Change logΒΆ

7fdb7f97 2021-05-14 minor update in inputparser
94d31f08 2021-05-14 updated tests for inputparser
aaf6f96d 2021-05-13 updated use of inputparser in other drivers
1a55b630 2021-05-13 updated tpadriver
f5684403 2021-05-12 updated response solvers
5e489f5b 2021-05-12 updated scfdriver; moved electric_field to method_settings
4cc8801e 2021-05-12 updated inputparser
5a92fef8 2021-05-07 updated _copy in MemBlock
36e95c08 2021-05-07 updated scf_tensors
db387a47 2021-05-05 minor update in documentation
9889306a 2021-05-05 updated documentation
0b708ef6 2021-04-29 updated MemBlock
dddbe4ae 2021-04-27 updated
ab13ec03 2021-04-27 fixed cube files in TDA/RPA
5c76c2d1 2021-04-23 version 1.0-rc2
ae7ee2df 2021-04-21 minor cleanup
5c7f2a25 2021-04-20 Fix windows compilation and testing
badee0a6 2021-04-20 updated electric field in scfdriver
5022b7ba 2021-04-15 minor update in python tests
2620b673 2021-04-15 minor cleanup for py::array_t
af3128a2 2021-04-15 Merge branch 'nicer-molecules' of into nicer-molecules
dcf52a9f 2021-04-15 Fix test flakiness
d27201c4 2021-04-14 cleanup
30906d82 2021-04-14 Remove noexcept
6c69c981 2021-04-14 Fix code review comments
f317ea8e 2021-04-14 Bind transform method of MolecularOrbitals
5611afd6 2021-04-14 Use new compute_in_mem overload for MO ints
4a990cb7 2021-04-14 Add another compute_in_mem overload to ERI driver
4c86eebb 2021-04-14 Fix return statement in _Molecule_read_xyz
1b946836 2021-04-14 Add method to read string in XYZ format
5ef24f86 2021-04-14 Rework command-line interface
26f4446f 2021-04-14 Document get_ortho_matrix
2c14f143 2021-04-14 Enforce const-correctness in XTBDriver
c0ece534 2021-04-14 Use PyClass, overload_cast_, and create throughout
99701834 2021-04-14 Fix Doxygen documentation for a `compute` overload
523d3c42 2021-04-14 Document (some of) ExportTwoInts bindings
7e0f8283 2021-04-14 Fix compilation error with Intel
c03551d4 2021-04-14 Fix compilation issues and tests
e2f78353 2021-04-14 Refactor one-electron integrals binding code
86fd80e7 2021-04-14 Refactor bindings for one-electron integrals
3fbb5388 2021-04-14 Add convenience functions to dipole matrix
40e3c4f9 2021-04-14 Add getter for electric dipole origin
cf966bec 2021-04-14 Add MemBlock ctors from raw buffers
abd96cfe 2021-04-14 Add converters from NumPy array to MemBlock
b796402a 2021-04-14 Refactor get_mpi_comm
af74b2f5 2021-04-14 Add a convenience printBasis function
1ee4f2c5 2021-04-14 Minor clean up of Molecule bindings
430e9af1 2021-04-14 more cleanup
7c9c7784 2021-04-14 cleanup
935b8238 2021-04-14 Fix TPA test
91000dfc 2021-04-13 Fix basis set files
f144c9fd 2021-04-13 Run YAPF
52ad5c95 2021-04-12 Add yapf to dev requirements
6d5c3cfe 2021-04-12 Remove old basis set files
75471006 2021-04-12 Update setup.{py,cfg}
a5c6cc72 2021-04-12 Apply Windows compat changes to src/pymodule/*
fe631c8b 2021-04-12 Apply Windows compat changes to src/python/*
f3e7ef51 2021-04-12 Apply Windows compatibility changes to src/*.{hpp,cpp}
932d70a0 2021-04-12 Rename basis set files to avoid "*", "(", and ")"
6eabc3cd 2021-04-12 Apply fixes for Windows to python_tests/*
55d94d0b 2021-04-11 enabled static electric field in scfdriver
a597b252 2021-04-09 updated
1a551c3f 2021-04-08 Merge branch 'Den-append' into 'master'
c6a1eb34 2021-04-08 Expose DenMat::append to python
234eccb8 2021-04-08 updated docs/mocks/
1c003663 2021-04-06 more cleanup
88ee3d9d 2021-04-06 prints cppe version
58f09276 2021-04-06 cleanup
69d9b233 2021-04-04 added exciton model reference
7d443d92 2021-04-03 added D4 dispersion correction in
e04ae178 2021-04-03 added VeloxChem reference
5cbdd6e3 2021-04-03 updated XTB driver
cae0313e 2021-04-02 cleanup in
bd4d7a2c 2021-04-01 updated
5b4da20d 2021-04-01 updated yaml file; fixed
6f192dc2 2021-03-30 updated for geometric 0.9.7
6800f380 2021-03-30 updated relative_residual_norm in linear response solvers
2adf0e94 2021-03-30 restored cppe version requirement
321e9194 2021-03-28 updated license
2002e5fc 2021-03-27 merge master into dftd4 branch; fix merge conflict
c75fe89a 2021-03-27 updated yaml file
9b6300ce 2021-03-27 updated the norm of solution vector in linear response
ea774ea0 2021-03-27 updated the norm of solution vector in linear response
edde4438 2021-03-27 Merge remote-tracking branch 'origin/master' into xinstest
4ed38b09 2021-03-27 updated AODensityMatrix and AOFockMatrix
cd6828bb 2021-03-20 minor fix in
246beece 2021-03-18 Merge branch 'fix-deprecation-warnings' into 'master'
cbd0b1b7 2021-03-13 fix deprecation warnings from numpy
6141d079 2021-03-04 updated requirements.txt and setup.cfg
891b2710 2021-03-04 Merge remote-tracking branch 'origin/cppe-fmm' into xinstest
d201f2da 2021-03-04 Merge remote-tracking branch 'origin/master' into xinstest
67c16f52 2021-03-04 updated install_requires for geometric and added
6f4d9ed0 2021-03-03 updated AOFockMatrix and tests
ea0d0fba 2021-02-25 Merge branch 'robertodr-master-patch-75003' into 'master'
51a5e7be 2021-02-25 minor fix
60d4f10d 2021-02-25 updated AODensityMatrix for open-shell cases
c763f094 2021-02-25 Update src/pymodule/
bccc663f 2021-02-25 Refactor .gitlab-ci.yml
0f21545d 2021-02-21 cleanup in tests
a6fd94c0 2021-02-21 further updated tests
5666292f 2021-02-21 further updated tests
4e94fa78 2021-02-20 updated tests
760288de 2021-02-20 cleaned up dead code
622db267 2021-02-19 cleanup in python_tests
61346649 2021-02-16 updated yaml file
f277a2d9 2021-02-16 updated
5d45c128 2021-02-15 updated yaml file
8a72303f 2021-02-15 updated inputparser
ac0c620d 2021-02-14 updated inputparser tests
07216ecb 2021-02-14 refactored inputparser
7614720f 2021-02-13 minor formatting in python tests
d4b67deb 2021-02-12 minor update in
e6de7438 2021-02-12 minor update in
c27164f7 2021-02-12 use str() in open()
a5837dfb 2021-02-12 updated OutputStream
ec7d8314 2021-02-10 updated
31f2dfcf 2021-02-10 updated
56aba8e2 2021-02-10 added default comm and ostream
ce28baa8 2021-02-10 added default comm and ostream for gradient driver
a7d6505a 2021-02-10 minor update in docstring
8fbe6328 2021-02-06 use make_shared in src/python
5eb18878 2021-02-06 prints input groups in output
5c67414f 2021-02-06 added default comm and ostream
db109fa0 2021-02-06 added default comm for two-electron integral driver and visualization driver
19c54480 2021-02-06 added default comm for one-electron integral drivers
507c9af9 2021-02-06 added default comm and ostream for linear response
d758810f 2021-02-05 added default comm and ostream for scfdriver
b87e4c94 2021-02-04 Merge branch 'robertodr-master-patch-58112' into 'master'
9848816c 2021-02-04 Update README.rst
7544ca83 2021-02-03 added nto_pairs option for NTO analysis
5458d7ba 2021-02-03 minor formatting in main and scfdriver
a7c95f9f 2021-02-01 Merge branch 'robertodr-master-patch-63339' into 'master'
86663eec 2021-02-01 Fix tests on Windows
55c9318a 2021-01-28 Typo fix in XCIntegrator.cpp
c7bf55df 2021-01-28 * Some improvements to integration code and polish of XCIntegrator.cpp
d2ce64d9 2021-01-28 * Additional formatting in XCIntegrator.hpp
b995a241 2021-01-28 Merge branch 'OpenDFTII' into 'master'
f038f42b 2021-01-28 Added Becke88A and Becke88B and some other things, but the code still yileds the wrong number of electrons after integration
7a940808 2021-01-27 Merge branch 'conda-build' into 'master'
6e12b70d 2021-01-27 Copy python tests
f7b72611 2021-01-26 updated requirement of loprop
1546ce5c 2021-01-25 updated requirement of loprop
bab3dd4f 2021-01-23 Update .gitlab-ci.yml
fa27fe79 2021-01-23 Update .gitlab-ci.yml
1cc93263 2021-01-23 Update .gitlab-ci.yml
ce0be5a7 2021-01-23 Update .gitlab-ci.yml
f6fbcea4 2021-01-23 Update requirements.txt
6b22f12b 2021-01-23 Update .gitlab-ci.yml
3bf28aed 2021-01-23 Update requirements.txt
46e757e9 2021-01-23 Fix .gitlab-ci.yml
d115b336 2021-01-23 Add virtual environment cleaning to unit tests.
1ceb0a31 2021-01-20 * Fix denmat enum error.
08f82493 2021-01-20 * Add open-shell restricted density matrix type.
869cbce9 2021-01-20 added test for zero beta electron
2a47dd1e 2021-01-20 Merge branch 'master' of
0fdb5a65 2021-01-19 Fixed density generation for zero number of alpha or beta electrons.
b2740e2a 2021-01-18 added get_avail_basis for MolecularBasis
93ed539f 2021-01-16 updated TPA output for reduced expression
41d01b4a 2021-01-15 updated
0a57f3fa 2021-01-13 updated TPA output
eacc488b 2021-01-13 added get_mo, get_density and get_two_particle_density for VisualizationDriver
2bf60c40 2021-01-06 updated docs/Makefile
d58601a8 2021-01-06 Merge remote-tracking branch 'origin/master' into dftd4
7f7b040f 2021-01-04 updated distributed arrays in LR/CPP/C6/RPA solvers
1932d31d 2021-01-03 updated assertMsgCritical and error messages
a81b4365 2021-01-03 checks number of MPI processes in SCF and response
542680d7 2021-01-03 prints number of frequencies in LR and CPP solver
1fe07115 2020-12-30 added cube_points option for TDA/RPA
2dd1ee91 2020-12-30 minor update in cube generation
0085e3d6 2020-12-30 updated detachment/attachment densities; updated test in
f7dbd1cf 2020-12-30 updated python_tests/
763b5b3e 2020-12-29 restored detachment/attachment densities in RPA
de320403 2020-12-29 fixed detachment/attachment densities in RPA
8b2e2769 2020-12-27 minor cleanup in TDA
83081e58 2020-12-27 updated batch communication in DistributedArray constructor
aca08105 2020-12-27 updated TPA printout
0b02d708 2020-12-27 updated (1) lrmat2vec and lrvec2mat, and (2) excitations in lreigensolver and tdaexcidriver
e69982de 2020-12-22 Merge branch 'master' of
d18f120f 2020-12-22 minor cleanup
46dbc8e0 2020-12-22 updated setup.cfg for flake8
05d45e2d 2020-12-20 updated docs
173b9e3d 2020-12-18 Merge remote-tracking branch 'origin/master' into tpa_cleanup
23a1b514 2020-12-18 TPA: updated handling of s4 and t4 terms
7192c83f 2020-12-18 updated batch communication in
8bbb6f7b 2020-12-17 cppsolver only returns kappas and focks in nonlinear response
ad530028 2020-12-17 TPA: computes Nx and Nxy on the fly
a4175fe4 2020-12-17 TPA: parallelized T[4]
66b26b23 2020-12-16 TPA: cleanup in T[4]
e7154daf 2020-12-16 updated origin of dipole moment for charged molecule
f46c6048 2020-12-15 added mpi_size_limit
60eea1dc 2020-12-14 updated read and write of distributed arrays; communicate in batches
cf0f182b 2020-12-13 minor update in environ and mpitask
e684f487 2020-12-12 removed nonlinear_flag in lrsolver
e2cb23d0 2020-12-12 replaced nonlinear_flag by self.nonlinear in cppsolver and linearsolver
2fd67783 2020-12-12 added nonlinear_flag in graceful_exit
79d1f990 2020-12-12 updated read and write of checkpoint files in linear response solvers
a23375e3 2020-12-12 Merge remote-tracking branch 'origin/master' into tpa_cleanup
2abda4c9 2020-12-12 enabled  graceful exit in TPA's CPP solver
4a300ec6 2020-12-11 updated
0bc04543 2020-12-11 Merge remote-tracking branch 'origin/master' into dftd4
47152375 2020-12-11 updated contact info in src/moldata
f9d37b0d 2020-12-11 minor cleanup in scf first-order properties
dec1e649 2020-12-11 updated
a0b63656 2020-12-11 Merge remote-tracking branch 'origin/master' into ir_raman
2ac89600 2020-12-11 renamed scf properties to scf first-order properties
6ce8fade 2020-12-10 TPA: saves fock matrices in checkpoint file
bcec52c1 2020-12-10 TPA: get_fock returns distributed array
168bde9f 2020-12-09 added collect_vectors_in_columns in
2fa15abf 2020-12-09 use Scatterv in DistributedArray
ddbd3559 2020-12-08 Makefile also copies pymodule files to BUILD_LIB
59d21254 2020-12-08 updated citation in readme
9570b3ed 2020-12-08 restor
9236cf76 2020-12-08 prepare for dipole moments
5dae7919 2020-12-08 use MPI_ERR_OTHER
0cfe0905 2020-12-08 minor update in
e8be2dea 2020-12-08 updated
31822af0 2020-12-08 added dipole_in_debye constant
c342864d 2020-12-08 cleanup in
c61ba212 2020-12-08 Small changes in properties printout
a859822b 2020-12-08 Small change, printout also in Debye
f4b5f09c 2020-12-07 Change name of module; compute, print function
229bde50 2020-12-07 cleanup in TPA code
f4ae29c6 2020-12-07 TPA: updated handling of Nc and kc terms in get_x3_a3 and get_x2_a2
473d2ca1 2020-12-07 TPA: minor cleanup
e43cee3b 2020-12-07 TPA: computes the Nc terms on the fly
1405d5ca 2020-12-06 TPA: updated reduced driver
b9af9ba8 2020-12-06 TPA: minor cleanup in full driver
d2ce753a 2020-12-06 TPA: more cleanup in full driver
9182a41d 2020-12-06 TPA: cleanup in full driver
e22b36e8 2020-12-06 TPA: distributed Focks from get_fock
8d52adb2 2020-12-06 TPA: fix indentation
4924506c 2020-12-06 TPA: distributed Focks from CPP
10c4b540 2020-12-03 Adding oneelectronprop to main and execute after successful SCF
fc8c5b10 2020-12-03 Polishing and printout of results
08abae2d 2020-12-02 Fixing spelling error
7e4009fc 2020-12-02 Fixes to get correct result for dipole moment
c078fefa 2020-12-02 Taking from geom_opt branch
001df08a 2020-12-02 Adding oneelectronprop to main and __init__
d4cd8626 2020-12-01 Renaming file, changes in calculation of nuclear dipole contribution
5b2d6743 2020-11-29 use ld in Makefile
e57043da 2020-11-29 1) angs -> angstrom; 2) updated parse_frequencies
4ca25733 2020-11-26 updated test_dgemm
a3f05c9d 2020-11-26 Merge branch 'fix-deps' into 'master'
87df2860 2020-11-26 Make CPPE an optional dependency
ac837c6a 2020-11-25 Merge branch 'fix-setup-cfg' into 'master'
5fb59e4a 2020-11-25 Update setup.cfg
3a9b80dd 2020-11-25 New branch for one-electron properties, IR and Raman
be6b9cbf 2020-11-24 Merge branch 'pep-517' into 'master'
ea903cea 2020-11-24 Refactor
a680d188 2020-11-22 updated c_dgemm in src/python/ExportMath.cpp
aa4237e8 2020-11-22 added c_dgemm in src/python/ExportMath.cpp
520462fe 2020-11-22 fix TPA
829dfa23 2020-11-22 merge origin/master into tpa_cleanup and fix merge conflict
42d515e6 2020-11-21 cleanup in TPA code
a641783a 2020-11-21 preliminary parallelization of get_other_terms in TPA
1b54d038 2020-11-13 updated keywords.rst
ac4740e7 2020-11-13 updated installation.rst
a2262daa 2020-11-12 updated docs/inputs/keywords.rst
2f799878 2020-11-12 minor update in NTO and detachment/attachment analysis
3cf0f950 2020-11-12 updated and
7e90c470 2020-11-12 updated get_nto and get_detach_attach
45a7e8ff 2020-11-12 added
8b4e9dee 2020-11-12 added detachment/attachment analysis in lreigensolver
d4e1b960 2020-11-11 added detachment/attachment analysis in tdaexcidriver
1c913d0b 2020-11-09 minor update in
e296f6f2 2020-11-09 added select_scf_driver and select_rsp_property in
0eb701d5 2020-11-08 minor update in docs for installation
5b5d211e 2020-11-08 updated docs for installation
19cdf500 2020-11-08 updated docs for input keywords
eb1da164 2020-11-08 Merge remote-tracking branch 'origin/master' into docs
cec43df3 2020-11-08 Merge branch 'master' of
79b9f20d 2020-11-08 updated
08c9d2d5 2020-11-07 updated get_nto in
44ac9e86 2020-11-07 added write_nto_cubes in
31501dbd 2020-11-07 added NTO analysis in lreigensolver
b39cc7a5 2020-11-07 added get_nto in
5e1848b3 2020-11-07 added
b2823b24 2020-11-06 added
a5a22071 2020-11-06 cleanup in NTO analysis
7bc866bb 2020-11-06 added NTO analysis in tdaexcidriver
aa5a7925 2020-11-03 updated text in documentation
900b82e9 2020-11-02 updated docs
b70630df 2020-10-30 updated Codata
f2fa380c 2020-10-30 updated tdaexcidriver and lreigensolver
8302b3ce 2020-10-30 updated tdaexcidriver
0b0003f3 2020-10-28 updated test_ecd
263784b6 2020-10-28 minor cleanup in optimizationdriver
ad5d67e5 2020-10-28 added get_ic_rmsd method for Molecule
6325b689 2020-10-27 trivial formatting
8aa638e7 2020-10-27 added test_ecd
a7b69549 2020-10-27 updated magnetic dipole in tdaexcidriver
f09acc6d 2020-10-27 added magnetic dipole in tdaexcidriver
d53f069d 2020-10-26 minor update in docstring
2578a8ce 2020-10-26 more compact output from optimization driver
a47b80c8 2020-10-26 prints statistical deviation between optimized and initial geometries
b286bf8d 2020-10-26 updated summary of geometry optimization
554a61f0 2020-10-25 updated yaml file
fbd38a22 2020-10-25 updated yaml file
68644fcf 2020-10-25 cleanup in python_tests
d948741b 2020-10-25 minor cleanup
96249f72 2020-10-25 updated
3093c187 2020-10-25 added write_xyz method for Molecule
7d221f66 2020-10-25 updated config/ for xtb
d93eb264 2020-10-24 updated requirements.txt
392ff548 2020-10-24 updated yaml file and requirements.txt
2a0eba48 2020-10-24 minor update in
61009482 2020-10-24 updated yaml file and requirements.txt
b58dc26a 2020-10-24 added magnetic dipole for get_prop_grad; use magnetic dipole in lreigensolver
1af101e9 2020-10-24 renamed rhs to prop_grad; renamed dipole to electric dipole
2e18c6c1 2020-10-24 updated printout of vibrational analysis
0289f16e 2020-10-23 prints vibrational analysis
0b74b57b 2020-10-23 prints summary of geometry optimization
4e3e997b 2020-10-23 added maxiter input in optimize group
52a9d50a 2020-10-21 cleanup in utils
37e9fd29 2020-10-21 minor cleanup
29ad9685 2020-10-21 use pathlib in more places
ed76c77f 2020-10-21 updated file handling in XTB
0158b749 2020-10-21 prints kcal/mol in the summary of geometry scan
b8f58926 2020-10-21 updated summary of geometry scan
5854ab06 2020-10-20 improved summary of geometry scan
ae4fae98 2020-10-20 prints summary of geometry scan
fb556c6e 2020-10-20 update filename handling
e8b04f90 2020-10-20 added constraints input under optimize group
b1f6afc5 2020-10-20 cleanup; readded
aae142c6 2020-10-20 Update charge and multiplicity in each geometry optimisation step.
