Change logΒΆ

897973d 2020-02-18 Fix compiler warning
0582d6e 2020-02-18 Remove unused variable
9a1bf0f 2020-02-18 Added installation instruction on Arm
2964dfb 2020-02-18 Checks cray-libsci in config/generate_setup.py
b386f4a 2020-02-14 Updated default vlx script
dd16ab5 2020-02-14 Include python minor version in vlx script
e8fd64e 2020-02-12 Merge branch 'mainfix' into 'master'
b662ec2 2020-02-12 Remove package level import of main function
ceb13ee 2020-02-11 Merge branch 'unittests' into 'master'
fd968d5 2020-02-11 Restore testfile with conditional execution (>=3.7)
1571772 2020-02-11 Updated installation instructions
60dd550 2020-02-11 Remove testfile requiring Python 3.7
42277e5 2020-02-10 Revert "Minor update in installation instructions"
12fd9e2 2020-02-10 fix test
ff1ca63 2020-02-10 Unit tests for input parser
46b0e58 2020-02-09 Minor update in installation instructions
aa5b460 2020-02-09 Added build instructions for CPPE
d1495c7 2020-02-08 Makefile.setup: python minor version explicit
a8e9e26 2020-02-08 Further updated installation instructions
dc6414f 2020-02-08 Updated installation instructions
21c1ea6 2020-02-08 Updated descriptive text for linear response input files
77e71ac 2020-02-08 Added PE example input
3ed3b47 2020-02-08 Updated mocks/veloxchemlib.py
3e2ce56 2020-01-28 Merge branch 'c6solver' into 'master'
2c08719 2020-01-28 Merge branch 'master' into c6solver
9993622 2020-01-15 pytest added, further polishing
6774537 2019-12-21 - Updating XCode folder ignore definition.
7b6381a 2019-12-17  - Small documentation polish.
b7f7099 2019-12-11 heavy polishing
ce1e39e 2019-12-10 Added read_dalton input option for cubes in visualization
e42b35c 2019-12-09  - Adding VeloxChem to/from Dalton AO matrices transformation subroutines.
0a4c292 2019-12-06 fixed integral calculation
a7b0ea0 2019-12-05 calculate c6 value
ec2f54c 2019-12-04 Minor update in python tests
d6b905b 2019-12-04 Disabled cuda detection in generate_setup.py
3e0838b 2019-12-04 c6solver1.0 added
1560ba0 2019-12-03 Updated generate_setup.py
54e1ce1 2019-11-30 Added flush in mp2 output
9351002 2019-11-29 Updated mp2driver
766ac0a 2019-11-26 Updated exciton model output
4e97f17 2019-11-25 Enabled charged monomers in exciton model
412e153 2019-11-25 Added response_functions key to rsp_property
b811df0 2019-11-25 lrsolver returs solution vectors
dab824b 2019-11-25 Minor cleanup in moldata and orbdata
86a47f4 2019-11-24 Minor cleanup in python code
dde2bdf 2019-11-24 scfdriver: skip_iter depends only on e_grad
984ebe4 2019-11-24 Updated gitigore
acacacf 2019-11-24 Checks restricted flag in scf checkpoint file
112a139 2019-11-18 Minor cleanup in moldata
2676e11 2019-11-18 Renamed python test for initial guess
ac4bf49 2019-11-18 Cleanup in SADGuessDriver
e415b60 2019-11-18 Added unit test for occupation numbers in SAD guess
3097033 2019-11-18 Adjusted hydrogen parameter in initial guess
edfaefd 2019-11-16 Removed tabs
4a6676b 2019-11-15 Updated SAD guess unit test
002f290 2019-11-15 Improved SAD guess for charged molecule
dbc97cb 2019-11-15 Updated exciton model output
e2f953e 2019-11-14  - Adding grid spatial extent computation function.