ae12d927 2020-10-19 updated pybind11 requirement
57b590b6 2020-10-19 updated optimization driver and engine for scf and xtb
302a0a1a 2020-10-19 fix merge conflict
276d8f57 2020-10-19 updated gradient driver for scf and xtb
93908f66 2020-10-19 Merge branch 'primitives' into 'master'
d53c6d13 2020-10-19 Add iterators for molecular and atom bases
cc7f778b 2020-10-19 updated XTBDriver with output handling
31b0c777 2020-10-19 Fixing charge and multiplicity handling in XTB code.
e9d87fd0 2020-10-18 Adding optimization bug
ede57d65 2020-10-18 Split XTB gradient driver into separate class
64b5e20c 2020-10-18 Adding XTB gradient code
0505b783 2020-10-18 Merge branch 'dftb'
2fd8a5aa 2020-10-18 Exposing additional XTBDriver class methods to Python
a56cd185 2020-10-18 Add missing file.
eaca6a95 2020-10-18 Enable DFTB-B SCF in VeloxChem via XTB package
166e4a99 2020-10-18 Enable DFT-B SCF
5b446d7d 2020-10-18 Some polish of XTBDriver class
913b1e5e 2020-10-17 Bringing back changes to basis set definition
7579fd0c 2020-10-17 Removed mangling of python test
851617f5 2020-10-17 updated and
e28d0f0f 2020-10-17 Merge branch 'geom_opt'
7c18a55c 2020-10-17 Fix pybind11 install in testing phase.
b87d36bb 2020-10-17  - Fixed define for XTB Package inclusion.
a0bc1378 2020-10-17 Enabling XTB package in VeloxChem
60fa5827 2020-10-16 Fixed potfile type in CPP tests
27b48431 2020-10-15 Merge branch 'pathlib' into 'master'
6a2756b9 2020-10-15 Use pathlib for path manipulations
9cb21b3e 2020-10-09 updated output in
bfb6cf2f 2020-09-23 minor update in test_e2
8078f6dc 2020-09-23 added get_e2 in
11ef01b6 2020-09-21 updated config/
f9e06731 2020-09-21 updated yaml file
68f26de4 2020-09-21 cleanup in and
f39471f3 2020-09-20 updated tempfile in
01163f67 2020-09-20 added optimize group in the input file
0ee27b44 2020-09-19 minor update in gradient test
c269bfb0 2020-09-19 removed mpi::duplicate and mpi::destroy
b30befb5 2020-09-18 added with geomeTRIC
d1b826fb 2020-09-18 added with numerical gradient
bce4aaf6 2020-09-03 Merge branch 'master' into tpa_cleanup
3ce335b1 2020-09-03 updated yaml file
d6d8381d 2020-08-30 minor update in tpa output
b5e4c9da 2020-08-29 added
e276f139 2020-08-29 updated nonlinear_flag in cppsolver and linearsolver
d2fadf2c 2020-08-28 Merge remote-tracking branch 'origin/master' into tpa_cleanup
67b4827b 2020-08-28 minor update in docstrings
0a588100 2020-08-28 updated inputparser test
92886b15 2020-08-28 Added docstrings
49b10a34 2020-08-14 minor update in TPA
470fa9db 2020-08-13 updated Fock build in TPA
e25a60e2 2020-08-12 minor update in TPA printout
b7ca025d 2020-08-05 minor cleanup in TPA
3a1e83d7 2020-08-05 updated TODOs in TPA
4baab2a7 2020-08-04 updated batch size in response
e1aa16d4 2020-08-04 use SCF Fock matrix in TPA
2833177c 2020-07-23 Changed signs and formatted output
574311f9 2020-07-09 Merge branch 'master' into tpa_cleanup
cfc4706a 2020-07-08 Merge branch 'master' into dftd4
4949c740 2020-07-08 minor update in
6f7ce98c 2020-07-08 minor update in dispersion model
92b638ea 2020-07-07 Merge branch 'master' into dftd4
a78ca7be 2020-07-07 Merge branch 'master' into tpa_cleanup
a9c4d8af 2020-07-07 minor update in error messages
ddb91151 2020-07-06 updated occupation number in SADGuessDriver
f5da99e4 2020-07-06 Merge remote-tracking branch 'origin/master' into dftd4
b9c1fd43 2020-07-06 updated inputparser in tpadriver
4832e504 2020-07-06 Merge remote-tracking branch 'origin/master' into tpa_cleanup
503091c1 2020-07-06 updated inputparser
968e3ff1 2020-07-04 Merge remote-tracking branch 'origin/master' into tpa_cleanup
c603504d 2020-07-03 updated and setup files
7816cda2 2020-07-02 minor update in tpa
0f12dc67 2020-07-01 more cleanup in tpa
83946bc5 2020-07-01 cleanup in tpa
4b893882 2020-07-01 more cleanup in tpa
89f8ea58 2020-07-01 cleanup in tpa
4a7ddc36 2020-06-30 enabled checkpoint files for tpa
b6fd8941 2020-06-30 updated docstrings in tpa
8ddb7f93 2020-06-30 cleanup in
74b6342e 2020-06-30 reorganized tpa code
7cdb55fb 2020-06-27 added tpa_type input option for tpa
f8870802 2020-06-27 more cleanup in tpa
3a81a697 2020-06-26 cleanup in tpa
b6e5871e 2020-06-26 enabled reduced_tpa input option for tpa
69177bd6 2020-06-25 added batch_size input option for tpa
293d4964 2020-06-25 added real part of Focks and removed plot functions, based on commit 7f1c49b0
c403f959 2020-06-23 fixed issue with the pytest with mpi
74359e89 2020-06-18 added real part of fock to get_fock_dict_II_red, addded option for choosing between full or reduced or both
7f1c49b0 2020-06-17 cleanup in tpa
1985a8b5 2020-06-17 more cleanup in tpa
12756fc1 2020-06-16 cleanup in
240bc2ad 2020-06-16 cleanup in
0dff57ae 2020-06-16 minor cleanup in cppsolver
780c279e 2020-06-16 cleaning up and a test for the reduced
c91140a0 2020-06-14 Merge remote-tracking branch 'origin/master' into tpa_contig
e5b4248d 2020-06-13 updated
73fd7571 2020-06-13 minor update in method_dict
7b2ec5fd 2020-06-13 updated method_dict
52b47eb3 2020-06-13 updated config/
56206c0e 2020-06-12 Merge remote-tracking branch 'origin/master' into tpa_contig
496d9574 2020-06-12 updated
0eda73f1 2020-06-12 updated inputparser
02962033 2020-06-12 updated config/
18514d51 2020-06-12 use batch_size in get_two_el_fock_mod_r
e38bfae5 2020-06-11 minor fix to thresh_conv and thresh_lindep
1dc9284c 2020-06-10 Added option for specifying convergence and linear dependence threshold for response solver in the TPA input file
f6aab750 2020-06-10 minor cleanup in tpa
b3cb13c3 2020-06-10 parallelized tpa via MPI
a8123940 2020-06-10 Merge branch 'master' into tpa_contig
3648ccb7 2020-06-09 updated polarizable embedding with cppe
8fc47058 2020-06-07 tpa_contig
b05702a9 2020-06-01 added outer in src/python/ExportMath.cpp
2eba3ef4 2020-06-01 LR eigensolver: return solutions or write solutions to checkpoint file
c51c044b 2020-05-31 linear response solvers: return solutions or write solutions to checkpoint file
880314a7 2020-05-30 scfdriver: exit loop right after convergence
4f78659f 2020-05-30 updated mp2driver
2867c093 2020-05-30 cleanup in src/python/ExportMath.cpp
6beef0f2 2020-05-30 added multi_dot in src/python/ExportMath.cpp
7e18eb21 2020-05-29 restored test_c6 and test_pulsedresponse
6d356aca 2020-05-29 restored scfdriver
a0f002b5 2020-05-29 updated test_loprop and test_inputparser
04e26b31 2020-05-29 fixed header in src/python/ExportMath.cpp
bc4be4d4 2020-05-29 updated pulses task type in
cb8b8b7e 2020-05-29 updated printout in pulsedrsp
bc8fea65 2020-05-29 further updated
274bed38 2020-05-29 updated
1581bee9 2020-05-29 updated C6 tests
1a58c2fa 2020-05-28 added eigh in src/python/ExportMath.cpp
d47fdb0b 2020-05-28 use contiguous memory in np.matmul
809945db 2020-05-28 added matmul in src/python/ExportMath.cpp
78895fcd 2020-05-28 linear response solvers: check norms of gerade/ungerade parts of trial vectors
429b1261 2020-05-28 scfdriver: exit loop right after convergence
5abba783 2020-05-28 fixed e2n_half_size for multiple batches
2c396bec 2020-05-26 updated get_scf_range in scfdriver
b65f8595 2020-05-26 cleanup in linear resonse solvers
f7d53f12 2020-05-25 updated batch size in linearsolver
dd99e1d8 2020-05-25 minor update in
ad46429c 2020-05-25 further parallelization in linear response solvers
b410838b 2020-05-24 do not overwrite converged scf checkpoint file
522cfe45 2020-05-24 cleanup in mointsdriver
49b48a05 2020-05-24 cleanup in rspc6
0a7296b9 2020-05-24 prints maximum gradient element in scf
3efb76c1 2020-05-22 updated for openblas and gnu
2071563b 2020-05-18 added subspace printout in profiler
2248f850 2020-05-18 prints more information about the molecule
4dcba206 2020-05-18 minor update in batch_size
a790130a 2020-05-14 updated timing in scf
67ddbd9c 2020-05-08 minor update in loprop test
7361f1f1 2020-05-08 fixed nonlinear_flag in cppsolver
3724d3e1 2020-05-08 updated profiler output in scf
69a66ef4 2020-05-07 updated criterion for graceful exit
39bd6741 2020-05-07 updated graceful_exit functions
0fba1de6 2020-05-06 fixed default min_basis in scfdriver
82025c33 2020-05-06 added
893f7de1 2020-05-06 added linearsolver as base class for linear response solvers
b62d40e3 2020-05-04 use signal handler in CPP solver
93c03c3c 2020-05-04 guess batch size in linear response
d26f1abe 2020-05-04 prints batch information in linear response
b23d018a 2020-05-03 use signal handler in LR solver
36964ee3 2020-05-03 added docstrings
e917cc0a 2020-05-03 added get_slurm_maximum_hours
a49300af 2020-05-02 Minor fix in mpitask
f211ff6e 2020-05-02 use profiler in scfdriver
a8c15365 2020-05-02 added signalhandler and use it in scfdriver
bc6b366b 2020-05-01 cleanup in mpitask and outputstream
db9bff81 2020-04-30 use distributed arrays in C6 solver
03d6e41c 2020-04-30 use distributed arrays in LR eigensolver
f42a9ed2 2020-04-29 cleanup in LR eigensolver
bbc836a3 2020-04-28 cleanup in response solvers
1705ff71 2020-04-28 use distributed arrays in cppsolver
41a92906 2020-04-28 added
4ac9d880 2020-04-27 cleanup in lrsolver
7b15e077 2020-04-27 reads and writes distributed array in lrsolver
476069d7 2020-04-26 fixed memory usage printout in lrsolver
c8229672 2020-04-26 prints memory usage in lrsolver
489c38e0 2020-04-25 fixed 1d array in distributedarray
63affdb4 2020-04-25 skip converged op_freq in LR solver
b647ddb9 2020-04-25 first version of distributed storage of trial vecs in LR
add8229c 2020-04-24 Exit gracefully when response is not converged
aab23b8b 2020-04-24 Updated memoryprofiler
aeada538 2020-04-03 Minor update in __init__
c8885da8 2020-04-02 Exit gracefully when scf is not converged
75838ad9 2020-03-31 Updated memprofiler
1fa270bc 2020-03-29 Updated memory profiling and tracing in cppsolver
9a9dfa48 2020-03-27 Updated memory_profiling and added memory_tracing in cppsolver
b03e19c1 2020-03-26 Added psutil in installation docs
4ca9a5f9 2020-03-26 Minor update in memprofiler
98c30b5e 2020-03-25 psutil added as install requirement
0b667cd1 2020-03-23 and respective output in cppsolver added
05dd70e9 2020-03-16 Added batch_size option for cppsolver
99cc1ac3 2020-03-15 Silent in-memory integral transformation
308a4d0f 2020-03-14 Allow conda-style clang++ compiler on mac
a5d52a1d 2020-03-12 Updated nonlinear flag in lrsolver and cppsolver
6ff7ce92 2020-03-12 Merge remote-tracking branch 'origin/custom_rsp_fuctions'
c98a15d1 2020-03-12 minor cleanup in
ea67b077 2020-03-11 removed .cpp.h5 files from expected test values
0da07daf 2020-03-11 custom property enabled & custom checkpoint file names
1588e769 2020-03-09 update version tag
d63251a1 2020-03-04 reconfigure before googletests
35d883fa 2020-03-04 fix release part of Makefile
f0ad3f62 2020-03-03 adapt gitlab ci script
6c92562f 2020-03-03 Prepare for pip install
32f925d0 2020-03-03 docs: update year/version
93630d0d 2020-03-03 Add install notes on docker
5a309ee9 2020-02-28 version 1.0-rc
a885cba0 2020-02-28 Updated documentation
7b353a1b 2020-02-28 Merge branch 'loprop' into 'master'
1cb6a79f 2020-02-28 sample loprop input
72692a05 2020-02-28 missing import
adb69234 2020-02-28 missing import
1fd30cff 2020-02-28 basis to site installdir
75f39a0f 2020-02-28 Revert "copy basis to pymodule"
53029564 2020-02-28 copy basis to pymodule
1039ddf6 2020-02-28 copy compiled lib to pymodule
c10d7832 2020-02-28 spellfix
39a3e968 2020-02-28 tweak gitlab ci, workaround intelpython pip
ffc4e724 2020-02-28 package dir in setup to src
c3378608 2020-02-28 restore
b5c245be 2020-02-28 skip build stage for now
62c72dc4 2020-02-28 gitlabci path
4a28ffbb 2020-02-28 fixup
7f96b24f 2020-02-28 requirements files
8314044f 2020-02-28 install from requirements file in gitlab ci
542d0c9e 2020-02-28 pip install
e0320c6f 2020-02-28 loprop in
4c890686 2020-02-28 remove unused method + update loprop settings
1e257be9 2020-02-28 fix processing basis from loprop
dc4fc144 2020-02-28 input verification
43ee485c 2020-02-28 remove integration test mock
76db48d0 2020-02-28 get occupied/atom info
559800f8 2020-02-28 fixup
290ca58d 2020-02-28 add count_per_atom
ecfafd5a 2020-02-28 forgot source!
54211ae9 2020-02-28 new basis set in loprop tests
c8cf3074 2020-02-28 remove breakpoint
6ba323d7 2020-02-28 backup
1c174a52 2020-02-28 fix parser tests for loprop
aaddf87b 2020-02-28 cleanup in test file for loprop
7e87e22a 2020-02-28 fix some args, write to hdf5 now
a9a7c07f 2020-02-28 fix checkpoint name
5e179407 2020-02-28 define loprop checkpoint
e7647b8f 2020-02-28 add testing loprop framework
3b504238 2020-02-28 loprop from main
05cf8e82 2020-02-28 backup
5ee6aa01 2020-02-28 backup
f1ec421d 2020-02-28 testfile
24a6eea0 2020-02-28 loprop skeleton in driver
f6500aab 2020-02-28 Fix kappa in linear response solver
e5546a94 2020-02-28 Updated linear response solver
f54210ad 2020-02-25 Merge remote-tracking branch 'origin/cppsolver_memory_fixes'
06f2b17b 2020-02-25 updated config files
f885b75d 2020-02-25 Merge branch 'master' into cppsolver_memory_fixes
acc40ba2 2020-02-25 removed print statement
812513a0 2020-02-25 usage of 'solutions' and 'residuals' improved
dea27de6 2020-02-25 cleanup
897973df 2020-02-18 Fix compiler warning
0582d6e6 2020-02-18 Remove unused variable
9a1bf0f6 2020-02-18 Added installation instruction on Arm
2964dfb2 2020-02-18 Checks cray-libsci in config/
b386f4a2 2020-02-14 Updated default vlx script
dd16ab50 2020-02-14 Include python minor version in vlx script
e8fd64e9 2020-02-12 Merge branch 'mainfix' into 'master'
b662ec2a 2020-02-12 Remove package level import of main function
ceb13eed 2020-02-11 Merge branch 'unittests' into 'master'
fd968d5c 2020-02-11 Restore testfile with conditional execution (>=3.7)
15717727 2020-02-11 Updated installation instructions
60dd5504 2020-02-11 Remove testfile requiring Python 3.7
42277e54 2020-02-10 Revert "Minor update in installation instructions"
12fd9e21 2020-02-10 fix test
ff1ca633 2020-02-10 Unit tests for input parser
46b0e587 2020-02-09 Minor update in installation instructions
aa5b4604 2020-02-09 Added build instructions for CPPE
d1495c7d 2020-02-08 Makefile.setup: python minor version explicit
a8e9e26f 2020-02-08 Further updated installation instructions
dc6414fe 2020-02-08 Updated installation instructions
21c1ea6a 2020-02-08 Updated descriptive text for linear response input files
77e71acd 2020-02-08 Added PE example input
3ed3b47b 2020-02-08 Updated mocks/
dad2a528 2020-02-07 Fix header file
3e2ce56d 2020-01-28 Merge branch 'c6solver' into 'master'
2c087191 2020-01-28 Merge branch 'master' into c6solver
cc6c3eab 2020-01-16 Added unittest for dispersion model
99936220 2020-01-15 pytest added, further polishing
302a3d26 2020-01-11 Minor update in buildVdwRadii
8f19984b 2020-01-07 Minor update in dispersion code
e4cdd6d6 2019-12-30 Added dftd4 dispersion energy and gradient for molecule
79b8a900 2019-12-24 Added covalent coordination numbers in molecule
78c1e745 2019-12-24 Updated partial charges in molecule
a7b225a5 2019-12-24 Added coordination numbers in molecule
ee359270 2019-12-23 Updated occupation number in initial guess
6774537b 2019-12-21 - Updating XCode folder ignore definition.
7b6381a2 2019-12-17  - Small documentation polish.
b7f70991 2019-12-11 heavy polishing
ce1e39e2 2019-12-10 Added read_dalton input option for cubes in visualization
e42b35c1 2019-12-09  - Adding VeloxChem to/from Dalton AO matrices transformation subroutines.
0a4c2920 2019-12-06 fixed integral calculation
a7b0ea06 2019-12-05 calculate c6 value
ec2f54c2 2019-12-04 Minor update in python tests
d6b905b9 2019-12-04 Disabled cuda detection in
3e0838b0 2019-12-04 c6solver1.0 added
1560ba0f 2019-12-03 Updated
54e1ce1c 2019-11-30 Added flush in mp2 output
9351002b 2019-11-29 Updated mp2driver
766ac0ae 2019-11-26 Updated exciton model output
4e97f172 2019-11-25 Enabled charged monomers in exciton model
412e153f 2019-11-25 Added response_functions key to rsp_property
b811df09 2019-11-25 lrsolver returs solution vectors
dab824b0 2019-11-25 Minor cleanup in moldata and orbdata
86a47f4b 2019-11-24 Minor cleanup in python code
dde2bdf0 2019-11-24 scfdriver: skip_iter depends only on e_grad
984ebe4b 2019-11-24 Updated gitigore
acacacf6 2019-11-24 Checks restricted flag in scf checkpoint file
112a1395 2019-11-18 Minor cleanup in moldata
2676e110 2019-11-18 Renamed python test for initial guess
ac4bf49d 2019-11-18 Cleanup in SADGuessDriver
e415b609 2019-11-18 Added unit test for occupation numbers in SAD guess
30970333 2019-11-18 Adjusted hydrogen parameter in initial guess
edfaefd3 2019-11-16 Removed tabs
4a6676b5 2019-11-15 Updated SAD guess unit test
002f290e 2019-11-15 Improved SAD guess for charged molecule
dbc97cb4 2019-11-15 Updated exciton model output
e2f953ea 2019-11-14  - Adding grid spatial extent computation function.
f79b2ea2 2019-11-12 Updated docstrings in lrmatvecdriver and rspproperty
f2b06da0 2019-11-12 Reorganized docstrings for Python classes
f1539c3e 2019-11-12 Updated docstrings
948e9eb7 2019-11-11 More cleanup in python code
f83b16e0 2019-11-11 Updated gitignore
bb75cc15 2019-11-11 Removed TDASigmaVectorDriver from C++ layer
f6ee0543 2019-11-11 Cleaned up; removed
ec4d7377 2019-11-11 Added reduce_sum for NuclearPotentialMatrix
70f6fefa 2019-11-10 Parallelized 1e nuclear potential integral
5665aea0 2019-11-10 Minor update in pulse test
ea9cbc30 2019-11-10 Reorganized response tests
369174f5 2019-11-09 No h5 files after python tests
1532d149 2019-11-09 Added diis_thresh option in input
e1d34d68 2019-11-08 Updated errorhandler
3fd1121f 2019-11-08 Adding pulsed response example/small documentation on webpage
a53699bd 2019-11-07  - Adding grid points based screening for LDA integration.
8a5b8fd4 2019-11-07  - Adding screening pattern generation for GTO values on grid.
44655362 2019-11-07 - Add shell pair screening function to LDA integrator.
36ca5ac6 2019-11-07  - Removed overlap matrix dependence from DFT code, since it does not work as good criteria for screening.
7925edcb 2019-11-07 Merge branch 'master' of
9799720d 2019-11-07 Added slda tests
400e591c 2019-11-07  - Adding shell pairs screening to LDA integration of Kohn-Sham matrix.
553e9311 2019-11-07 Updated yaml file
7018a6b8 2019-11-07 Added overlap matrix in exciton driver
9e77cb75 2019-11-07 Updated name in unit test
cf25c83a 2019-11-07  - Fixed typo.
7d831429 2019-11-07  - Updating Kohn-Sham matrix integrator interface.
ecb1cfd5 2019-11-07  - Add energy computation into LDA integration scheme for Kohn-Sham matrix.
9242d671 2019-11-07  - Fixed values distribution in new integration scheme for LDA.
5d788f8f 2019-11-07  - Adding non-screened version of new integration scheme for LDA case.
b7ea7d60 2019-11-05 Updated variable names in RPA tests
4071ed32 2019-11-05  - Use local storage for grid data.
77e61325 2019-10-30  - Disable NUMA implementation.
de40e461 2019-10-30 Cleanup in response code
2b9a8fb4 2019-10-30  - Adding NUMA aware constructor to CAOFockMatrix class.
2f498cf4 2019-10-29 Updated python tests for SCF and response
c68e71a0 2019-10-29 Updated split communicator for response
4a321eb7 2019-10-29 Moved use_split_comm to method_dict
1ef15c6c 2019-10-29 Response inherits qq_type and eri_thresh from SCF
383dafdd 2019-10-28 Updated split communicator for SCF
20c7bfcb 2019-10-28 Minor update in documentation
cf6e0746 2019-10-28 Minor update in docstrings in
82634ffc 2019-10-28 Temporarily disabled triplet in TDA/RPA
dc7f287e 2019-10-28 TDA writes checkpoint after convergence
7d8f2e7b 2019-10-28 Minor update in exciton model output
6ae90f37 2019-10-25 Fixed exciton model
806edfa0 2019-10-25 Use Hartree-Fock in the first step of L2-DIIS
b7ef6ae9 2019-10-24  - Small output polish.
ef1c2ecc 2019-10-24  - Fixec GGA bug.
96190812 2019-10-23  - Adding alternative LDA and GGA contribution evaluation code for perturbed Kohn-Sham matrices.
814e09ee 2019-10-22 update conda info
f97c9f25 2019-10-22 git log in docs
b39aa151 2019-10-21  - Small changes to CXCIntegrator class.
ea884fc6 2019-10-21 Minor update in scfdriver
a5728b15 2019-10-21 Added ERI/DFT/PE timing in RPA
5a5ffccc 2019-10-21 Minor update in scfdriver
7651085b 2019-10-21  - Another update for CXCIntegrator class for GGA case.
e0b12fe7 2019-10-21  - Exercise in futility...
6a914b83 2019-10-21 Updated installation notes
96a43313 2019-10-21 Updating pulsed response plotting functionality
93920d5c 2019-10-21  - Removed old integrator code for Kohn-Sham matrices.
ce86abc8 2019-10-20 Merge branch 'master' of
3924eaf4 2019-10-20 Minor update in excitondriver
91b1b64c 2019-10-20 Minor update in pulsedrsp
b7aeea5c 2019-10-20 Fixed split communicator for response
ebc48fd2 2019-10-20 changed sign of CEP in F(t) and hence needed to change sign in Fw definition. This was done to make the default CEP=w0*t0 correspond to a centered pulse
affc8495 2019-10-20 Added potential file in response checkpoint
6c84ade5 2019-10-20  - Adding new implementation for GGA contribution to Kohn-Sham matrix integration code.
d5c58c43 2019-10-20 Fixed polembed for very few sites
8f96152f 2019-10-20 Fixed split communicator for scf
cc89bd70 2019-10-20  - Removing old code from CDensityGridDriver class.
f624a2b0 2019-10-20  - Updating density grid computation scheme for GGA case.
c172d45c 2019-10-19  - Another implementation of exchange-correlation functional integration for LDA case.
1b519d06 2019-10-19  - Adding experimental implementation of density grid computation for LDA case.
e1da3cb5 2019-10-18 Temporarily disabled split communicators
fda125ea 2019-10-17 Updated setup files in config folder
05cbda50 2019-10-17  - Updated density grid computation schem with mixed density values generation scheme.
e2776bb3 2019-10-16 Merge branch 'master' of
56b1a854 2019-10-16  - Adding density grid formation using matrix x matrix multiplication scheme.
e48b72dc 2019-10-16 Merge branch 'master' of
27b1a972 2019-10-16 convert response function to polarizability
34029573 2019-10-16  - Move GTOs values computations into gtorec namespace.
b2929b37 2019-10-15 Prints nulcear repulsion energy before starting scf
a9066484 2019-10-15 Prints number of openmp threads
0d63d54e 2019-10-15 Fixed problem where zero padding that could shift the amplitudes of the pulse to the right
c484bd46 2019-10-14  - Removing debug info and enabling new integrator for LDA
5f78480a 2019-10-13  - Fixed positioning bug in GTOs grid matrix.
d108771e 2019-10-13  - Adding testing code.
c52c46e4 2019-10-12  - Fixed reduction clause in omp region.
c186c403 2019-10-12  - Small bug fix.
cb118334 2019-10-12  - Adding XC energy and number of electrons computations within new integration scheme.
e7dd2672 2019-10-12 Updated timing in scf
e4a1a13d 2019-10-12 Use Hartree-Fock in the first step of L2-DIIS
22768ce8 2019-10-10 Split communicators on 8 or more nodes
d3b9eb5e 2019-10-10  - Adding last step in computation of Kohn-Sham matrix at LDA level.
cfc0ffaf 2019-10-10  - Adding scaled GTOs matrix computation for spin-restricted LDA case.
85e9b771 2019-10-10  - Adding GTOs matrix computation for LDA case.
5242c1b3 2019-10-09  - Updating printing of timing in scf driver.
49da3f04 2019-10-09  - Removed memory leak from XC integration for zero order Kohn-Sham matrix.
6e93f686 2019-10-09  - Adding templated methods to CCudaDevices class for managing data transactions between host and devices.
84c9a988 2019-10-08 Minor change in cuda device printout
77cb8306 2019-10-08 Bring back user's include dir in
99965d9b 2019-10-08 Updated unit_tests/Makefile
7ecbbc95 2019-10-08 Disable GPU if compute capability is below 3
81b19cf9 2019-10-08 Disable cuda if cuda version is below 6
2932a16f 2019-10-08 Renamed to
3a51ab2e 2019-10-08 Renamed frequency variables for clarity and limited h5 output to zero-padded data only
91e042a9 2019-10-05  - Restructuring CUDA interface.
95fe98d6 2019-10-04 Parallelized compute_induction_operator in PE
175f0132 2019-10-04 Updated with number of cores
4a4072db 2019-10-04 Fixed normalization factor for half-sized vectors
0d18bc0f 2019-10-04 Write checkpoint after scf
ce8a2965 2019-10-04 Minor update in docstring
b6ef012d 2019-10-04 Updated docstrings and mocks
c031f6e5 2019-10-04 Updated complex response printout
c4e5c026 2019-10-04 Checkpoint interval: at least 15 minutes
267e0ed5 2019-10-03 Updated input keywords for complex response
7a972799 2019-10-03 Updated complex response for imaginary operators
55bebcc6 2019-10-03 Merge remote-tracking branch 'origin/imaginary_operators' into test_cpp_cd
75116f01 2019-10-03 implemented imaginary operators
e60e5d78 2019-10-03 Updated output from complex response
20662920 2019-10-03 Added CircularDichroismSpectrum
005b47f4 2019-10-03 Added barrier in error handler
187cde39 2019-10-03 Cleanup in response property and driver
63cadb45 2019-10-03 Minor fix in linear absorption cross-section
68bfbf75 2019-10-03 Added LinearAbsorptionCrossSection
b6235c83 2019-10-02 Fixed name error
e3cafa75 2019-10-02 Import PolEmbed when necessary
c8a425c5 2019-10-02 Updated printout for PE calculation
7db0e854 2019-10-02 Fixed clang warning
72e81d9a 2019-10-02 pulsedrsp: file I/O on master node only
937a7281 2019-10-02 checks OMP_NUM_THREADS for parallel build
a3a86f22 2019-10-02 Updated checkpoint file for exciton model
b62b5ed9 2019-10-02 Merge branch 'master' of
39d0d536 2019-10-02 Enabled restart for exciton model
314c1dd8 2019-10-01  - Adding integer array copy to device.
25710cff 2019-10-01 Merge remote-tracking branch 'origin/master' into xin_pe
ed888523 2019-10-01 Minor cleanup in tdaexcidriver
705eead3 2019-10-01 Cleanup in response code
970cfea1 2019-10-01 Merge branch 'master' of
9e413bb0 2019-10-01 Added missing zero padded amplitude data to hdf5 file
1e6ed6ad 2019-09-30 Enabled PE in CPP
bec9fc92 2019-09-30  - No. screening code.
9359599b 2019-09-30 Enabled PE in conventional LR
8f6d1928 2019-09-30 Enabled PE in RPA
62acf195 2019-09-30 Updated PE TDA test
e94f0f8f 2019-09-30 Enabled PE in tdaexcidriver
0cbb1127 2019-09-30 Added PE communicator for ground state
d89cfdcc 2019-09-30 Enable pulsed response test to run from VC root folder
22fe0590 2019-09-29 Merge branch 'pulsed_rsp'
b0d9aa12 2019-09-29 Stylistic corrections and removal of unused imports
6707c66d 2019-09-29 Merge branch 'master' into pulsed_rsp
32e57d86 2019-09-29 Merge branch 'pulsed_rsp' of into pulsed_rsp
5d70cdaa 2019-09-29 Added comparison values to unit test, added/corrected comments in
1c2f733a 2019-09-29  - Adding computation of (00||00)^(m) integrals to all primitive integrals up to (dd||dd) integrals.
c30dfcbf 2019-09-29  - Adding higher order kernel for ERI integrals.
a7ad2cfa 2019-09-29  - Adding auxilary integrals computation for (SS|SP) and (SP|SS) kernels.
b5afeeae 2019-09-29 Parallelized compute_electric_field_value
a2914985 2019-09-28  - Rescale Boys function with overlap factors in kernel for (SS||SS)^(m) integrals.
31a75cb0 2019-09-28 - Adding downward into kernel for computation of (SS||SS)^(m) integrals.
e37bed03 2019-09-28  - Fixing several typos in kernel of (SS||SS)^(m) integrals.
6159a451 2019-09-28  - Adding kernel for computation of (SS|SS)^(m) integrals.
9c5f48b2 2019-09-28 Added PE code on top of master branch
cb8659fe 2019-09-27  - Adding distances R(WQ) = W - Q computation kernel.
f52c4423 2019-09-27  - Fixed typo in CUDA kernel.
09a1bce1 2019-09-27  - Adding distances R(WP) = W - P kernel.
17db1ac9 2019-09-27  - Fixed another typo.
219fe7c9 2019-09-26  - Adding synchronization after each pass  over bra primitive pairs.
2fc042b2 2019-09-26 Added lto flag
a58681e2 2019-09-26  - Fixing typos in coordinates W kernel.
f5f77db4 2019-09-26  - Adding combined coordinates W computation kernel.
8307a61b 2019-09-26  - Updating CUDA kernels scheduling to one GPU one OpenMP thread mapping.
59b98117 2019-09-25  - Small correction to Obara-Saika integrals code.
2a65b1f0 2019-09-25 allow conda-style gnu compiler
ce42de0a 2019-09-25  - Fixed various typos in CUDA kernel for Obara-Saika factors.
627cc349 2019-09-25  - Adding CUDA kernel for computation of Obara-Saika factors for electron repulsion integrals.
2f8b1f1b 2019-09-25  - Remove more dead wood.
2e2886ed 2019-09-25  - Forgot to remove dead wood.
2b823272 2019-09-25  - Adding R(PQ) computation CUDA kernel.
7c22fbba 2019-09-25  - Restructured CUDA kernel definition to avoid using CUDA header files.
ce31bfbd 2019-09-25  - Fixed some typos.
fff3a6a0 2019-09-25  - Adding CUDA kernel for R(PQ) = P - Q.
dffc0f35 2019-09-24  - Adding skeleton of. generic framework for  CUDA functions.
566229ac 2019-09-24 Minor cleanup in response solvers
61fc1150 2019-09-24 Update nonlinear flag in crsp
e78a0973 2019-09-24 Minor fixes and cleanup in response solvers
63c0de97 2019-09-23 Merge remote-tracking branch 'origin/master' into cpp_halfsized_trials
3bc166db 2019-09-23 Add LICENSE
720d7cf2 2019-09-23 Delete LICENSE
fa1cfc1c 2019-09-23 calculating s2 components on the fly
0e042a66 2019-09-23  - Enable multiple OMP threads submission of GPU  workloads.
7ab73f4f 2019-09-23  - Adding screened primitive factors on ket side copying to device memory.
0686da9a 2019-09-22  - Adding primitive pair factors export to device memory.
c32287ef 2019-09-21  - Adding screening scheme for GPUs driven ERI code.
a333cf57 2019-09-21  - Expanding functionality of CCudaDevices class.
16f23cd4 2019-09-21  - Adding device side allocation of primitives data.
009ab244 2019-09-21  - Adding integrals processing on GPUs from different threads.
84adec13 2019-09-21  - Fixing typos in device copy code.
61b7cee1 2019-09-21  - Adding memory management routines for CUDA code.
eec6dc24 2019-09-20 half-sized trial changes completed
9feb5fbc 2019-09-20 Minor update in and
27e36994 2019-09-20 Enabled restart for and
1d2c2e22 2019-09-20 Removed s2b from and
358161a0 2019-09-20 Merge branch 'master' into pulsed_rsp
be1e40f7 2019-09-20 Merge branch 'master' into pulsed_rsp
efdbf8bf 2019-09-20 Use np.linalg.multi_dot
6524482f 2019-09-20 Merge branch 'master' of
bf69c1d9 2019-09-20 Reduced size of initial guess, preconditioner and residuals in and
33249b45 2019-09-19 Reduced size of trial vectors in
e171b044 2019-09-19 Reduced size of trial vectors in
a7d9d0c0 2019-09-18 first working version with half-sized vectors
e75d4456 2019-09-18  - One more fix to setDevice.
63a0e931 2019-09-18  -  FInal fix to header definition.
1f4371bc 2019-09-18  - One more typo.
e9c8b366 2019-09-18  - Another typo fix.
abeb0cb4 2019-09-18  - Forgot to add cuda files.
d8cad2e2 2019-09-18  - Restructure. device  setup code.
085e35f7 2019-09-18  - More fixes.
fd3378ae 2019-09-18 - Fixed. typo in CUDA code.
67385051 2019-09-18  - Adding CUDA device setup for each thread.
bd4664fc 2019-09-18 Merge branch 'master' of
5a2c0e01 2019-09-18 Updated fock build in
2b924704 2019-09-18 Updated s2n_half_size in
845bf762 2019-09-18 Updated e2n_half_size in
5215c10e 2019-09-18 allow test
12ce8335 2019-09-17 Prepare for reducing size of trial vectors
efd6baaf 2019-09-17 Prepare for reducing size of trial vectors
9a0a3654 2019-09-17 added discard-function and changed orthogonalization
d3c1deca 2019-09-17 Merge branch 'master' of
63d51ece 2019-09-17 Temporarily disabled restart for crsp
9fee7acc 2019-09-17  - Adding partitioning of GTOs pairs for GPU code.
4d87a894 2019-09-17 Minor update for crsp in nonlinear case
aacb3ace 2019-09-17 Make preparation for reducing size of trial vectors in
d745d32a 2019-09-17 Added wrapper for exposing ElectronRepulsionIntegralsDriver.compute
a5f27044 2019-09-17  - Adding basic infrastructure in ERI diver class for using GPUs.
157d9629 2019-09-16 parallelbuild
3879aad1 2019-09-16 Explicit python3 invoking pytest
ef4c884c 2019-09-16 fix missing pybind11 include files
e9c9e6ca 2019-09-16 declare stdout for subprocess
c64077d6 2019-09-16 open with encoding
dcdd54cf 2019-09-16 Moved pulsed response plotting script to utils folder
c6c5db49 2019-09-16 Merge branch 'master' of
3164d048 2019-09-16 Merge remote-tracking branch 'origin/cppsolver'; Fixed merge conflict
183cb6c4 2019-09-16  - Adding NVIDIA implementation of Boys function as an device level function.
4aaf0dc3 2019-09-16  - More elegant handling of screening in CDensityGrid class.
b9c89ee8 2019-09-16 Updated globalMemoryOfDevices in CudaDevices
e5de7c9f 2019-09-16 Updated yaml file with googletest path
d63bf923 2019-09-16 Updated unit_tests/Makefile
5c81371e 2019-09-16 Updated makefile for gpu
96da9892 2019-09-16 Updated makefile for gpu
2336780d 2019-09-16 Minor update in
1be694f3 2019-09-16 Updated yaml file
cb78edf2 2019-09-16 Updated yaml file
b5d2ee2d 2019-09-16 Updated yaml file
3033b39e 2019-09-16 Update for cuda
48379ada 2019-09-16 Update for cuda
b2e01595 2019-09-16 Update yaml file
c49baefa 2019-09-16 Updated yaml file
876158ed 2019-09-16 Updated yaml file
b0e8bfe6 2019-09-15 Enabled multi-communicators for Fock/Fxc in linear response
43d0d15d 2019-09-15 Enabled multi-communicators for Fock/Fxc in TDA
bc9f832f 2019-09-14 Updated PRT parameter descriptions and one name
6b97e99f 2019-09-14 Merge branch 'master' into pulsed_rsp
37c9b929 2019-09-14 Merge branch 'pulsed_rsp' of into pulsed_rsp
0ac58bfa 2019-09-14 Introduced PRT input reading, hd5 and ASCII output files
90053e47 2019-09-14 Merge branch 'master' of
2c92073b 2019-09-14 Added load balancing for subcommunicators in scfdriver
2b62481f 2019-09-14 Enabled multi-communicators for Fock/Vxc in scfdriver
fe8c02de 2019-09-12  - Fixing exposition of CUDA devices to Python layer.