f79b2ea 2019-11-12 Updated docstrings in lrmatvecdriver and rspproperty
f2b06da 2019-11-12 Reorganized docstrings for Python classes
f1539c3 2019-11-12 Updated docstrings
948e9eb 2019-11-11 More cleanup in python code
f83b16e 2019-11-11 Updated gitignore
bb75cc1 2019-11-11 Removed TDASigmaVectorDriver from C++ layer
f6ee054 2019-11-11 Cleaned up main.py; removed adconedriver.py
ec4d737 2019-11-11 Added reduce_sum for NuclearPotentialMatrix
70f6fef 2019-11-10 Parallelized 1e nuclear potential integral
5665aea 2019-11-10 Minor update in pulse test
ea9cbc3 2019-11-10 Reorganized response tests
369174f 2019-11-09 No h5 files after python tests
1532d14 2019-11-09 Added diis_thresh option in input
e1d34d6 2019-11-08 Updated errorhandler
3fd1121 2019-11-08 Adding pulsed response example/small documentation on webpage
a53699b 2019-11-07  - Adding grid points based screening for LDA integration.
8a5b8fd 2019-11-07  - Adding screening pattern generation for GTO values on grid.
4465536 2019-11-07 - Add shell pair screening function to LDA integrator.
36ca5ac 2019-11-07  - Removed overlap matrix dependence from DFT code, since it does not work as good criteria for screening.
7925edc 2019-11-07 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
9799720 2019-11-07 Added slda tests
400e591 2019-11-07  - Adding shell pairs screening to LDA integration of Kohn-Sham matrix.
553e931 2019-11-07 Updated yaml file
7018a6b 2019-11-07 Added overlap matrix in exciton driver
9e77cb7 2019-11-07 Updated name in unit test
cf25c83 2019-11-07  - Fixed typo.
7d83142 2019-11-07  - Updating Kohn-Sham matrix integrator interface.
ecb1cfd 2019-11-07  - Add energy computation into LDA integration scheme for Kohn-Sham matrix.
9242d67 2019-11-07  - Fixed values distribution in new integration scheme for LDA.
5d788f8 2019-11-07  - Adding non-screened version of new integration scheme for LDA case.
b7ea7d6 2019-11-05 Updated variable names in RPA tests
4071ed3 2019-11-05  - Use local storage for grid data.
77e6132 2019-10-30  - Disable NUMA implementation.
de40e46 2019-10-30 Cleanup in response code
2b9a8fb 2019-10-30  - Adding NUMA aware constructor to CAOFockMatrix class.
2f498cf 2019-10-29 Updated python tests for SCF and response
c68e71a 2019-10-29 Updated split communicator for response
4a321eb 2019-10-29 Moved use_split_comm to method_dict
1ef15c6 2019-10-29 Response inherits qq_type and eri_thresh from SCF
383dafd 2019-10-28 Updated split communicator for SCF
20c7bfc 2019-10-28 Minor update in documentation
cf6e074 2019-10-28 Minor update in docstrings in pulsedrsp.py
82634ff 2019-10-28 Temporarily disabled triplet in TDA/RPA
dc7f287 2019-10-28 TDA writes checkpoint after convergence
7d8f2e7 2019-10-28 Minor update in exciton model output
6ae90f3 2019-10-25 Fixed exciton model
806edfa 2019-10-25 Use Hartree-Fock in the first step of L2-DIIS
b7ef6ae 2019-10-24  - Small output polish.
ef1c2ec 2019-10-24  - Fixec GGA bug.
9619081 2019-10-23  - Adding alternative LDA and GGA contribution evaluation code for perturbed Kohn-Sham matrices.
814e09e 2019-10-22 update conda info
f97c9f2 2019-10-22 git log in docs
b39aa15 2019-10-21  - Small changes to CXCIntegrator class.
ea884fc 2019-10-21 Minor update in scfdriver
a5728b1 2019-10-21 Added ERI/DFT/PE timing in RPA
5a5ffcc 2019-10-21 Minor update in scfdriver
7651085 2019-10-21  - Another update for CXCIntegrator class for GGA case.
e0b12fe 2019-10-21  - Exercise in futility...