4fc785a9 2019-09-12  - Adding C++ files handling to gpu directory.
6248b595 2019-09-12  - Adding CCudaDevices class for storing information about Cuda devices.
c3f0ecbb 2019-09-11 Merge branch 'master' of
79ac564f 2019-09-11 Fixed h5py warning
59e6085c 2019-09-11 Updated installation documentation
9f379a52 2019-09-11 Checkpoint file is named after output file name (if available)
1c91909e 2019-09-11 Added checkpoint file for complex response
c5fcd323 2019-09-11 Broadcast DFT ground state density before starting response calculation
4cb63ef8 2019-09-10 Merge branch 'master' into pulsed_rsp
444966ec 2019-09-09  - Adding MPI barrier for correct collection of single real number.
e044107b 2019-09-09  - Adding printing of timing in scf driver.
d3f7d0c5 2019-09-09  - Adding printing of timing in scf driver.
27e4cdef 2019-09-09  - Adding timing for scf code.
d9db9003 2019-09-09 Minor update in
994204e3 2019-09-09 Merge branch 'master' of
843baa8a 2019-09-09 Pybind11 is now a python dependency
05f31c6e 2019-09-09  - Adding reduce sum function for single real number.  - Fixing wrong summation of electrons and XC energy in Kohn-Sham matrix.
5673937b 2019-09-09 Documentation: renamed source to Reference Guide
1f4b692c 2019-09-09 Updated python tests for running in parallel
324c6968 2019-09-08 Added python test for exciton model with DFT
b2c59054 2019-09-08 Enabled DFT in exciton model
54bed9cc 2019-09-08 Prints damping parameter in complex response solver
10990574 2019-09-08 Added python test for RPA with DFT
57657d80 2019-09-08 Clean up in response code
22a3ceaf 2019-09-07 xcfun sets dft to true only when dft is not in input
d3a0d99a 2019-09-07 TDA runs with DFT in parallel
b607efd8 2019-09-06 Added DFT information in response solver printout
0f40f91a 2019-09-06 Cleaned up for DFT
fb7a4c9d 2019-09-06 Formatting and minor update in python response code
83f37fd5 2019-09-06 Fixed merge conflict; Merge branch 'master' of
24f00cca 2019-09-06 Use symmetric/antisymmetric trial vectors in LR eigensolver
294fd304 2019-09-06  - Adding support for DFT in linear real and complex solvers, and RPA eigenvalues solver.
6ef86377 2019-09-06  - It is Python, not C++.
271a6d87 2019-09-06  - Adding mock up of dft interface to linear response driver.
b70827f7 2019-09-05 Added python test for DFT TDA
a4edd1f0 2019-09-05 Merge branch 'master' of
b71a8962 2019-09-05  - Adding fix for generic mixed GGA functional with nonvanishing zeta_c derivatives.
9f8bcfa2 2019-09-05  - Fix for legacy integrator structure.
6007441c 2019-09-05  - Updated CDensityGrid class with modified grid screening methods.  - Added new screening methods into computation of ground state and perturbed Kohn-Sham matrices.
58c2ff4d 2019-09-05 Use symmetric/antisymmetric trial vectors in LR solver
d7a86511 2019-09-04  - Small fix to screening scheme.
871abe24 2019-09-04  - Adding screening on density gradient norm for grid points.
e6814e8f 2019-09-03 Minor updates: (1) xcfun in input will set dft to True; (2) transition dipoles are set to zero in triplet TDA calculation.
3eb9f832 2019-09-03  - Small adjustment of raw grid formatting.
5281870b 2019-09-03  - Small fix to raw grid reader from text file.
783eca83 2019-09-03  - Adding support for molecular grid reading from text file.
c4125f65 2019-09-03  - Adding debbuging methods to CMolecularGrid class.
9aa1fa6b 2019-09-02 - Adding function for raw quad file reading.
5a439975 2019-08-31 Minor formatting and cleanup
d6ef599c 2019-08-31 Fixed linear dependency in
044fcc22 2019-08-30 Use T for simple transpose of numpy array
4c8ce19a 2019-08-30 Update module name in
db80147e 2019-08-29 Merge branch 'master' of
c533c192 2019-08-29 Updated docs/Makefile
0f6b8303 2019-08-29 add flask route for syncing docs with gitlab
5f738d4c 2019-08-28 Merge branch 'master' of
d5a17978 2019-08-28 More fix for single-atom molecule
1548a28a 2019-08-28 - Removing exercise in stupidity....
c7432bf1 2019-08-28 - Exercise in stupidity.....
7865b9f6 2019-08-27 Cosmetic changes in variable names
6447eba9 2019-08-27 DFT functional label is included in response checkpoint file
53b503d5 2019-08-27 Updated docstrings for dft grid and functional
b5febb01 2019-08-27 Added checkpoint file for LR solver
06c71200 2019-08-27 provides read/write methods for response checkpoint file
61b56af1 2019-08-27 Updated printout for molecular grid
6bbf0b91 2019-08-27  First fix for GGA case.
305e85ec 2019-08-26 Updated printout for conventional integral transformation in mointsdriver
edab07e7 2019-08-26 Merge branch 'master' of
4667db6e 2019-08-26 Updated conventional integral transformation in mointsdriver
886f8976 2019-08-26 Adding fix for LDA functional.
cc002d92 2019-08-26 Updated mp2driver (conventional integral transformation)
5fad3dfb 2019-08-26 Added MOIntegralsDriver.compute_in_mem
bcf54aa5 2019-08-26 Updated rsp_input/method_input in response solvers/drivers
b644c75a 2019-08-22 Updated Makefile in docs
e19b7446 2019-08-22 Updated mocks in docs
819533d4 2019-08-22 Removed and added vlx
3cc4f419 2019-08-05 Updated molecular constructor for single-atom molecule
a7ce0e82 2019-07-26 Merge branch 'master' into cppsolver
1ba9cb31 2019-07-26 Updated gitlab runner setup
3cee4686 2019-07-26 Merge branch 'master' into cppsolver
d1d0435a 2019-07-26 introducing nonlinear flag
8deec3bc 2019-07-21 Merge remote-tracking branch 'origin/cppsolver'
5c69b213 2019-07-20  - Added support for general restricted Kohn-Sham matrices.
f2634fe0 2019-07-20  - Bug fix in exchange-correlation integrator.
b3763e54 2019-07-20  - Minor update of LYP functional.
8fc963b6 2019-07-20  - Added second derivatives to LYP functional.
6c6a6ebf 2019-07-20  - Fixed function pointers to Becke (1988) functional second derivatives.
3c939d9f 2019-07-20  - Adding GGA support for linear response contribution to TD-DFT.
80fe1c63 2019-07-20  - Adding second derivative of Becke functional.
0a1a1a0a 2019-07-19  - Rewerting changes to grid screening.
7a95b251 2019-07-19  - Updating screening scheme in linear response integration.
c98d1936 2019-07-19  - Updated Vosko-Wilk-Nusair functional (Parameterization 3) to compute second order derrivatives.
15cb7788 2019-07-19  - Enable Coulomb contribution in exchange-correlation functional.
626f7ceb 2019-07-19  - Adding debug information.
6238decb 2019-07-19  - Add second order contribution to perturbed Fock matrix.
b5837af2 2019-07-19  - Experimental LDA implementation of TD-DFT code.
5614ba5a 2019-07-19  - Adding more stuff to linear response contribution evaluator.
ed3089da 2019-07-19 Merge branch 'master' of
2627dcdd 2019-07-19 Further updated yaml file
ae5dd523 2019-07-19  - Adding first/second derivative computation to exchnage-correlation integrator of response contribution.
7f0f9374 2019-07-19 Updated yaml file
7d9964ae 2019-07-19  - Fixed bug in density grid screening code.
03d16c42 2019-07-19  - Adding XC integrator to TDA E2X routine.
73430de1 2019-07-19  - Fixed typo in TDA driver.
64b4162a 2019-07-19  - Updating CXCFunctional class interface.
34298694 2019-07-19  - Adding molecular grid and XC functional to TDA driver.
2b0b6014 2019-07-18   - Fixed excitondriver to new Absorption class constructor.
dab81ed3 2019-07-18  - Adding method settings to response driver.
437b15da 2019-07-18  - Fixed python export syntax.
ec0003a6 2019-07-18  - Adding support for exchange-correlation functional hessian into integrator and functional definitions.
f2cac14c 2019-07-18  - Adding CXCHessianGrid class for storing functional hessian data on the grid.
4c05f168 2019-07-17 expand use of 'trials_info' to remove np.any() + finish static/zero damping
fae2e884 2019-07-17 IMPORTANT missing minus sign for complex right-hand sides
e20b6776 2019-07-17 Merge branch 'master' into cppsolver
1dda44e1 2019-07-17 TDA driver can restart from checkpoint file
1b197c72 2019-07-17 Updates phase of MOs if restart from checkpoint
cc4d9502 2019-07-17   Adding fixes for hybrid functionals.
643c4b90 2019-07-17  - Adding hybrid B3LYP, BHandH and BHandHLYP functionals.
d04e1873 2019-07-17  - Adding Fock matrix generation for hybrid Kohn-Sham method.
df82ae35 2019-07-17   Fixed XC integrator for general GGA case.
94742297 2019-07-17  - Fixed bug in mixed derrivative definition in CXCGradientGrid class.
4434fbe0 2019-07-17  - Adding LYP functional.
b0b14f54 2019-07-16  - Updating Becke exchange functional.
8d77da4a 2019-07-16  - One more fix to Becke (1988) functional.
1ab563b4 2019-07-16  - Fixed bug in Becke (1988) functional.
45497ba0 2019-07-16  - Fixed density grid compression for GGA case.
a83dbe75 2019-07-16  - Adding second part of exchange-correlation gradient.
53569697 2019-07-16  - Adding experimental GGA implementation for Kohn-Sham.
c9672052 2019-07-16  - Updating restricted LDA case in CDensityGridDriver class.
94bdf1c1 2019-07-16  - Addin post-processing of CDensityGrid data for GGA case.
549c2462 2019-07-15  - Extending CDensityGrid class to include density gradient components.
4649fd8f 2019-07-15 static calculations with zero damping enabled
83813e16 2019-07-15  - Adding density gradient code to CDensityGrid and CDensityGridDriver classes.
2eae4875 2019-07-15  - Adding Becke 88 exchange functional.  - Adding routines for computation of GTO values on grid required by GGA functionals.
2b4fa0d3 2019-07-14 Minor update in LR solver and TDA driver
f36bd00f 2019-07-14  - Bug fix in Vosko-Wilk-Nusair (Parameterizastion 3) functional.
7b9ae896 2019-07-14  - Adding Vosko-Wilk-Nusair correlation functional (Parameterization 3) and spin-polarized local density functional (only paramagnetic part implemented).
2646ca80 2019-07-14  - Adding support for primitive functional weights is CFunctional class.
ef0baea5 2019-07-14  - Bug fix in integrator code.
5e6591b7 2019-07-13   - Adding Kohn-Sham density optimization.
8d433de1 2019-07-13  - Extend functionality of CAOFockMatrix class.
bee30af7 2019-07-13  - Update of python interface for CAOFockMatrix class.
3b05021c 2019-07-13  -  Adding support for setting fraction of exact exchange outside constructor  in CAOFockMatrix class.
6aaf1916 2019-07-13   - Syntax fix for python export.
cc36f641 2019-07-13  - Alternative form of constructor.
bc713857 2019-07-13  - One more typo.
57ac4cf4 2019-07-13  - Corrected typo.
ecb40c50 2019-07-13  - Adding exchange-correlation functional integration code.  - Exposing various DFT code parts to python.
f3157edf 2019-07-11  - Adding CAOKohnShamMatrix class for storing exchange-correlation functional contributions to Fock matrix.
3168336c 2019-07-08  - Forgot Makefile for new directory.
b1da0b96 2019-07-08  - Adding spin-polarized Slater functional in vxcfuncs namespace.
ea78e831 2019-07-07  - Adding CXCFunctional and CPrimitiveFunctional classes for handling arbitrary exchange-correlation functionals.
1563f119 2019-07-07  - Forgot to add backbone of XC integrator.
2274cc74 2019-07-07  - Adding CXCGradientGrid class for storing first functional derivatives computed on given density grid.  - Adding methods to CDensityGrid and CMolecularGrid needed by screening scheme used in XC integrator.
1c487658 2019-07-05 Enforce symmetry on time and frequency ranges
29331794 2019-07-05 Merge branch 'master' into pulsed_rsp
4e9d11ff 2019-07-05  - Adding fully functional density grid generation scheme for LDA (implemented up to d-fype functions).  - Cleaning up and preparing code for XC kernel integrator.
052448b5 2019-07-04  - Saving work on density grid generation.
ca01c654 2019-07-03 Merge branch 'master' into pulsed_rsp
d277f9df 2019-07-03 Merge branch 'master' into pulsed_rsp
35fcb9d5 2019-07-03 Removed extra gram-schmidt in crsp and updated operators/components input
810ed33a 2019-07-03  - Enabled multiple density matrices handling in CDensityGrid class.  - Saving work on refactoring of CDensityGridDriver class.
08e21537 2019-07-02 Fix duplication of -I option with MATH_INC
a49bc461 2019-07-01 Changed a couple of tabs to spaces
b5fa7370 2019-07-01 Merge branch 'master' of
d6309bd2 2019-07-01  - Adding CDensityGrid class for storing electron density values on the grid.  - Adding dengrid enumerate for density grid types.
afab65a5 2019-07-01 Updated dft input options (xcfun and grid_level)
07571f29 2019-06-29 Merge branch 'master' into pulsed_rsp
c71ca11d 2019-06-29 first version of linear prt
06d5d13e 2019-06-28 Added dft grid generation in scfdriver
ca2b502c 2019-06-28 Formatted code in src/dft
221acaa2 2019-06-28 Formatted code in src/python
280cf7a6 2019-06-28 Accepts multiple tasks separated by comma; updated cube input
0a2ca2ee 2019-06-28 Update timing in crsp
4b511a48 2019-06-28 Updated timing in LR eigensolver
d5c7787c 2019-06-28 LR eigensolver saves both b and e2b in checkpoint file
c8429062 2019-06-28 Added cube input file in docs/inputs
cd3e5ed6 2019-06-28 Merge branch 'master' of
dae3041b 2019-06-28 Added sample input files in docs/inputs
9e748317 2019-06-28  - Adding export of dft functions/data from dft directory.  - Adding support for multiple dipoles contraction in electric field integrals driver at python layer.
d5cd9d4b 2019-06-27  - Updating dft drivers to local MPI communicator scheme.  - Exposing electric field integrals to python layer. Routines computing electric field generated by multiple dipoles not yet exposed to python layer.
950f6471 2019-06-27 Updated python tests
fe77d93d 2019-06-27 Trivial update in crsp.setup_trials
b95ce8c9 2019-06-27 Added vlx and veloxchem as console_scripts in; trivial update in scfdriver and lreigensolver
cf974dd4 2019-06-27 Added timing and profiling options for LR solver
b81182ce 2019-06-27 LR solver: no new trials if converged
53c8c19e 2019-06-27 Updated timing in
8f19503e 2019-06-27 Updated checkpoint read/write and timing in LR eigensolver
d0db6ce1 2019-06-26 Merge branch 'master' of
e5623c3b 2019-06-26 Added checkpoint file for LR eigensolver
af53956d 2019-06-26 Updated print_timing in
d689ca17 2019-06-26 Updated LR solver default conv_thresh (1.0e-4) and eri_thresh (1.0e-15)
3f3ffdc0 2019-06-26 Updated MolecularOrbitals.match_hdf5
998a641a 2019-06-26  - Proper update of mangled Makefile.
29f5fb4c 2019-06-26 Update Makefile
2912a379 2019-06-26  - Bring back higher angular momentum two-electron integrals with more optimized vectorization. This does not solve problem related to memory pages.
9bda0ebb 2019-06-26 Merge branch 'gramschmidt'
0e16f3f5 2019-06-26 LR eigensolver: no new trials if converged. Also added timing option.
8077e42f 2019-06-26 Added profiling option in LR eigensolver and simplified rspdriver
e748235e 2019-06-26 Minor update in print_header text
a6600cb0 2019-06-25  - Updating horizontal recursion for ket side of two-electron integrals.
448a4b90 2019-06-25  - Updating (sp|sx) integrals.
1c5ceff8 2019-06-25  - Reducing memory loads in (sx|ss) integrals.
73fe779a 2019-06-25  - Reduce memory access during computation of (SS|SY) integrals.
ed091f7d 2019-06-25  - Updated memory allocation scheme for integrals up to (dd|dd). Higher order integrals temporarily disabled.
882866af 2019-06-25 Minor fix in docstrings
794c0ac9 2019-06-25 Use modified Gram Schmidt in LR solver and eigensolver
bfcb6bed 2019-06-24 Merge branch 'master' of
9382840a 2019-06-24 Updated docstrings in sphinx format
eb957ba5 2019-06-24 Prepare for docstring update
e1fbaaa3 2019-06-24  - Updating batching scheme.
e7785c80 2019-06-24 Merge branch 'master' of
6a757128 2019-06-24 Updated return types in pymodule comments
30f7bccb 2019-06-24  - Updated horizontal recursion code to handle integrals up to g-type functions.
d25825fe 2019-06-24 update doc mocks
e2605958 2019-06-22 Set OMP_NUM_THREADS to number of cores if it is not set
a7794329 2019-06-22 Updated pymodule comments
d3dce4e8 2019-06-21 Added density(spin) option for cube input
63da043c 2019-06-21 Parallelized cube calculation over MPI
dd02e7e7 2019-06-20 Updated cube input section
de9d7b06 2019-06-20 Removed obsolete task type in
6527428a 2019-06-20 Updated frequency input
25548689 2019-06-19 Added timing and profiling options for cpp input section
9a9479d5 2019-06-19 crsp: replaced for loops by numpy indexing and slicing
19fb314c 2019-06-18 Merge branch 'master' into cppsolver
d969960a 2019-06-18 enable convergence control / changing orthonormalization scheme
47e25341 2019-06-18  - Large batches of primitive intergals in evaluation of electron repulsion integrals.
a401fa88 2019-06-18  - Updated integrals driver.
392e37f0 2019-06-18 merged master into cppsolver
e8b72700 2019-06-17 Exciton model uses center of mass of the whole system as gauge origin
d56d3812 2019-06-16 Fixed typo in
e85d5faa 2019-06-16 Merge branch 'master' of
507a5833 2019-06-16 Use os.linesep in inputparser, outputstream, etc.
c5792512 2019-06-15  -Forgot to delete directory for electron repulsion integrals over two centers.
e0f34169 2019-06-15  - Moved three-center integrals related code to it's own branch. Will merge back code after release.