6a914b8 2019-10-21 Updated installation notes
96a4331 2019-10-21 Updating pulsed response plotting functionality
93920d5 2019-10-21  - Removed old integrator code for Kohn-Sham matrices.
ce86abc 2019-10-20 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
3924eaf 2019-10-20 Minor update in excitondriver
91b1b64 2019-10-20 Minor update in pulsedrsp
b7aeea5 2019-10-20 Fixed split communicator for response
ebc48fd 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
affc849 2019-10-20 Added potential file in response checkpoint
6c84ade 2019-10-20  - Adding new implementation for GGA contribution to Kohn-Sham matrix integration code.
d5c58c4 2019-10-20 Fixed polembed for very few sites
8f96152 2019-10-20 Fixed split communicator for scf
cc89bd7 2019-10-20  - Removing old code from CDensityGridDriver class.
f624a2b 2019-10-20  - Updating density grid computation scheme for GGA case.
c172d45 2019-10-19  - Another implementation of exchange-correlation functional integration for LDA case.
1b519d0 2019-10-19  - Adding experimental implementation of density grid computation for LDA case.
e1da3cb 2019-10-18 Temporarily disabled split communicators
fda125e 2019-10-17 Updated setup files in config folder
05cbda5 2019-10-17  - Updated density grid computation schem with mixed density values generation scheme.
e2776bb 2019-10-16 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
56b1a85 2019-10-16  - Adding density grid formation using matrix x matrix multiplication scheme.
e48b72d 2019-10-16 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
27b1a97 2019-10-16 convert response function to polarizability
3402957 2019-10-16  - Move GTOs values computations into gtorec namespace.
b2929b3 2019-10-15 Prints nulcear repulsion energy before starting scf
a906648 2019-10-15 Prints number of openmp threads
0d63d54 2019-10-15 Fixed problem where zero padding that could shift the amplitudes of the pulse to the right
c484bd4 2019-10-14  - Removing debug info and enabling new integrator for LDA
5f78480 2019-10-13  - Fixed positioning bug in GTOs grid matrix.
d108771 2019-10-13  - Adding testing code.
c52c46e 2019-10-12  - Fixed reduction clause in omp region.
c186c40 2019-10-12  - Small bug fix.
cb11833 2019-10-12  - Adding XC energy and number of electrons computations within new integration scheme.
e7dd267 2019-10-12 Updated timing in scf
e4a1a13 2019-10-12 Use Hartree-Fock in the first step of L2-DIIS
22768ce 2019-10-10 Split communicators on 8 or more nodes
d3b9eb5 2019-10-10  - Adding last step in computation of Kohn-Sham matrix at LDA level.
cfc0ffa 2019-10-10  - Adding scaled GTOs matrix computation for spin-restricted LDA case.
85e9b77 2019-10-10  - Adding GTOs matrix computation for LDA case.
5242c1b 2019-10-09  - Updating printing of timing in scf driver.
49da3f0 2019-10-09  - Removed memory leak from XC integration for zero order Kohn-Sham matrix.
6e93f68 2019-10-09  - Adding templated methods to CCudaDevices class for managing data transactions between host and devices.
84c9a98 2019-10-08 Minor change in cuda device printout
77cb830 2019-10-08 Bring back user's include dir in generate_setup.py
99965d9 2019-10-08 Updated unit_tests/Makefile
7ecbbc9 2019-10-08 Disable GPU if compute capability is below 3
81b19cf 2019-10-08 Disable cuda if cuda version is below 6
2932a16 2019-10-08 Renamed crsp.py to cppsolver.py
3a51ab2 2019-10-08 Renamed frequency variables for clarity and limited h5 output to zero-padded data only
91e042a 2019-10-05  - Restructuring CUDA interface.
95fe98d 2019-10-04 Parallelized compute_induction_operator in PE
175f013 2019-10-04 Updated setup.py with number of cores
4a4072d 2019-10-04 Fixed normalization factor for half-sized vectors
0d18bc0 2019-10-04 Write checkpoint after scf
ce8a296 2019-10-04 Minor update in docstring
b6ef012 2019-10-04 Updated docstrings and mocks
c031f6e 2019-10-04 Updated complex response printout
c4e5c02 2019-10-04 Checkpoint interval: at least 15 minutes
267e0ed 2019-10-03 Updated input keywords for complex response
7a97279 2019-10-03 Updated complex response for imaginary operators
55bebcc 2019-10-03 Merge remote-tracking branch 'origin/imaginary_operators' into test_cpp_cd
75116f0 2019-10-03 implemented imaginary operators
e60e5d7 2019-10-03 Updated output from complex response
2066292 2019-10-03 Added CircularDichroismSpectrum
005b47f 2019-10-03 Added barrier in error handler
187cde3 2019-10-03 Cleanup in response property and driver
63cadb4 2019-10-03 Minor fix in linear absorption cross-section
68bfbf7 2019-10-03 Added LinearAbsorptionCrossSection
b6235c8 2019-10-02 Fixed name error
e3cafa7 2019-10-02 Import PolEmbed when necessary
c8a425c 2019-10-02 Updated printout for PE calculation
7db0e85 2019-10-02 Fixed clang warning
72e81d9 2019-10-02 pulsedrsp: file I/O on master node only
937a728 2019-10-02 setup.py checks OMP_NUM_THREADS for parallel build
a3a86f2 2019-10-02 Updated checkpoint file for exciton model
b62b5ed 2019-10-02 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
39d0d53 2019-10-02 Enabled restart for exciton model
314c1dd 2019-10-01  - Adding integer array copy to device.
25710cf 2019-10-01 Merge remote-tracking branch 'origin/master' into xin_pe
ed88852 2019-10-01 Minor cleanup in tdaexcidriver
705eead 2019-10-01 Cleanup in response code
970cfea 2019-10-01 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
9e413bb 2019-10-01 Added missing zero padded amplitude data to hdf5 file
1e6ed6a 2019-09-30 Enabled PE in CPP
bec9fc9 2019-09-30  - No. screening code.
9359599 2019-09-30 Enabled PE in conventional LR
8f6d192 2019-09-30 Enabled PE in RPA
62acf19 2019-09-30 Updated PE TDA test
e94f0f8 2019-09-30 Enabled PE in tdaexcidriver
0cbb112 2019-09-30 Added PE communicator for ground state
d89cfdc 2019-09-30 Enable pulsed response test to run from VC root folder
22fe059 2019-09-29 Merge branch 'pulsed_rsp'
b0d9aa1 2019-09-29 Stylistic corrections and removal of unused imports
6707c66 2019-09-29 Merge branch 'master' into pulsed_rsp
32e57d8 2019-09-29 Merge branch 'pulsed_rsp' of gitlab.com:rinkevic/VeloxChemMP into pulsed_rsp
5d70cda 2019-09-29 Added comparison values to unit test, added/corrected comments in pulsedrsp.py
1c2f733 2019-09-29  - Adding computation of (00||00)^(m) integrals to all primitive integrals up to (dd||dd) integrals.
c30dfcb 2019-09-29  - Adding higher order kernel for ERI integrals.
a7ad2cf 2019-09-29  - Adding auxilary integrals computation for (SS|SP) and (SP|SS) kernels.
b5afeea 2019-09-29 Parallelized compute_electric_field_value
a291498 2019-09-28  - Rescale Boys function with overlap factors in kernel for (SS||SS)^(m) integrals.
31a75cb 2019-09-28 - Adding downward into kernel for computation of (SS||SS)^(m) integrals.
e37bed0 2019-09-28  - Fixing several typos in kernel of (SS||SS)^(m) integrals.