331c54b5 2019-06-15 Prints rotatory strength in cgs unit
31c87307 2019-06-14  - Adding new primitive ERI computation scheme.  - Note: Disabled unit tests ContractWithGtoBlockAndGtoPairsBlock and ContractWithGtoPairsBlocks  until final contraction interface is settled.
e7073418 2019-06-14 Cleanup in scfdriver
c6944d39 2019-06-13 static placeholder
6135996e 2019-06-13 fixup
5bb40731 2019-06-13 update mocks
57486111 2019-06-13 fix make
986cf2a0 2019-06-13 autogen in api subdir
298e4b10 2019-06-13 mocks in pythonpath
e3664db8 2019-06-13 include mocks for docs
7765ae42 2019-06-13 docs: update install
e02e4ebe 2019-06-13 update doc: start
06dbf70c 2019-06-13 update server reqs
d20825d6 2019-06-13 update server links
c93823d7 2019-06-13 initial docs
199a1265 2019-06-13 Exciton model writes transition dipoles to hdf5 file
2ef15b76 2019-06-13 Cleanup in python folder
a77d9505 2019-06-13 Updated exciton model input section with fragments and atoms_per_fragments
549167b6 2019-06-13 Rotatory strength is in atomic unit
af995072 2019-06-13 Hatree -> Hartree
522ba89e 2019-06-13 Mark basis set file as non-executable
d8c1dce4 2019-06-13 Formatted unit test code in orbdata, response, specfunc, tools and visualization
f7bfa6ca 2019-06-13 Formatted unit test code in oneints
1b2526c3 2019-06-13 Formatted unit test code in dft, general, math and moldata
cd620086 2019-06-13 Reorganized unit test files in oneints
f0670199 2019-06-13 Reorganized unit test files in math, general, solver and orbdata
d1bd9243 2019-06-13 Checks if scf is converged
bec801ab 2019-06-12 Formatted code in gpu
cda4baaa 2019-06-12 Formatted code in oneints
722a8a74 2019-06-12 Formatted code in oneints_epot
02cb5f07 2019-06-12 Created oneints_epot folder
d5bd9f61 2019-06-12 Formatted code in oneints_ef
591dca5a 2019-06-12 Created oneints_ef folder
aa791e73 2019-06-12 Formatted code in oneints_amom
979abd61 2019-06-12 Created oneints_amom folder
0f513aca 2019-06-12 Formatted code in oneints_lmom
46ea98a3 2019-06-12 Created oneints_lmom folder
a00abd91 2019-06-12 Formatted code in oneints_dip
b2da5ff7 2019-06-12 Created oneints_dip folder
d44470e0 2019-06-12 Formatted code in oneints_npot
edf23f5d 2019-06-12 Created oneints_npot folder
3a804710 2019-06-12 Formatted code in oneints_kin
399e0028 2019-06-12 Created oneints_kin folder
70ec5d93 2019-06-12 Formatted code in oneints_ovl
7c87ccc4 2019-06-12 Created oneints_ovl folder
5fa3fa43 2019-06-12 Formatted code in visualization
84994864 2019-06-12 Formatted code in specfunc
2f878d76 2019-06-12 Formatted code in response
9b3d570b 2019-06-12 Formatted code in python (columnlimit 120)
a1526737 2019-06-12 Formatted code in orbdata
436cdfea 2019-06-12 Moved SADGuessDriver to orbdata; Removed solvers
5b5b4003 2019-06-12 Formatted code in moldata
439ba8cf 2019-06-12 Formatted code in math
a0ceb400 2019-06-12 Formatted code in general
0086d9f8 2019-06-12 Reorganized files in math, general and orbdata
6b12311d 2019-06-12 Formatted code in dft
0e63e9f8 2019-06-12 minor polishing
4f78c618 2019-06-12 checking every equation for convergence
0f6be786 2019-06-12 Formatted C++ code in solvers and visualization
b9720f4f 2019-06-12 Merge branch 'master' of
14203922 2019-06-11 Make use of scfunrestdriver in
b050fc82 2019-06-11  - Minor fixes to electric field driver.
eacc87fa 2019-06-11 Exciton model: added ECD rotatory strength
b0403f62 2019-06-11 Prints guidance if run without arguments, or with -h or --help
28dc3dc7 2019-06-11 Merged origin/unrestricted; Fixed merge conflict in
2e76cdf8 2019-06-11 Merge branch 'master' of
1fb09986 2019-06-11 Added ECD in rsp absorption; Updated get_rhs for rsp
242de3cb 2019-06-10  - Adding CElectricFieldGradientMatrix class for storing electric field gradient data.
635bb3b4 2019-06-10  - Adding electric field integrals code.
cf4edac9 2019-06-10 Trivial formatting in
0fac7047 2019-06-10 Merge remote-tracking branch 'origin/cppsolver'
103783d4 2019-06-10 Merge branch 'master' of
d46af6f8 2019-06-10  - Exposed linear and angular momentum drivers to python layer.
bb947a05 2019-06-10 Added linear and angular momentum unit tests
a5e3f62a 2019-06-10  - Adding angular momentum integrals computation code.
6622130b 2019-06-09  - Fixed recursion mapping for ket side in computation of angular momentum integrals.
cb657f64 2019-06-09  - Saving work on angular momentum integrals recursion. Still something fishy with ket sise recursion autogeneration.
5c461a04 2019-06-08  - Adding new functions for intsfunc namespace required by angular integrals recursion scheme.  - Preparinng CAngularMomentumIntegralsDriver to import of autogenerated code.
a45366b8 2019-06-08  - Cosmetic polish of one-electron integrals drivers.  - Added recursion scheme for angular momentum integrals.
4a5e8ac5 2019-06-07  - Saving work on angular momentum integrals driver.
294d996d 2019-06-07  - Adding linear momentum integrals driver.
8b9f5e79 2019-06-07  - Saving work on linear momentum integrals recursion.  - Cosmetic fixes to other integrals computation drivers.
81b56d5f 2019-06-06  - Adding CLinearMomentumMatrix class for storing linear momentum matrices.
7e5a4c76 2019-06-06 Updated compute_s2 test
2cf98b20 2019-06-06  - Updating electric dipole integrals recursion scheme.
b7caa299 2019-06-05 returns kappa needed for higher order rsp
5509107a 2019-06-04 Added compute_s2 for scfunrestdriver
2f9693ac 2019-06-04 Added restricted flag for SAD initial guess
21a519b4 2019-06-04 Merge branch 'master' into unrestricted
c941f354 2019-06-04 Minor update in
fa6305bf 2019-06-04 Prints unrestricted molecular orbitals
61f3b7c6 2019-06-04 Added unrestricted weights for c2diis
cde739fb 2019-06-04  - Updating kinetic energy integrals evaluation code.  - Adjusting overlap integrals recursion routines to taka additional argument number of Obara-Saika factors.
1578962f 2019-06-03 prop -> prop.T
717724c3 2019-06-03 Removed printf in nuclear potential integral
c92882eb 2019-06-03 Merge branch 'master' of
26a0af22 2019-06-03 Absorption calculation uses LR eigensolver by default
64c557dc 2019-06-03  - Updated nuclear potential integrals evaluation code.
60c549ac 2019-06-03 Updated .clang-format
0c76bacc 2019-06-03 Formatting in
83b15f87 2019-06-03 Merge branch 'master' into cppsolver
d29ff37f 2019-06-03 Merge branch 'cppsolver'
69c5d0cd 2019-06-03 orthogonalization mat*mat fixed
6c61162a 2019-06-02  - Updated overlap integrals computation to split/vectorized scheme with intermidiates aligned storage.
3e4abe89 2019-05-31 Added Olav's LR eigensolver
7ff52234 2019-05-29 Merge branch 'basissets'
55ba71a5 2019-05-29 Added useful basis sets back
49114ade 2019-05-29 Updated
4ce5bddb 2019-05-29 Fix in python tests
618a52b4 2019-05-29 added basis sets
3664682f 2019-05-28 Updated KineticEnergy and NuclearPotential unit test
78bb868f 2019-05-28 Added ScfUnrestrictedDriver
b75f7261 2019-05-28 Added unrestjk Fock unit test
db4460ac 2019-05-28 Added unrestjk Fock build
d23692aa 2019-05-27 Added unrestjk Fock matrix
8144d77f 2019-05-27 Exciton model prints composition of states, and saves h5 file in the end
893bd5a2 2019-05-27 Added GST_ROOT in autogenerated Makefile.setup
f83194c9 2019-05-27 Merge branch 'master' of
2c9bfa15 2019-05-27 Added author and url information in
4dcb30d2 2019-05-27 Added GST_LIB in autogenerated Makefile.setup
b6a55936 2019-05-27 Updated def2-svpd according to emsl
c5d44093 2019-05-27  - Adding two-center inetrgal generator to gintsfuc namespace.
9ecbe345 2019-05-26  - Adding recursion scheme for nuclear potential, electric field and electric field gradient integrals.
3cd947b5 2019-05-26  - Adding gintsfunc namespace with generic integrals handling functions.
6e9d1c71 2019-05-26  - Adding t2crecfunc namespace with Obara-Saika recursion for two-center integrals (overlap, kinetic energy).
cf1d8f98 2019-05-26  - Adding CRecursionFunction and CRecursionFunctionsList classes for managing recursion of integrals.  - Extending functionality of CRecursionTerm and CRecursionMap classes.
182f9a58 2019-05-26  - Extending functionality of CRecursionTerm class.
d2fd4795 2019-05-25 Updated sto-3g according to emsl
c9e98f70 2019-05-25 Minor update in crsp output
527eaaf7 2019-05-25 Minor improvement in
ac149092 2019-05-25 Complex solver returns both properties and solutions
6abe2ece 2019-05-25 checks avx and ignores CXXFLAGS
aed8d336 2019-05-24 Merge branch 'revert-345ed850' into 'master'
ab7502fb 2019-05-24 Revert "Merge branch 'master' into 'master'"
345ed850 2019-05-24 Merge branch 'master' into 'master'
04fe589b 2019-05-24 New basis sets
9c9b2197 2019-05-23 Checks CXXFLAGS when generating setup file
fa0e71d5 2019-05-23 Minor update in autogeneration of setup file
fe83251e 2019-05-22 Merge branch 'master' of
d5cec720 2019-05-22 generates Makefile.setup if needed
0f706d0e 2019-05-22  - Adding STO-3G and 6-311++G(2D,2P) basis sets. Generated by Karan.
7fbb2c64 2019-05-22 Updated python_requires in
d38ba77f 2019-05-22 Added config/ for autogeneration of setup file
1611eee4 2019-05-21 Run pytest in veloxchem rootdir
aeee7f2f 2019-05-21 Minor update in
a85147e0 2019-05-21 import MPI in
a514fea5 2019-05-21 Use os.path.join in
64f42a48 2019-05-21 Merge branch 'master' of
f823f450 2019-05-21 Use os.path.join in python tests
c95f35dc 2019-05-21 Minor improvement in
15b989cc 2019-05-20  - Reduced construction of Fock matrices for <OO||OO>, <OO||OV>, <OO||VV> and <VV||VV> integral batches.
e17b8c8d 2019-05-20 Merge branch 'master' of
8b52040a 2019-05-20 Added
083b8102 2019-05-20 Merge branch 'asym_moints_fix' into 'master'
90efe047 2019-05-20 fixed issue with asym ERIs: setting Fock matrix type to K
70b75321 2019-05-20 Minor improment in MolecularOrbitals hdf5
6b37c00c 2019-05-19 Added more information in MolecularOrbitals hdf5 file
3b9b6ce2 2019-05-19 Removed C++ AssembleMatrices tests
96aacd84 2019-05-19 Merge branch 'master' of
c859def3 2019-05-19 Moved AssembleMatrices to test and removed src/exciton
6ee6224c 2019-05-19  - Adding sketch of antisymmetrization code for usage in Gator.
591db374 2019-05-19  - Adding handling of antisymmetrized integrals into CMOIntsBatch class.
8f3b30c9 2019-05-19 Exciton model: prints basis set info for monomer/dimer
abfb946b 2019-05-19  - Fixing range for ASYM_VVVV batch.
5dd7d042 2019-05-19 Merge branch 'master' of
2307d0ec 2019-05-19  - Adding AO to MO transformation setup for antisymmetric integrals.
3b2cf45d 2019-05-19 Minor cleanup in exciton model
42c27e3f 2019-05-19 Merge branch 'master' of
847c9362 2019-05-19 Exciton model: added three-body CT-CT couplings
2d4ec7f5 2019-05-19 Merge branch 'master' of
8e068cb8 2019-05-19  - Define external indexes for antisymetrized integrals.
e7177ee9 2019-05-19  - Forget to add export.
c5ee0106 2019-05-19  - Adding AO to MO transformation into scf driver.
8e3bc208 2019-05-18 Minor improvement in exciton model
9c88a1c2 2019-05-18  - It's a python file, not C++ file. Another syntax fix.
027a63a8 2019-05-18 Exciton model: added oscillator strengths
a1449fab 2019-05-18  - Fixed small typo.
41b8388e 2019-05-18 Added transition dipoles in
7451e392 2019-05-18 Exciton model: added TDA charge-transfer states
b621d9cc 2019-05-18  - Saving work on AO to MO transformation with antisymmetrized integrals.
6f8cf731 2019-05-17  - Adding MO integral  key values for integrals in antisymmetrized physicist notation form.
0d0b2f8f 2019-05-17  - Extending functionality of CRecursionMap and CRecursionTerm classes.
5a3249d3 2019-05-17 Minor update in exciton model test
f9646ca8 2019-05-17 Exciton model: more flexible fragment input; added python test
a7cc3abf 2019-05-16 Exciton model: prints eigenvalues
8d83f7aa 2019-05-16 Complex solver accepts a range of frequencies
31b4edc5 2019-05-16 Added cpp test for water/aug-cc-pvdz
c9f18a99 2019-05-16 Merge branch 'cppsolver'
4f11ee95 2019-05-16 only diag. elements of preconditioner stored
245a558c 2019-05-16 Exciton model: compute sigma vectors all together
99b5dae8 2019-05-16 Merge branch 'master' of
44d1d332 2019-05-16  - Extending functionalitty of CRecursionTerm and CRecursionMap classes.  - Adding recblock enumerate for storing information about angular form of recursion term objects.
9789061d 2019-05-15 Merge branch 'master' of
bc79017f 2019-05-15 Exciton model: parallelization on single communicator
5c185b4e 2019-05-15 Fixed parallel dipole integrals in tdaexcidriver
17c8a8c0 2019-05-15 Exciton model: preliminary implementation
d4c1e21a 2019-05-15 Minor update in rsp absorption
54d8a90a 2019-05-15 Added aoindices::getDimerAOIndices
dbf5f99d 2019-05-15 Added .clang-format
a1a6b8d1 2019-05-15  - Extending functionality of CFourIndexes and CRecursionTerm classes.
f233d15a 2019-05-15 Added oscillator strength to tdaexcidriver
0c2d0776 2019-05-14 use construct_ed_sd in real and complex solver
f78fb751 2019-05-14 use truncate_and_normalize in real and complex solver
7de3a326 2019-05-14 more sanity checks in complex solver
3287be94 2019-05-14 pep8 format for complex solver
734e0d30 2019-05-13 added input section for cpp
63b7f136 2019-05-13 added output stream to complex solver
c77a77c6 2019-05-13 further clean up in
b11cb4e4 2019-05-13 use lrmat2vec and lrvec2mat
9ddb71e8 2019-05-13 parallelized over single communicator
b791b999 2019-05-13  - Extending functionality of CRecursionTerm class.
a67f50f3 2019-05-13 Merge branch 'master' of
f864fc8a 2019-05-13 TDASigmaVectorDriver and tdaexcidriver works for triplet
19eac143 2019-05-13  - Adding CRecursionTerm and CRecursionMap classes for storing information about Obara-Saika recursion scheme.
5bb94516 2019-05-13 pep8 configurations
796dfc41 2019-05-09 added complex solver
14ec370e 2019-05-05  - Updating kinetic energy integrals code.
252044a3 2019-05-05  - Updated primitive overlap integrals calling tree to autogenerated code.
3c4b1820 2019-05-03 Fixed ADC(1) triplets
fec73aeb 2019-05-03 Merge branch 'master' of
0bc2dc2b 2019-05-03 First implementation of ADC(1)
959b16be 2019-05-03  - Updated overlap integrals code.
f9cdf4a5 2019-05-03 Fixed typo in
b6b7c7f4 2019-04-27 Added Olav's update to lrsolver
9b7fdda3 2019-04-27 Clean up in
1aa9ac4a 2019-04-27 Use scf_tensors in response
8bc28db1 2019-04-27 Removed diff den from scfdriver
fda8773f 2019-04-27 Separated e2n/s2n from lrsolver
f58e9c47 2019-04-27 Removed compute_task from rspdriver
9f808111 2019-04-27 Removed compute_task from scfdriver
34edd6b3 2019-04-26 ScfDriver/ScfRestrictedDriver have their comm and ostream
ae39e25c 2019-04-26 MOIntegralsDriver/Mp2Driver have their comm and ostream
da1d1d82 2019-04-26 ResponseDriver/LinearResponseSolver/TDAExciDriver have their comm and ostream
a4aa6347 2019-04-26 Added setup.cfg for python formatter; Formatted python code
425f1c0b 2019-04-25  - Moving combined tensor products computation from primitive integrals code to integrals driver.
690cd7a9 2019-04-24  - One more change to autogeneration of nuclear potential integrals code.
721790e8 2019-04-23  - Another tuning of batches in nuclear potential integrals code.
b9aa3f76 2019-04-23  - Updating nuclear potential integrals code to finer batching scheme.
1f4b3d22 2019-04-23  - Smaller batches in nuclear potential integrals code.
1bc3d6c9 2019-04-23  - Updating nuclear potential integrals code (smaller batches of primitive integrals).
adcce2fb 2019-04-22  - Updating nuclear potential integrals code.
1060ca52 2019-04-21  - Updating kinetic energy integrals computation code.
ace7c87d 2019-04-21  - Updating overlap integrals computation code.
f3644a7f 2019-04-17 Trivial formatting
dd18a38a 2019-04-17 Minor clean up in and
213d3c24 2019-04-17 Updated communicator handling in TDASigmaVectorDriver
8ebf06d5 2019-04-17 Updated communicator handling in ElectronRepulsionIntegralsDriver
05459506 2019-04-17 Use mpi::duplicate and mpi::destroy for oneints drivers
d1ccbb73 2019-04-17 Fixed merge conflict
81472abb 2019-04-17 Updated communicator handling in ElectricFieldIntegralsDriver and ElectronicPotentialIntegralsDriver
1302f615 2019-04-17  - Moved duplicate and destroy routines for MPI communicator from SAD guess driver to mpi namespace.  - Removed global MPI communicator data from overlap integrals driver.
da6bbf4d 2019-04-17 Updated communicator handling in ElectricDipoleIntegralsDriver
01b80a10 2019-04-17 Updated communicator handling in NuclearPotentialIntegralsDriver
77315964 2019-04-17 Updated communicator handling in KineticEnergyIntegralsDriver
3b93263d 2019-04-17 Updated communicator handling in OverlapIntegralsDriver
f74804c2 2019-04-17 Trivial fix
b1eca431 2019-04-17 Merge branch 'master' of
4d45b23e 2019-04-17  - Small formatting fix.
d43efe3d 2019-04-17 scf restarts with DIIS
1bcdd0f9 2019-04-17 Minor fix in re checkpoint
baf347ee 2019-04-17 Updated communicator handling in SADGuessDriver
1d5dae81 2019-04-17 Renamed to
a2030b1e 2019-04-17 Better handling of mpi communicators
1677ad12 2019-04-17 Formatted python test code
0fd5ec25 2019-04-16 Fixed merge conflict in
3cca680d 2019-04-16 Formatted python code: from to
738afbfb 2019-04-16 Formatted python code: from to
6239bded 2019-04-16 Formatted python code: from to
f22f51cb 2019-04-16  - Fixed typo in C2DIIS spotted by Xin.
64a95255 2019-04-16  - Removing Fock matrix contraction with density in numpy.
e31b64c0 2019-04-16 Added MP2 driver and split_comm method
4a6605a8 2019-04-16 Merge branch 'master' of
fa753a9e 2019-04-16 Moved checkpoint stuff to
63eb71eb 2019-04-16  - Fixed typos in python code.
e07ae448 2019-04-16  - Moving kinetic energy and nuclear potential energy computation to C++ layer.
28891777 2019-04-15  - Fixed typo in unit test.
77befd74 2019-04-15 Merge branch 'master' of
118d95b0 2019-04-15 - Adding trace computation routines.