6159a45 2019-09-28  - Adding kernel for computation of (SS|SS)^(m) integrals.
9c5f48b 2019-09-28 Added PE code on top of master branch
cb8659f 2019-09-27  - Adding distances R(WQ) = W - Q computation kernel.
f52c442 2019-09-27  - Fixed typo in CUDA kernel.
09a1bce 2019-09-27  - Adding distances R(WP) = W - P kernel.
17db1ac 2019-09-27  - Fixed another typo.
219fe7c 2019-09-26  - Adding synchronization after each pass  over bra primitive pairs.
2fc042b 2019-09-26 Added lto flag
a58681e 2019-09-26  - Fixing typos in coordinates W kernel.
f5f77db 2019-09-26  - Adding combined coordinates W computation kernel.
8307a61 2019-09-26  - Updating CUDA kernels scheduling to one GPU one OpenMP thread mapping.
59b9811 2019-09-25  - Small correction to Obara-Saika integrals code.
2a65b1f 2019-09-25 allow conda-style gnu compiler
ce42de0 2019-09-25  - Fixed various typos in CUDA kernel for Obara-Saika factors.
627cc34 2019-09-25  - Adding CUDA kernel for computation of Obara-Saika factors for electron repulsion integrals.
2f8b1f1 2019-09-25  - Remove more dead wood.
2e2886e 2019-09-25  - Forgot to remove dead wood.
2b82327 2019-09-25  - Adding R(PQ) computation CUDA kernel.
7c22fbb 2019-09-25  - Restructured CUDA kernel definition to avoid using CUDA header files.
ce31bfb 2019-09-25  - Fixed some typos.
fff3a6a 2019-09-25  - Adding CUDA kernel for R(PQ) = P - Q.
dffc0f3 2019-09-24  - Adding skeleton of. generic framework for  CUDA functions.
566229a 2019-09-24 Minor cleanup in response solvers
61fc115 2019-09-24 Update nonlinear flag in crsp
e78a097 2019-09-24 Minor fixes and cleanup in response solvers
63c0de9 2019-09-23 Merge remote-tracking branch 'origin/master' into cpp_halfsized_trials
3bc166d 2019-09-23 Add LICENSE
720d7cf 2019-09-23 Delete LICENSE
fa1cfc1 2019-09-23 calculating s2 components on the fly
0e042a6 2019-09-23  - Enable multiple OMP threads submission of GPU  workloads.
7ab73f4 2019-09-23  - Adding screened primitive factors on ket side copying to device memory.
0686da9 2019-09-22  - Adding primitive pair factors export to device memory.
c32287e 2019-09-21  - Adding screening scheme for GPUs driven ERI code.
a333cf5 2019-09-21  - Expanding functionality of CCudaDevices class.
16f23cd 2019-09-21  - Adding device side allocation of primitives data.
009ab24 2019-09-21  - Adding integrals processing on GPUs from different threads.
84adec1 2019-09-21  - Fixing typos in device copy code.
61b7cee 2019-09-21  - Adding memory management routines for CUDA code.
eec6dc2 2019-09-20 half-sized trial changes completed
9feb5fb 2019-09-20 Minor update in lrsolver.py and lreigensolver.py
27e3699 2019-09-20 Enabled restart for lrsolver.py and lreigensolver.py
1d2c2e2 2019-09-20 Removed s2b from lrsolver.py and lreigensolver.py
358161a 2019-09-20 Merge branch 'master' into pulsed_rsp
be1e40f 2019-09-20 Merge branch 'master' into pulsed_rsp
efdbf8b 2019-09-20 Use np.linalg.multi_dot
6524482 2019-09-20 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
bf69c1d 2019-09-20 Reduced size of initial guess, preconditioner and residuals in lrsolver.py and lreigensolver.py
33249b4 2019-09-19 Reduced size of trial vectors in lreigensolver.py
e171b04 2019-09-19 Reduced size of trial vectors in lrsolver.py
a7d9d0c 2019-09-18 first working version with half-sized vectors
e75d445 2019-09-18  - One more fix to setDevice.