12e23ada 2019-04-14 slightly simplified rsp input dict
a1109ab6 2019-04-14 Merge branch 'master' of
b16c5817 2019-04-07 Added scf/rsp input section; updated rsp driver and property
8180f3fb 2019-04-04  - Destroy stored density and Fock matrices after SCF calculation is finished.
9a09b516 2019-04-03 - Adding DEF-SVPD basis set.
c8990a79 2019-04-03 Checks size in CExcitationVector::getMatrixZ and Y
8f8679a1 2019-04-03 Slightly faster LR solver
1cdfdd23 2019-04-02 Checks nullptr in pointer_to_numpy
8529fefa 2019-04-02 Minor update in LR solver and output
466fdabb 2019-04-02 Minor improvement in LR soler output
a1319147 2019-04-02 Added response property classes; updated response driver; improved
c95dd214 2019-04-01 Added python test for polarizability
d3c48c10 2019-04-01 Added input section for polarizability
fb26c6dd 2019-04-01 Parallelized LR solver on single communicator
fdcd7f29 2019-04-01 Added Olav's LR solver for polarizability
8618a39b 2019-03-28  - Updating kinetic energy (F|T|G) computation code.
3a5243b3 2019-03-28  - Updating computation of kinetic energy (G|T|D) integrals.
cb4d2407 2019-03-28  - Split computation function for kinetic integrals (D|T|G) into subfunctions.
cec7a88e 2019-03-28  - Updating kinetic energy integrals autogenerated code.
7d00ca73 2019-03-28  - Splitting overlap <G||G> recursion into several block function to enable vectorization.
b1d04841 2019-03-27  - Forgot to add simd functions declaration.
f9ed9974 2019-03-27 Merge branch 'master' of
1ee07e37 2019-03-27  - Adding updated version of overlap integrals code.
581f4318 2019-03-27 Improved scf checkpoint reading and writing
a2836185 2019-03-26  - Replacing kinetic energy integrals code with new autogenerated code.
cfa6513b 2019-03-25 Merge branch 'master' of
e4b6798d 2019-03-25 Moved VeloxChemMain code to src/pymodule
efacb611 2019-03-25  - Adding new recursion scheme for overlap integrals.
f140d03d 2019-03-24  - Adding experimental overlap code autogenerated with new code generator.
6d2d2ee3 2019-03-24  - Adding computation of reduced tensors of PA and PB distances to intsfunc namespace.
c81e10cb 2019-03-23  - Adding reduced tensors computation routines to genfunc namespace.  - Adding reduced tensor size determination routine to intsfunc namespace.
4b31aba6 2019-03-15 Improved export for int32 numpy array
00b7f9b6 2019-03-14  - Adding ugly export of excitation indexes.
577d67de 2019-03-12 Merge branch 'master' of
047fa76b 2019-03-12  - Extending functionality of CAOFockMatrix class.
1e0860d5 2019-03-12 Added adjustable eri_thresh based on linear dependency; Updated checkpoint file name
c6ee1870 2019-03-12 Removed SystemClock.cpp and SystemClock.hpp
94b24db4 2019-03-11 Updated unittest ComputeRestGenJKForH2O
37f53acc 2019-03-11 Minor update for checkpoint file name
85dc4888 2019-03-11 Added molecular orbitals checkpoint file for scfdriver
d8f149d8 2019-03-11 Merge branch 'master' of
3dda42f2 2019-03-11 Updated python tests
d3701f39 2019-03-10  - Adding zero order recursion for electric field integrals.
95f9ec27 2019-03-10 Merge branch 'master' of
dbedc328 2019-03-10  - Preparing CElectricFieldIntegralsDriver class for addition of autogenerated primitive integrals functions.
d0958837 2019-03-10 Merge branch 'master' of
c739ae3c 2019-03-10 Minor update in VisualizationDriver
e5441524 2019-03-10  - Saving work on CElectricFieldIntegralsDriver class.
81647c2c 2019-03-10 Added _values to CubicGrid
4eb3ae5c 2019-03-09 Added test for cubic grid
5dc6b185 2019-03-09 Added OpenMP parallelization for VisualizationDriver
5fe1187c 2019-03-09 Fixed GNU compiler warnings
6c2ba4ed 2019-03-08 Some clean up in src/python/ExportMolData.cpp
731828e4 2019-03-08 Fixed documentation inconsistency
fbe22acd 2019-03-08 Merge branch 'master' of
8243370f 2019-03-08 Updated pointer_to_numpy for arbitrary shape
2628a973 2019-03-08 Merge branch 'master' of
495a36da 2019-03-08  - Documentation inconsistencies detected by XCode.
3364d4d4 2019-03-08 Exposed set_yzcoefficients to python
06a55645 2019-03-08 Exposed ElectricDipoleIntegralsDriver to python
6ac061b7 2019-03-08 Updated regex in
ba4cb3cb 2019-03-07 Updated
c7263463 2019-03-07 Minor update in pymodule
9f405fd5 2019-03-07 Use alpha/beta Density/Orbitals/Energies for both restricted and unrestricted. Removed totalDensity.
ec06dbc9 2019-03-07 Updated python tests
2ac8fee3 2019-03-07 Updated outputstream
ece5b362 2019-03-07 Merge branch 'master' of
ab73572b 2019-03-07 Updated molecule contructors
959375c0 2019-03-07  - Adding skeleton of CElectricFieldIntegralsDriver class.
4b10dcce 2019-03-07 Updated python tests
e653940f 2019-03-07 Updated molecule contructors
e7b5afbd 2019-03-07  - Adding CElectricFieldMatrix class for storing and manipulating electric field integrals.
86d13f8c 2019-03-06 Merge branch 'master' of
57ccfb53 2019-03-06  - Small adjustments to printing routines.
190ebaa3 2019-03-06 Simplified yaml file
6a0df41a 2019-03-06 Added
4c245629 2019-03-06 Simplified
bfc52359 2019-03-06 Minor update in
3f070b8b 2019-03-06 Explicitly use sys.stdout in OutputStream constructor
711ecf89 2019-03-06 Utility makefile for python test suite
cd289119 2019-03-05 Minor update in
ff81c4c5 2019-03-05 Updated molecular orbitals output
7b8353fc 2019-03-05 Merge branch 'master' of
5fea1ab4 2019-03-05  - Verbose initial guess printing.
50c9fe8c 2019-03-04 Fixed merge conflict in src/pymodule/
2b3d1348 2019-03-04 Added TDA test in Python
251c628c 2019-03-04 Minor update in scfdriver
803e5ee5 2019-03-04 Minor update in
dcf14a29 2019-03-04 Minor update in
aaf3bc95 2019-03-04  - Updated copyright and  code name disclaimer.
9d917bab 2019-03-04  - Adding printing of MOs and other relevant information for scf driver.
6d6bdb42 2019-03-03  - Extending functionnalit of CMolecularBasis and CMolecule classes.  - Adding new function to angmom namespace.
b180044a 2019-03-01  - Removing dead wood from CExcitationVector class.
c4a4d896 2019-02-28 Updated vlx_response namespace
dff501a3 2019-02-28 Fixed GNU compiler warnings
add170c4 2019-02-28 Fixed dangling <<<<<<< HEAD from automerge
acbc3d1c 2019-02-28 Merge branch 'master' of
aab0a536 2019-02-28 automatically determine VLXBASISPATH
983f2712 2019-02-28 Merge branch 'master' of
4a3896e5 2019-02-28  - Updated TDA excited states solver.
98b1a987 2019-02-28 added mp2 test in python
52d75aea 2019-02-28 Merge branch 'master' of
464dec81 2019-02-28 updated default ostream to stdout for drivers
1a158035 2019-02-28 updated outputstream to allow stdout
63c43fd1 2019-02-28 Merge branch 'master' of
3d8b5032 2019-02-28 - Updated block Davidson solver.
a0772851 2019-02-28 Merge branch 'master' of
c79e0cfb 2019-02-28 updated molecule and molecularbasis contructor in python
9450d5f5 2019-02-28 do not track Makefile.setup since it is copied from config
c802a43a 2019-02-28  - Adding block Davidson solver in python.  - Adding TDA excitation energies computation driver.  - Extending functionality of CExcitationVector class.
c571c4b5 2019-02-26 python test: removed penicillin^Cnd added sccl3
bdff6a5e 2019-02-26 Minor improvement in minimal basis set
899cae5a 2019-02-25 run pytest
4230ead8 2019-02-24  - Saving work on TDA eigenvalues solver.
50030f14 2019-02-21  - Extending functionality of CExcitationVector class.
6d929520 2019-02-21  - Exposing excitation vector object to Python.  - Extending functionality of CExcitationVector class.
9e0ad41c 2019-02-21  - Adding  methods for generation of Z and Y transformed density matrices to CExcitationVector class.
5eef0bb2 2019-02-21 git ignore virtual envs
342b7773 2019-02-20  - Adding support for spin restricted general Fock matrices to CElectronRepulsionIntegralsDriver.  - Extending functionality of CDenseMatrix class.
d815a438 2019-02-19  - Adding AO to MO transformation routine to CMolecularOrbitals class.
a8890754 2019-02-18  - Adding support for transformed AO density generation in CExcitationVector class.
d749fc89 2019-02-17  - Adding CExcitationVector class for storing single particle excitations data for response solver.
df59cc36 2019-02-17  - Adding electric dipole test for water.
45765091 2019-02-16  - Adding electric dipole integrals up to (g|M|g).
f3221d07 2019-02-15  - Adding electric dipole integrals (s|M|y) and their unit tests.
002cb003 2019-02-14 Slight improvement in minimal basis for Ti
0c8da0f6 2019-02-14 Quick fix for diis_thresh in scfdriver
21a971dd 2019-02-12 Merge branch 'master' of
4cb8eedd 2019-02-12  - Preparing electric dipole integrals code for introduction of autogenerated recursion routines.
b7938bb3 2019-02-12 Minor change in and
ae34dd60 2019-02-12 Updated MP2 energy
6904cfa5 2019-02-12 Updated gitignore
555405dc 2019-02-12 Fixed variable name in AppendMOInts test
f6602cb9 2019-02-11 Added CMOIntsBatchTest.AppendMOInts test
e75a44fb 2019-02-11 Fixed merge conflict in src/
9be156b0 2019-02-11 Updated MP2 energy (no collecting MOIntsBatch on master node)
6c2ebbd1 2019-02-11 Added naive MP2 energy in
57f61eda 2019-02-11 Added cross communicator in
72f96a13 2019-02-11 Added collect_batches method for MOIntsBatch
500ff7d5 2019-02-11 Added boradcast method for CMolecularOrbitals
d052a3cb 2019-02-10 Merge branch 'master' of
8c0024d9 2019-02-10  - Adding skeleton code for electric dipole integrals.
082975ba 2019-02-10  - Changing thresholds in integrals evaluation from 1.0e-13 to 1.0e-15.
d062af3f 2019-02-09  - Adding deletion of MOs with large coefficients from generated MOs list for linearly dependent basis.
090e59ef 2019-02-09  - Fixed linear dependence in SCF calculations (hopefully).  - Removed Lowdin orthogonalization in favor of canonical orthogonalization.
69bc10dc 2019-02-08  - Updating fmt and execmode enums.  - Adding szblock enum for enumerating spin pairs.
8744ea1c 2019-02-06 updated config files and makefiles
a1c6ad90 2019-02-06 updated config/Setup.Ubuntu.Gnu
0bf4c366 2019-02-06 Merge remote-tracking branch 'origin/amend-ubuntu-setup'
afff521b 2019-02-06 Update Makefile config if no mkl
c42665df 2019-02-06 exposed MOIntsBatch getters to Python
3d955ad5 2019-02-06 fixed merge conflict
07154c68 2019-02-06 minor update in unit_tests
88f14ae9 2019-02-06 added to_numpy for batch in MOIntsBatch
bf938afd 2019-02-06  - Adding various getter methods to CMOIntsBatch class.
e0f60ed6 2019-02-05 Updated AODensityMatrixSetter and GenJ/GenK tests
29a71f44 2019-02-05 Merge branch 'master' of
24c662de 2019-02-05 Added AODensityMatrixSetter and updated RestJK, RestJ, RestK, and OVOV tests
70663194 2019-02-05  - Updating AO to MO transformation driver with batching and MO integrals properties.
2470accc 2019-02-05 Added ovov AO to MO integrals test (via J build)
0983d735 2019-02-04 Added oooo and vvvv AO to MO integrals test (via K build)
81efa896 2019-02-04 Added ovvv AO to MO integrals test
878ff0f6 2019-02-04 Added ooov AO to MO integrals test
281a8790 2019-02-04 Fixed oovv AO to MO integrals test
b0276b53 2019-02-04  - Adding failing AO to MO integrals test.
a41124a5 2019-02-04 - Adding non-symmetric J and K matrices test cases for CElectronRepulsionDriver class.
8b0da16c 2019-02-03  - Expose moints enum and CMOIntsBatch class to python.
a12be762 2019-02-03  - Adding CMOIntsBatch class for storing MO integrals batches.  - Extending functionality of CMolecularOrbitals and CAOFockMatrix classes.  - Adding missing test cases for CMolecularOrbitals class.
fc4c581f 2019-02-03  - Adding enum moints with allowed types of MO integrals.
c5adf1c2 2019-02-03  - Separating ERIs screening scheme related functions into own module.  - Adding proper description of methods to spin restricted closed shell SCF driver.
e97ad719 2019-02-02  - Fixing test case for spin restricted general Coulomb matrix.
463efb35 2019-02-02 - Adding proper class description to scfdriver class. - Preparing mointegrals class for major MPI update.
90815477 2019-02-01  - Adding skeleton of AO to MO transformation driver in python.
e9323cfa 2019-02-01  - Adding computation of spin restricted exchange matrix to CElectronRepulsionDriver class.
1c71320b 2019-01-31  - Adding support for general Coulomb matrix computation in CElectronRepulsionDriver class.  - Updating CAODensityMatrix class to support pair densities C_iC_j^T.
3c233b1d 2019-01-31  - Small fixes for python testing.
862c4a61 2019-01-31  - Adding support for C_iC_j^T type pair density generation from molecular orbitals.
911efb3d 2019-01-31  - Adding unit tests for construction of spin-restricted J and K matrices.  - Enabling setting of Fock matrix type in CAOFockMatrix class.
32a61900 2019-01-31  - Expose more functions from CMolecularOrbitals class to python.
e19f1f7f 2019-01-31  - Small optimization of indexing in AO Fock construction.  - Adding support for spin-restricted J and K matrices construction.
0f6f102a 2019-01-31  - Second part of revert to segmented contraction scheme.
408a970c 2019-01-30 Revert to segmented contraction scheme (commit f4fbae44e5)
e5a2a936 2019-01-29 Added h2so4 test
158c727a 2019-01-28 Added h2o2 test; updated rhf tests; exposed more classes in pymodule
530a213b 2019-01-28  - Fixed nasty indexing bug for general contraction ERI evaluation.
c9110945 2019-01-21  - Updating cc-pXZ basis sets to mixed contraction scheme. Adding aug-cc-pVDZ-SEG basis set for performance testing.
5737ce85 2019-01-20  - Fixed indexing issue for general contraction scheme.
20a7b41b 2019-01-20  - Fix dimensions of Q values vectors.
87eb4eba 2019-01-20  - Update Q values storage scheme.
94cfa471 2019-01-20  - Updating max. density elements determination scheme for restricted closed Fock matrix.
18af99fc 2019-01-17  - Updating ERI computation and Fock matrix construction code for mixed contraction scheme. Screening and Q values code still not working.
1edf56af 2019-01-16  - Updated ERI integrals contraction code.  - Fixed test case for ERI integrals contraction code.
aba3e505 2019-01-15 Renamed config files and updated yaml file
e7f539e1 2019-01-15  - Implemented rudimentary mixed contraction scheme for ERI integrals. Additional work needed to finalize implementation. Current version should work for segmented contraction (uses new integrals contraction scheme). - Adding MacOS pybinbd11 setup file for Intel compiler.
cd1b55c6 2019-01-13 Updated python test input files
b7ac362c 2019-01-13 Updated python tests for oneints and rhf
e3d99dbe 2019-01-11 Updated unit test code
a4aa58da 2019-01-11 Updated interface code
05b57097 2019-01-11 Removed src/streams folder
dbea953a 2019-01-11 Renamed outputstream buffer
26a59ad0 2019-01-11 Update python outputstream
12b069c7 2019-01-11 Removed COutputStream
c124c526 2019-01-10 Updated namespace for interface code
cefabe18 2019-01-10 Updated python tests and interface code
07982cc3 2019-01-09 Updated python tests
c4102214 2019-01-09 Fix for openmpi
8d91a296 2019-01-08 Updated setup configs
4e3ea03c 2019-01-08 Updated setup configs
1e75fc62 2019-01-08 Fixed compiler warning
1b9b5dfa 2019-01-08 Use pybind11 for Python binding
afa03f81 2019-01-03  - Extending functionality of CGtoBloick class.  - Saving work on mixed contraction adaptation of CGtoPairsBlock class.
884c7dab 2018-12-31  - Updating one electron integrals distribution code for mixed segmented/general contraction basis sets.  - Adding new test cases for mixed segmented/general contraction basis sets.
db628458 2018-12-26 - Adding support for mixed segmented/general contraction scheme to one electron integrals evaluation code.
55c8bd10 2018-12-24  - Adding support for mixed segmented/general contraction in CGtoBlock class.
f4fbae44 2018-12-20 Updated gpu output
3a8276ad 2018-12-20 Renamed output stream methods
54a026af 2018-12-19 Disentangled output stream
de7c9a24 2018-12-19 Disentangling output stream in progress
b411a83b 2018-12-19 Also broadcast input dictionary in
f0f2689d 2018-12-19 Updated opt-report flags in config/Setup files
ccb3c9b6 2018-12-18 Updated Setup.Monkey.Gnu
8eb5ee51 2018-12-17 Fixed basis set name
d54d7337 2018-12-17 Added MIN-CC-PVDZ-GC for testing
e4db6d3b 2018-12-17 Revert
9747bfe5 2018-12-16 Updated
37a14441 2018-12-16  - Disable diff. density construction of AO Fock matrix in default scf settings.
ddd1d759 2018-12-16  - Adding experimental support of diff. density construction of AO Fock matrix.
f007dfbf 2018-12-15 Merge branch 'master' of
ac63034a 2018-12-15  - Saving work on diff. density construction of AO Fock matrix.
da4e6826 2018-12-15 Removed OutputStream from some more places
4f4b275a 2018-12-14 Removed OutputStream from src/oneints
bf6fea18 2018-12-14 Fixed ENABLE_GPU
a72bbeb4 2018-12-14 Minor update in gpu code
f4be6a9c 2018-12-14  - Another fix for dynamic batching for smaller CPU count and multiple MPI processes on single compute node.
df7caf82 2018-12-13  - Fix to dynamic batching scheme.
e9bf75dd 2018-12-13  - Adding restriction to avoid integral batches with very small size.
4a3832e4 2018-12-13 Cleaned up VeloxChemMain, inputparser and mpitask
915fd26c 2018-12-13 Removed old basis reader, input data/line/stream, and control group
b62aadba 2018-12-12 fix typo in output
7fe29170 2018-12-12 Some fix in input parser
c97a7ddd 2018-12-12 removed dummy file
38c25a91 2018-12-12 Using new basis set reader in
0e54a50d 2018-12-12 Added create_molecule and create_basis_set in
ff869b90 2018-12-12 Added basis set reader in python
d183a7a5 2018-12-12 Removed controllers and some readers
9b5dcadc 2018-12-12 Merge branch 'master' of
d87fa0cf 2018-12-12 Some fix in inputparser
7c9a84ce 2018-12-12 Merge branch 'master' of
f2f994e2 2018-12-12  - MPI/OpenMP and molecular size aware scheme for two-electron integrals batching.
fc26f7c1 2018-12-11 Minor update in visualization drive
9e3e147a 2018-12-11 Added and updated relevant .py and .inp files
4c32db51 2018-12-11 Merge branch 'tcb-dev'
9d01b0ad 2018-12-11 Merge branch 'master' into tcb-dev
802c874e 2018-12-11 NEW input file format for
8dd44b05 2018-12-11 Merge branch 'master' of
0f8c19da 2018-12-11 Merge branch 'master' of
b47f33f1 2018-12-11  - Adding dynamic batching with size depende for eri driver.
747586df 2018-12-11 Updated assertMsgCritical in ErrorHandler.cpp
01175895 2018-12-11 Merge branch 'tcb-dev'
2af585a2 2018-12-11 minor changes in inputparser and visualizationdriver
d4e7e67a 2018-12-11 Added cubegen code into
d41bf20c 2018-12-10  - Experimental fix for batch sizes.
08388968 2018-12-10 added
955b7a66 2018-12-10 Merge branch 'master' of
f05b85f1 2018-12-10 added
57372612 2018-12-10  - Save work on CGtoBlock class.
c88a23d1 2018-12-10 Updated config setup for MacOS
464a4de8 2018-12-07  - Extending functionality of CMolecularBasis class.
cc351503 2018-12-07  - Save work on CGtoBlock class before introducing major changes for general contraction scheme.
e356bbab 2018-12-03 Added config setup for Beskow
fbb0e3b1 2018-12-03  - Removed strict condition on primitive contraction coeficients.
52338e4b 2018-12-03 Merge branch 'master' of
47bba92b 2018-12-02 Added config setup for Ubuntu
a6746ea0 2018-12-02 Added config setup for MacOS
b3915cb9 2018-12-02  - Adapting handling of contraction coeficients to mixed segmented/general contraction scheme.
26f0e9c2 2018-12-01 Fixed comparison
efaeaa62 2018-12-01  - Extending CBasisFunction class functionality.
87de1b42 2018-12-01 Merge branch 'master' of
08df047d 2018-12-01  - Adapted basis set reader to support a new mixed segmented/general contraction format of basis sets.
94dc34de 2018-11-30 Fix: basis set name in upper case
ded1c5b9 2018-11-30  - Extended CBasisFucntion class to handle general contraction scheme.
9cdd83bc 2018-11-29 Added x, y, z and elem_ids to numpy methods for Molecule
d76cc721 2018-11-29 Added/Tested check_proximity and nuclear_repulsion_energy methods for Molecule
0fc01ec4 2018-11-29 Added check_multiplicity method for Molecule
f1be6559 2018-11-29 Assert existence of basis set file
e89aa2bf 2018-11-28 Added from_lib method for building MolecularBasis
9ddc0fac 2018-11-28 Added from_xyz method for building Molecule
c7b5bf5e 2018-11-28 Quick fix in python test
d9e54868 2018-11-28 Merge branch 'master' of
7804475f 2018-11-28  - Adding MPI parallelization to SCF driver.
63150652 2018-11-26 VDW radii in Bohr
23db441a 2018-11-26 Added get_ids_elem method for Molecule
ddeb04d5 2018-11-26 Merge branch 'master' of
f0d2320f 2018-11-26 Added vdw_radii_to_numpy for Molecule
70c8da0b 2018-11-26  - Adding MPI machinery required for hybrid MPI/OpeMP construction of Fock matrices.  - Fixed failing unit tests for CScreeningContainer class.
b6a2ab3f 2018-11-26 Exposed constants and Molecule utility functions to Python
4abf7084 2018-11-25 Merge branch 'master' of
777d76e1 2018-11-25  -Adding dynamic batching to Fock matrix construction.
454290c6 2018-11-25 Prepare for adding visualization/cube code in python
5b56ef6d 2018-11-25 Updated
25f7a959 2018-11-25 writes hdf5 files for MO and density after SCF convergence
e8009750 2018-11-25 Added VisualizationDriver class
e97bb913 2018-11-23  - Adding variable size of GTOs pairs block.
c7dbaaa8 2018-11-22  - Use generic convergence threshold.
e76a98fd 2018-11-22  - Adding dynamic screening of electron repulsion integrals.
ef92dd46 2018-11-22  - Adding AO density based screening into AO Fock matrices building procedure.
3b2f2e4e 2018-11-20  - Updating SCF driver code.
2d8acad7 2018-11-20  - Small adjustment to SCF driver.
799fddd7 2018-11-20  - Updating structure of SCF code.
dbcab799 2018-11-19 Minor update in CubeGenerator.cpp
cc0ac86e 2018-11-19 Added sanity check in CubeGenerator.cpp
e2c7d244 2018-11-18 Merge branch 'master' of
54d572f2 2018-11-18 Added getPsiDensity in CubeGenerator.cpp
e4226ddb 2018-11-17  - Splitting initial guess and C2-DIIS code into separate Python classes.  - Introducing NumPy style documentation for Python classes.
fcd23ab6 2018-11-16 Added preliminary unittest for CubeGenerator
b4bccce2 2018-11-14 Minor update in CubeGenerator.cpp
478622e3 2018-11-14 Added CubeGenerator.cpp in src/visualization
c9ddcae0 2018-11-13 Merge branch 'master' of
5d8ad07f 2018-11-13 - Adding generation of canonical orthogonalization matrix.
64e72736 2018-11-11 Merge branch 'master' of
fd604ebf 2018-11-11 - One more version of linear dependence removal.
cca4555b 2018-11-11 Merge branch 'master' of
e8494636 2018-11-11  - Fixing linear dependences treatment in AOA transformation matrix.
4e0da25a 2018-11-01 Updated compute_task for scfdriver
f5b1ccbf 2018-10-31 Merge branch 'master' of
fa5be90e 2018-10-31  - Replacing ordinary DIIS with C2-DIIS, which must be more stable for larger systems.
c6aa204b 2018-10-31 Added compute_task and get_scf_energy for scfdriver
b4e240f8 2018-10-30  - Removed old locking mechanism from CElectronRepulsionIntegralsDriver class.  - Extended Python interface for ericut class enumerate.
721e63b7 2018-10-30 Merge branch 'master' of
91102e92 2018-10-30  - Expanding  class enum with ERI screeners.  - Experimental setup use omp critical instead explicit locks.
fbd916ec 2018-10-29  - Fixed indexes computation scheme for irregular pattern on ket side.
1eb721f3 2018-10-29  - Adding submatrices based Fock matrix distribution code.
4c367541 2018-10-29  - Adding unit tests for CFockContainer class.
259bfca5 2018-10-29  - One more time capitalization of  file names.
d33c6f87 2018-10-29  - Proper capitalization of file names
6b847988 2018-10-29  - Updated naming of Fock submatrix class.
3e9ee381 2018-10-28  - Adding CFockSubMatrix class for storing partial AO Fock matrix data during Fock matrix construction.
6deb509e 2018-10-27 Updated tetralith setup
98bc6ff0 2018-10-26 Merge branch 'master' of
1ca30980 2018-10-26 Updated tetralith setup for python3
5493f1dc 2018-10-26  - Adding unit test for insert method in CMolecularOrbitals class.  - Adding submatrix position method to CGtoPairsBlock class.  - Reverting python 2.7 syntax for classes. We stick to python 3.6+.
d34b5dd7 2018-10-26 Use relative path for basis set in python test inputs
662b1a46 2018-10-26 Added setup for tetralith
2436be5f 2018-10-25 Added python test for caffeine (not included in yaml)
72f57e2e 2018-10-25 Use lowercase file name for python tests
71b1ce3d 2018-10-25 Use lowercase name for veloxchemlib
0eead17a 2018-10-25  - Adding nuclear repulsion energy computation method to CMolecule class.
00da16ed 2018-10-24  - Added generation of valence basis set from full basis set.  - Added insertion mechanism form molecular orbitals.  - Implemented modified version of two-level DIIS (now works consistently for all systems and basis sets).
6dd8298a 2018-10-24 Using ERI screening in python tests
f5ebac36 2018-10-23  - Clean up of ScfDriver class and restructuring of DIIS accelerator.
d30529fc 2018-10-23 Merge bug fix for screening
9cbb1075 2018-10-23  - Fixed screening bug in eri computation code.
0b995691 2018-10-23 Updated python test for 2e integrals
09c3cc03 2018-10-23 Temporarily disabled ERI screening and check_diis_weight
1118ef56 2018-10-23 Added minimal basis for Ca
b0b066c9 2018-10-23 Added minimal basis for Fe-Zn
570f7be2 2018-10-23 Added minimal basis for Sc-Mn
d7fbe6c0 2018-10-23 Added minimal basis for Ga-Kr
e5da40b4 2018-10-23 Updated initial guess for elements up to Kr
7ad6b6cd 2018-10-22 Temporary fix to pass 2e integral tests
c09572f2 2018-10-22  - Reverting change to Br and Se masses.
da045486 2018-10-21 Added for temporary use
947ed996 2018-10-21 Exposed CauchySchwarzScreener class
35cce404 2018-10-21 Use anaconda python3 on Monkey
1da01d67 2018-10-19 Updated molecule test
95e5f549 2018-10-19 Cleaned up boost python code
5bb0a240 2018-10-19 Updated test case for penicillin
e646f9a6 2018-10-18 Added test case for penicillin
fb5ce6ba 2018-10-18  - Saving work ScfDriver class.
6f69d915 2018-10-17 Merge branch 'master' of
58abe9bc 2018-10-17 Updated MolecularOrbitals and related stuff
4459a57e 2018-10-17  - Updating ScfDriver class.
59fd0406 2018-10-17 Merge branch 'master' of
bb2d0813 2018-10-17 Merge molecular orbitals class
f58131b2 2018-10-17  - Updating CMolecularOrbitals class.
6310ed1e 2018-10-17 Fixed SAD guess for open-shell
dbc95073 2018-10-17 Implemented SAD guess for open shell
c6bd85c9 2018-10-17 Merge branch 'master' of
e45eeae2 2018-10-17 Added methods for MolecularOrbitals; exposed to Python
12d52c27 2018-10-17  - Save work on scf optimization code.
5fca3933 2018-10-16  - Saving work on ScfDriver class.
24a16466 2018-10-16  - Extending functionality of ScfDriver class.
7ce77e14 2018-10-16  - Updated CMolecularOrbitals class.
a4f91421 2018-10-15 Added 1e integral test in Python
0ca9470d 2018-10-15 Merge branch 'master' of
8961d041 2018-10-15 Fixed ordering of density/Fock datasets in hdf5
4c0a302e 2018-10-15 Added hdf5 read/write functions for density and Fock matrices
fc3a4974 2018-10-15  - Updating CMolecularOrbitals class.
823426c5 2018-10-15 Resolved merge conflict
bb67682f 2018-10-15  - Saving work on python module.
f513fff1 2018-10-15 Expanded OutputStream class in Python
1536d881 2018-10-15 Merge branch 'master' of
7d731852 2018-10-15  - Save work on SCF driver.
f30482a9 2018-10-15 Minor change in python module
7afc343b 2018-10-15 Merge branch 'master' of
2255a066 2018-10-14  - Updated VeloxChem main python driver.
a081cbb7 2018-10-14 Fix merge conflict in ERI test
2fa863b6 2018-10-14 Minor update in ERI driver test
87ba55bd 2018-10-14 Now compiles without mkl. Added (1) posix_memalign (2) cblas and lapacke header and (3) -DENABLE_MKL flag
8075a71d 2018-10-14 Merge branch 'master' of
0c8c13d2 2018-10-14  - Updating spin-restricted Hatree-Fock matrix tests with H2O and H2Se.
865cd3f1 2018-10-14  - Extending functionality of DenseDiagonalizer class.  - Extending functionality of CMemBlock class.
05085efa 2018-10-13  - Fixed mistake in duplicate integrals reduction.  - Enabled H2O test case, we need still need small modifications for H2Se test case (same prescreening, etc).
d8c92ef4 2018-10-12 Exposed DenseMatrix methods
76ec07dc 2018-10-12 Updated/Added ERI tests for H2O and H2Se
659870aa 2018-10-12 Updated 1e integral tests
673442ee 2018-10-12 Merge branch 'master' of
f9da0ef4 2018-10-12 Merge branch 'master' of
3d7275ab 2018-10-12  - Extending functionality of CDenseMatrix class.
1fc31d89 2018-10-12 Updated makefile config for GNU compiler
ea117c4e 2018-10-12 Merge branch 'master' of
76a74dd4 2018-10-12 Exposed ElectronRepulsionIntegralsDriver and relevant stuff
f01bc2e9 2018-10-12 Merge branch 'master' of
b1cbdde3 2018-10-12  - Fixed integrals distribution code for spin restricted closed-shell case.
44944f64 2018-10-12 Added ERI test for He atom
5d6fdb35 2018-10-12  - Updating CDenseDiagonalizer class.  - Adding Xin Li water test for Fock matrix (It fails). Angular order reduction is needed in J+K distribution code.
79c28beb 2018-10-12 Merge branch 'master' of
96c80bdc 2018-10-12  - Fixed  and improved J + K scheme in Fock matrix distrbutiion scheme.  - Added new functionality to CDenseMatrix and CAOFockMatrix classes.
c506dbea 2018-10-11 Merge branch 'master' of
d76e8d63 2018-10-11 Exposed 1) denmat enum class and 2) AOFockMatrix constructor from AODensityMatrix
7fb1f550 2018-10-11  - Simplest implementation of J + K contraction scheme for spin restricted closed-shell Hatree-Fock. Code is not tested.
a77034d7 2018-10-11  - Saving work on J+K matrix  contraction with restricted closed shell density.
54798940 2018-10-11  - Adding machinery required for AO Fock matrix construction.
673104ec 2018-10-10 Exposed some AOFockMatrix method
0d6a51a2 2018-10-10 Exposed AOFockMatrix to Python
51a77f11 2018-10-10  - Adding locking mechanism into CElectronRepulsionIntegralsDriver class.
9e584cf4 2018-10-10  - Adding AO Fock matrix class for storing and manipulating AO Fock matrix data.
d32da9c1 2018-10-09  - Finalized QQR screening scheme.
4cdfcaee 2018-10-09  - Updating CGtoPairsBlock class by adding effective P center for contracted GTOs pairs.
dec6d1ea 2018-10-07  - Enabling first level of screening in electron repulsion integrals computations.
33d6db15 2018-10-06 Merge branch 'master' of
bd0dbd93 2018-10-06  - Finalizing introduction of screening in electron repulsion integrals computation code.
435b0db2 2018-10-05  - Another update to primtive electron repulsion integrals code to introduce integrals screening.
fc354dc0 2018-10-05  - Updating primitive electron repulsion integrals code to accomodate screening.
ccb7b83a 2018-10-05 Merge branch 'master' of
9f0230ad 2018-10-05 Python module files are now in src/pymodule
32dad392 2018-10-04 Merge branch 'master' of
7fff998c 2018-10-04  - Adding unit test for compress methon in CGtoPairsBlock class.
79436e1b 2018-10-04 Merge branch 'master' of
656aaa68 2018-10-04 Python adoption: added python module veloxchem
9a70fdce 2018-10-04 Merge branch 'master' of
d01493dc 2018-10-04  - Adding Sadlej-pVTZ basis set to basis sets library.  - Extending functionality of QQ and QQR screening related classes.
a37d9e5f 2018-10-04 Python adoption: fixed yaml file
ba8352da 2018-10-03 Python adoption: added and renamed the library as
0bb33bc4 2018-10-03 Python adoption: removed CommandLineReader.cpp and updated AppManager constructor
2c7731ff 2018-10-03 Python adoption: fixed makefile
711a22b9 2018-10-03 Python adoption: 1) updated makefile and yaml task, 2) removed c++ main function
43f9b844 2018-09-30 empty commit to trigger tests
cdfc3136 2018-09-30  - Prepare primitive electron repulsion integrals computation code for integrals screening.
422a4e20 2018-09-30  - Add integrals screener object into electron repulsion integrals code.
e2762da6 2018-09-29  - Updating electron repulsion integrals screening machinery.
b31dc338 2018-09-23 updated python_tests and yaml file; removed integration_tests
848943b1 2018-09-23  - Updated header of Boys function tables.
8bf42f9f 2018-09-23  - Updated mpi::finalize to use int32_t and explicitly state true condition.  - Moving Boys function code into separate directory.
03ccd279 2018-09-23 added python unittests
c7ec290a 2018-09-22 Merge branch 'master' of
cf377e44 2018-09-22  - Saving work on QQ and QQR screening.
8edf6ffb 2018-09-22 added OMP_NUM_THREADS for python test in yaml runner
acbd3510 2018-09-22 some more checks in SADGuessDriver
cd8a3e4d 2018-09-22 fix in mpi::initialized
a38b7dd8 2018-09-22 some improvements in error handler
d9777556 2018-09-21 Merge branch 'master' of
5385950b 2018-09-21 introduced a simple error handler
1e40bc30 2018-09-19 eliminated gnu compiler warnings in unit_tests
07679807 2018-09-19 Merge branch 'master' of
175f648c 2018-09-19 - Save work on CTwoIntsDistributor class.
43dfad09 2018-09-19  - Removing not used file.
8d5cb578 2018-09-19 Merge branch 'master' of
e9f4ef51 2018-09-19 - Updated copyrigth statement.
90de7618 2018-09-19 one-line change in InputData.cpp
5402cbd4 2018-09-19 eliminated warnings from gcc 7.2
12ad6181 2018-09-18 Add LICENSE
04208606 2018-09-18 Merge branch 'master' of
2397a326 2018-09-18  - Save work on QQ and QQR screening.
7b22b366 2018-09-18 updated SADGuessDriverTest
b08e68bb 2018-09-18 updated SADGuessDriverTest
6653a553 2018-09-18 updated SADGuessDriverTest
b109392f 2018-09-18 added from_numpy and to_numpy methods for matrices
cad0213a 2018-09-18 size checking and string method for AODensityMatrix
c2762cfe 2018-09-18  - Forgot to add method for number of density matrices.
cd0f3059 2018-09-18  - Adding CAODensityMatrix class for storing set of density matrices.  - Adding enumerate class denmat for defining type of density matrix.  - Adding missing test cases to COverlapMatrix, CKineticEnergyMatrix, and CNuclearPotentialMatrix classes.  - Adopting COverlapMatrix, CKineticEnergyMatrix, and CNuclearPotentialMatrix classes to standard style: constructors, destructor, operators, public methods, private methods, and  friend functions.
9a35babe 2018-09-18  - Adding two electron integrals tests up to (dd|dd) type integrals.
459b64d8 2018-09-17 Merge branch 'master' of
75a2fa06 2018-09-17  - Adding more tests for two-electron integrals.
12a2439d 2018-09-17 Merge branch 'master' of
dbcfb094 2018-09-17 added from_numpy staticmethod for matrices
df507ade 2018-09-17  - Adding more google test cases for two electron integrals.
d9e8fffb 2018-09-17 Merge branch 'master' of
dfe26007 2018-09-17  - Fixed bug in computation of W coordinates for two electron computations.  - Adding test cases for SSSP two electron integrals.
d6e00d0e 2018-09-17 added numpy ndarray for dense and 1e integral matrices
f9ff73cf 2018-09-16 SAD guess is now a driver parallelized via openmp on master node
b6012e35 2018-09-16 added mkl_avx flag to Monkey config
314fed95 2018-09-16 Merge branch 'master' of
daa178f0 2018-09-16 exposed molecule/basis broadcast methods to python
c0dd22a0 2018-09-16  - Adding test case for (ss|ss) integrals. Still looking for bug in some higher order integrals.
819a5ba5 2018-09-15 updated AO ordering in SADGuess
f23191cc 2018-09-15  - Minor charges to SADGuess routines avoid implicit conversion from size_t to int32_t.
803cae25 2018-09-15 minor changes in local variable names
28514cf3 2018-09-15 Merge branch 'master' of
7f8dcb21 2018-09-15  - Minor update to CTwoIntsDistributor and CGtoPairsBlock classes.
08d534d0 2018-09-14 minor improvement in AssembleMatrices
818064bc 2018-09-14 minor improvement in sad_guess helper function
8464cb75 2018-09-14 minor update in gpu detection output
97fb9c67 2018-09-14  - Adding minor update to CMolecular basis.  - Updated compilation for gitlab runners.  - Update of CTwoIntsDistributor class.
0391411b 2018-09-14 Merge branch 'master' of
fd7e842d 2018-09-14  - Adding missing Google tests for dist1e enumerate.  - Minor functionality extension of fstr namespace.
c4eb196a 2018-09-13 Merge branch 'master' of
ee94eb65 2018-09-13 minor improvement and unit test
2b986a54 2018-09-13 added SAD initial guess
b02e4520 2018-09-13  - Adding skeleton of CTwoIntsDistributor class for distributing two electron integrals into buffers or Fock matrices.
7f9d37d4 2018-09-13  - Introduced atomic identifiers into CGtoBlock class. Use getAtomicIdentifiers function to access atomic index associated with contracted basis function.  - Adding enumeration with definitions of two-electron integrals distribution pattern.
e337285f 2018-09-13 Merge branch 'master' of
583b568c 2018-09-13 - Adding CDenseDiagonalizer class for handling symmetric real matrices diagonalization and computed eigenvalues/eigenvectors postprocessing.
bca73d1d 2018-09-12 added unit tests for kinetic energy and nuclear potential 1e integrals on one molecule and two basis sets
0810f3d0 2018-09-12 Merge branch 'master' of
b67bff1d 2018-09-12 minor change in src/python
826d2d08 2018-09-12 exposed kinetic energy and nuclear potential 1e integrals to python
5b3d9b09 2018-09-12  - Adding denblas namespace with functions implementing math operations on dense matrices.
f8111af5 2018-09-12 added namespace for AssembleMatrices
c81ac66a 2018-09-12 exposed assemble_overlap_matrices to python
3d68e075 2018-09-12 cleaned up src/python by splitting boost python source files
b0de0adc 2018-09-12 updated reference data (without screening) for 1e integral unit tests
a7171f5b 2018-09-12 minor improvement in 1e integral unit tests
ebdd0379 2018-09-12 added unit test for overlap integral on one molecule and two basis sets
9d243c37 2018-09-11 added unit tests for kinetic energy and nuclear potential integrals on two molecules and one basis set
6f1b5278 2018-09-11 added unit test for KineticEnergy and NuclearPotential integrals
21fb498b 2018-09-11 added unit test for overlap integrals on two molecules and one basis set
aadc6cbb 2018-09-11 removed duplicate getString in math/DenseMatrix.hpp
4a87fc0b 2018-09-11 fixed merge conflict in math/DenseMatrix.cpp and oneints/OverlapMatrix.cpp
5efa54c9 2018-09-11 added unit test for CMolecule::getSubMolecule
c8c4b4f3 2018-09-11  - Adding COneIntsDistributor class for distribution of one electron integrals into different type of matrices or buffers.  - Updating relevant one-electron integrals evaluation drivers.
7efa5187 2018-09-10 added getString method for DenseMatrix, using StringFormat
77ed117e 2018-09-10  - First version of electron repulsion integrals evaluation code.
478a98ca 2018-09-09  - Adding brahrrfunc namespace with horizontal recursion functions for bra side in electron repulsion integrals evaluation.
6d8fe852 2018-09-09 Merge branch 'master' of
a678c909 2018-09-09  - Adding kethrrfunc namespace with horizontal recursion function for ket side in electron repulsion integrals evaluation.  - Updated interface to CBoysFunction class.
0200d404 2018-09-09 added -qoverride-limits flag in makefile setup
5584f609 2018-09-09 Merge branch 'master' of
37ddf2a5 2018-09-09 more tests in integration_tests
1077d874 2018-09-09 moved CAppManager create function to python/ExportVeloxChemMP.cpp
a4bf9052 2018-09-09 (1) exposed overlap integral driver to python, (2) added sub-molecule from slicing, and (3) added string representation for overlap matrix
eded40b8 2018-09-08  - Adding erifunc namespace with Obara-Saika VRR functions for evaluation of electron repulsion integrals. Note: Implementation is incomplete, new implementation of Python autogeneration code is needed with split loop scheme due to compiler limitations.  - Update Makefile setup to force optimization of large loops with -qoverride-limits to avoid compilation time limits restrictions.
3bbcc5da 2018-09-07 added (1) minimal AO basis and (2) basis reader in python
f2afb8d5 2018-09-06  - Adding CFourIndexes class for storing four indexes.  - Fixing few bugs in three-center electron repulsion integrals driver.  - Extending functionality of GtoPairsBlock class.  - Moving prefactor generation code into electron repulsion integrals driver.
6731c455 2018-08-30  - Adding skeleton of CElectronRepulsionIntegralsDriver class for computation of electron repulsion integrals.  - Adding test cases for split method in CGtoPairsBlock and CGtoPairsContainer classes.
37d3ea3e 2018-08-30  - Adding splitting of CGtoPairsContainer into batches inside three-center integrals evaluation code.
e6130e5c 2018-08-26  - Adding timing statistics to three-center electron repulsion integrals evaluation driver.
5be23072 2018-08-26  - Updated transformation routines in genfunc namespace.  - Cleaned up and completed raw three-center electron repulsion computation driver.
51b89f22 2018-08-26  - Completing horizontal recursion for three-center electron repulsion integrals.
e8c6e626 2018-08-26  - Adding vectorization to horizontal recursion functions.
7b43ddfb 2018-08-26  - Adding t3hrrfunc namespace with horizontal recursion functions for three center electron repulsion integrals.
06cb6d7f 2018-08-25  - Adding <cart|f(x)|cart> to <spher|f(x)|cart> transformation routine to genfunc namespace.
37199348 2018-08-25  - Adding contraction routine for three center integrals to genfunc namespace.
a20d05f7 2018-08-24 - Completing vertical recursion implementation for three-center electron repulsion integrals.
9aaae334 2018-08-24  - Saving work on three-center electron repulsion integrals.
40d4409d 2018-08-23  - Saving work on three-center electron repulsion integrals.
4fc5bdb2 2018-08-23  - Adding t3erifunc namespace with vertical recursion functions for three-centet electron repulsion integrals.
7a131f31 2018-08-23  - Saving work on three center electron repulsion integrals.
d5e7ffae 2018-08-22  - Adding twointsfunc namespace with general two electron helper functions.
0be39fa2 2018-08-21  - Adding unit tests for nuclear potential integrals.
4bb8e4c2 2018-08-21  - Updated electronic and nuclear potential integrals evaluation code.
b28fac1b 2018-08-21  - Update kinetic energy integrals evaluation code.
2daa203f 2018-08-21  - Adding new formatting function to fstr namespace.  - Adding skeleton of point to point communication functions to mpi namespace. Tags and Cantar pairing must be implemented before these function become usable.  - Adding new unit tests for overlap integrals.
e242b77d 2018-08-20  - Adding point to point communication function to mpi namespace.  - Updating COverlapMatrix class.
6b54fe78 2018-08-20  - Updating overlap integrals evaluation code to usage of dense martrices.
4bcb1e44 2018-08-19  - Extending functionality of several GTOs related classes.  - Fixing bug in CGtoContainer class.
309a59fc 2018-08-18  - Extending functionality of CGtoContainer, CGtoPairsContainer classes.  - Adding new functions to mathfunc namespace.
edd247c6 2018-08-17  - Adding CThreeCenterElectronRepulsionIntegralsDriver class for computation of <f(r)|1 /|r - r'|| g(r') h(r')> integrals.  - Extending functionality of various classes to support hybrid MPI/OpenMP parallelization in CThreeCenterElectronRepulsionIntegralsDriver class.
87068510 2018-08-16  - Adding universal Coulomb fitting basis set for def2-XXX family of basis sets.
a7b02162 2018-08-16  - Adding CGtoPairsContainer class for storing vector of CGtoPairsBlock objects.
501f8528 2018-08-15  - Adding CGtoPairsBlock class for storing GTO pairs information.
4aa2ed4f 2018-08-12  - Adding epotrecfunc namespace with Obara-Saika recursion functions for electronic potential integrals.
2502d59d 2018-08-10  - Save work on electronic potential integrals.
59a30d59 2018-08-09  - Saving work on electronic potential integrals.
e3ccecab 2018-08-09  - Adding CElectronicPotentialMatrix class for storing and manipulating electronic potential 1/|r-r'| integrals between contracted GTOs.  - Adding skeleton of CElectronicPotentialIntegralsDriver class for computation of electronic potential integrals.
907c6707 2018-08-09  - Adding missing unit tests for routines in intsfunc namespace.
854654f1 2018-08-08  - Adding remaining unit tests for nuclear potential integrals.  - Fixing higher order Obara-Saika recursion for primitive nuclear potential integrals.
f7edc9c1 2018-08-08  - Adding npotrecfunc namespace with Obara-Saika recursion functions for primitive nuclear potential integrals.  - Fixing nasty bug in first order Boys function evaluation (CBoysFunction class).  - Adding unit tests for nuclear potential integrals.
fb55abd5 2018-08-06  - Adding CNuclearPotentialIntegralsDriver class for evaluation of nuclear potential integrals from arbitrary set of point charges.  - Extending functionality of various classes to support CNuclearPotentialIntegralsDriver class.  - Add new functions to intsfunc namespace.
eac926a3 2018-08-05  - Adding CBoysFunction class with Boys function evaluator.
7dc902bb 2018-08-04  - Adding CNuclearPotential matrix class for storing and manipulating nuclear potential matrix.
7fd7fe79 2018-08-04  - Adding unit tests for kinetic energy integrals.  - Small bug fixes in kinetic energy integrals evaluation code.
ad7f9cd9 2018-08-04  - Adding CKineticEnergyMatrix class for storing kinetic energy matrix data.  - Adding kinrecfunc namespace with Obara-Saika recursion functions for computation of primitive kinetic energy integrals.  - Adding CKineticEnergyIntegralsDriver class for computation of kinetic energy integrals.  - Adding various support functions required by CKineticEnergyIntegralsDriver class.
8bacf88b 2018-08-02  - Adding CThreeIndexes class for storing and manipulating with triple of indexes.
392a3ef5 2018-08-02  - Adding sparse matrix memory storage optimization to CSparseMatrix class.
a61f46dd 2018-08-02  - Fixed bug in (f|s) overlap integrals computation.  - Added set of unit test for overlap integrals (x|y) x,y=0..4.
ec18deba 2018-08-01  - Adding various functions for processing raw one-electron integrals.  - Fixed memory bug in CSparseMatrix class.  - Modified data storage growth mechanics in CSparseMatrix.  - Finalized COverlapDriver class.
df30eed0 2018-07-30  - Saving work on integrals distribution code.
00c44f63 2018-07-30  - Adding vectorized versions of contraction and Cartesian to Spherical transformation routines for one-electron integrals.  - Enabling these steps in computation of overlap integrals.
8bd65001 2018-07-29  - Adding missing autrogenerated functions for computation of primitive overlap integrals.
13b72660 2018-07-28  - Restructured primitive overlap integrals computation code.  - Adding alias to vector of two indexes objects.  - Adding various support functions required for Obara-Saika recursion schemes.
7d20631b 2018-07-26  - Adding batch of autogenerated code for overlap integrals.  - Adding CTwoIndexes class for storing pair of indexes.
ba8d7d37 2018-07-24  - Adding experimental autogenerated code for overlap integrals, which modernizes GPUnCH code for more effective vectorization.
16ec425a 2018-07-23  - Removing GPUnCH style functions from intsfunc namespace.  - Adding Google test cases for new subroutines in intsfunc namespace.
c6822425 2018-07-23  - Adding VeloxChem tailored intsfunc subroutines.
4090681f 2018-07-23  -  Updated  distances() function naming convention to conform to VeloxChem coding standards.
97f295ac 2018-07-23  - Adding intsfunc namespace with generic functions used in various Obara-Saika recursion schemes.
5851ecbe 2018-07-22  - Extending functionality of CGtoContainer and CGtoBlock classes.  - Adding skeleton of one-electron evaluation driver based on adapted GPUnCH code.
335938cf 2018-07-22  - Adding COverlapIntegralsDriver class for computation of overlap integrals.
c7946745 2018-07-22  - Adding COverlapMatrix matrix class for storing generic overlap matrix in sparse format.
d6ca993c 2018-07-21  - Adding last three units tests for functions in gtorec namespace.
4d28cc10 2018-07-21  - Fixed bugs in primitive GTOs recursion scheme for GGA and MGGA.  - Adding unit tests for  functions in gtorec namespace.
2405cc83 2018-07-17  - Generalize MPI handling in grid driver class testing.
87524b83 2018-07-17  - Changed communicator type to make execution possible with ENABLE_MPI=1.
8571b457 2018-07-17  - Relax thresholds in numerical integration testing.
36d77380 2018-07-17  - Adding test case for CGridDriver class.  - Fixing atomic weights computation.
c6a9b92c 2018-07-17  - Revert last change in path definition.
a7d69b37 2018-07-17  - Small fix for path.
b1094d51 2018-07-16  - Adding (aug)-cc-pVXZ (X=D,T) basis sets. Basis data generated by Xin Li from EMSL basis set library.
909289ee 2018-07-16  - Extended functionality of CSparseVector class.
3325ccde 2018-07-10 - Adding CDenseMatrix class for storing dense matrix. - Adding CSparseVector class for storing sparse vector. - Extending functionality of CSparseMatrix class.
42ecfb70 2018-07-09  - Adding CSparseMatrix class for storing of sparse matrices.
fd5d4cac 2018-07-06  - Adding  CSparseMatrix class for storing sparse matrix data.  - Adding new functions for integer numbers to mathfunc namespace.
26eda5fc 2018-07-05 -  Added Cartesian to spherical transformation routine to genfunc namespace. -  Updated GTO values evaluation in CDensityGridDriver class. - Changed ordering for l=1 spherical momentum from px, py, pz to p_-1, p_0, p_1.
ddbbd29b 2018-07-04  - Adding genfunc namespace with generic functions operating on GTOs.  - Extending functionality of CGtoContainer class.
243c57f7 2018-07-04  - Adding Makefiel setup for OSX (MAcBook with OpenMPI/Intel 18.0).  - Minor formatting changes to keep code in consistent style.
eb6c9601 2018-07-03 Merge branch 'master' of
043f1d6c 2018-07-03  - Adding gtorec namespace with recursive GTO values computation routines.
39c16f5e 2018-06-29 input/output classes in python
4a9b6b22 2018-06-28 updated makefile with GPU and PYTHON options
005894d0 2018-06-28 updated MPI initialization and error handling
a801a39e 2018-06-25 updated gpu detection output
c62a1ee7 2018-06-23 updated gitlab yaml file and unittest config file
bbf973ff 2018-06-22 added one small test
16a8f442 2018-06-22 GPU detection via CUDA
9144a3c4 2018-06-22 simd compiles with GNU & MPICH
1df58ef5 2018-05-26  - Removing CMM model from main branch.
32ccb1fc 2018-05-25  - Minor extension of CCMMParameters class functionality.
dd520da9 2018-05-24  - Adding CCMMParamReader class for reading CMM force field parameters.  - Adding CMM-FF-JENSEN force field file for Au and Ag.
b93ac540 2018-05-24  - Add CCMMParameters class for storing CMM model parameters for chemical element.  - Introducing path to force fields library as general jobs execution environment variable.  - Adding enum class cmmtyp with definitions of all allowed types of CMM model.
4588f6a3 2018-05-22  - Adding support for property type jobs.  - Adding CPropertyPlasmon class for handling of classical CMM plasmon computation job.
0e171988 2018-05-21  - Adding CSphericalMomentum class storing information about spherical angular momentum.  - Generalize grid weights screening in CGridDriver class (thanks to Xin Li).
b6421a3e 2018-05-20  - Adding enum class matorder with definitions of matrix storage order.  - Adding alias for std:vector of CMemBlock and CMemBlock2D classes.  - Extending CGtoContainer and CGtoBlock classes.
a8cf2127 2018-05-07  - Adding COMPTasks class for storing information about tasks distribution for linear jobs list.  - Adding xcfun enumerate class with definitions of various types of exchange-correlation functionals.  - Adding CDensityGridDriver class for computation of electron density on molecular grid.
cdf5c344 2018-05-07  - Adding CGtoBlock class for storing information about GTOs of specific angular momentum.  - Adding CGtoContainer class for storing information about vector of GTO block objects.
6ced6937 2018-04-30  - Adding angmom namespace with generic angular momentum functions.  - Adding CAtonBasis class for storing atom basis data.  - Adding CBasisFunction class for storing basis function data.  - Adding CMolecularBasis class for storing molecular basis data.  - Adding CBasisReader class for parsing @basis control group and reading basis set from basis set library.
34d8b7eb 2018-04-29  - Updating pack and pick methods for CMemBlock class.
3bc7bcd6 2018-04-28  - Alternative implementation of pack method in CMemBlock class.
185fa075 2018-04-28  - Small fix to gather method in CMemBlock2D class.
878f337c 2018-04-27  - Small updates.
b9bd4730 2018-04-25  - Adding grid points screening and removing old grid generation scheme for CPU.
96fd6b10 2018-04-25  - Adding task based grid generation for CPU.
0621a382 2018-04-25  - Adding using more advanced memory management for ssf partitioning.
ca73bb80 2018-04-25  - Adding screening scheme into SSF partitioning function.  - Extending functionality CMolecule class.
38a3d891 2018-04-25  - Applying new code style.
f08eca0a 2018-04-24  - Adding partfunc namespace with molecular grid partitioning functions.  - Adding CMolecularGrid class for handling of molecular grid.
e3a92db3 2018-04-24  - Adding CLog3Quadrature class for handling Log3 (M4T2) radial quadrature generation.  - Adding functions to mathfunc namespace.
e26a578f 2018-04-23  - Adding CLebedevLaikovQuadrature class for handling generation of angulat Lebedev-Laikov quadrature.
fe890817 2018-04-23  - Adding skeleton of CGridDriver class handling grid generation.  - Adding enum class execmode with execution modes.  - Updating jobs manager to handle different execution modes: cpu or cpu/gpu.
5a335593 2018-04-22  - Adding units namespace with units conversion factors.  - Adding CMolecule class storing and manipulating single molecule geometry and properties.  - Adding CMolXYZReader class for reading @molxyz control group.
6a1cf716 2018-04-18  - Adding CChemicalElement class for managing data about chemical elements properties.
d6bf08d2 2018-04-18  - Extending functionality of CMemBlock and CMemBlock2D classes.  -  Fixing small typo in mathfunc namespace.
59e644b2 2018-04-17  - Adding missing header.
67449e89 2018-04-17  - Adding mem namespace with memory handling functions.  - Adding CMemBlock class for handling contiguous memory block.  - Adding CMemBlock2D class for handling contiguous memory block, which exposed to user as aligned data chunks.  - Adding mathconst namespace with definitions of common math constants.  - Adding mathfunc namespace with generic math functions.
e1c3b9ed 2018-04-15  - Adding CBaseJob class, which provides generic description of single computational task.  - Adding CJobsManager class for handling execution of various jobs.  - Adding COptimizationGeometry class for managing geometry optimization of single molecule.  - Adding CSinglePointEnergy class for managing single point energy computation for single molecule.  - Adding enum class job with definition of key identifiers for derrived job classes.  - Adding CJobsReader class for reading @jobs control group from input data.  - Adding CEnvironmentReader class for reading @progenv control control group from input data.  - Adding CCommandLineReader class for reading command line parameters for command line prompt.
6bba6ef7 2018-04-13  - Adding fstr namespace with string formatting functions.  - Adding CControlGroup class for storing and manipulating control group data.  - Adding CInputData class for storing and manipulating input data.  - Adding CInputLine class for storing and manipulating input line data.  - Adding CInputStream class for handling input from text file.  - Adding COutputLine class for storing and manipulating output line data.  - Adding COutputStream class for handling output to text file.  - Adding CSystemClock class for storing and manipulating time data.
4b72108e 2018-04-12  - Fixing unit tests suite compilation with(out) MPI.
48f8f148 2018-04-12  - Adjust MPI handling during compilation.
ebf96c1b 2018-04-12  - Initializing Velox Chem MP project.