63a0e93 2019-09-18  -  FInal fix to header definition.
1f4371b 2019-09-18  - One more typo.
e9c8b36 2019-09-18  - Another typo fix.
abeb0cb 2019-09-18  - Forgot to add cuda files.
d8cad2e 2019-09-18  - Restructure. device  setup code.
085e35f 2019-09-18  - More fixes.
fd3378a 2019-09-18 - Fixed. typo in CUDA code.
6738505 2019-09-18  - Adding CUDA device setup for each thread.
bd4664f 2019-09-18 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
5a2c0e0 2019-09-18 Updated fock build in lrmatvecdriver.py
2b92470 2019-09-18 Updated s2n_half_size in lrmatvecdriver.py
845bf76 2019-09-18 Updated e2n_half_size in lrmatvecdriver.py
5215c10 2019-09-18 allow setup.py test
12ce833 2019-09-17 Prepare lreigensolver.py for reducing size of trial vectors
efd6baa 2019-09-17 Prepare lrsolver.py for reducing size of trial vectors
9a0a365 2019-09-17 added discard-function and changed orthogonalization
d3c1dec 2019-09-17 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
63d51ec 2019-09-17 Temporarily disabled restart for crsp
9fee7ac 2019-09-17  - Adding partitioning of GTOs pairs for GPU code.
4d87a89 2019-09-17 Minor update for crsp in nonlinear case
aacb3ac 2019-09-17 Make preparation for reducing size of trial vectors in crsp.py
d745d32 2019-09-17 Added wrapper for exposing ElectronRepulsionIntegralsDriver.compute
a5f2704 2019-09-17  - Adding basic infrastructure in ERI diver class for using GPUs.
157d962 2019-09-16 parallelbuild
3879aad 2019-09-16 Explicit python3 invoking pytest
ef4c884 2019-09-16 fix missing pybind11 include files
e9c9e6c 2019-09-16 declare stdout for subprocess
c64077d 2019-09-16 open with encoding
dcdd54c 2019-09-16 Moved pulsed response plotting script to utils folder
c6c5db4 2019-09-16 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
3164d04 2019-09-16 Merge remote-tracking branch 'origin/cppsolver'; Fixed merge conflict
183cb6c 2019-09-16  - Adding NVIDIA implementation of Boys function as an device level function.
4aaf0dc 2019-09-16  - More elegant handling of screening in CDensityGrid class.
b9c89ee 2019-09-16 Updated globalMemoryOfDevices in CudaDevices
e5de7c9 2019-09-16 Updated yaml file with googletest path
d63bf92 2019-09-16 Updated unit_tests/Makefile
5c81371 2019-09-16 Updated makefile for gpu
96da989 2019-09-16 Updated makefile for gpu
2336780 2019-09-16 Minor update in generate_setup.py
1be694f 2019-09-16 Updated yaml file
cb78edf 2019-09-16 Updated yaml file
b5d2ee2 2019-09-16 Updated yaml file
3033b39 2019-09-16 Update generate_setup.py for cuda
48379ad 2019-09-16 Update generate_setup.py for cuda
b2e0159 2019-09-16 Update yaml file
c49baef 2019-09-16 Updated yaml file
876158e 2019-09-16 Updated yaml file
b0e8bfe 2019-09-15 Enabled multi-communicators for Fock/Fxc in linear response
43d0d15 2019-09-15 Enabled multi-communicators for Fock/Fxc in TDA
bc9f832 2019-09-14 Updated PRT parameter descriptions and one name
6b97e99 2019-09-14 Merge branch 'master' into pulsed_rsp
37c9b92 2019-09-14 Merge branch 'pulsed_rsp' of gitlab.com:rinkevic/VeloxChemMP into pulsed_rsp
0ac58bf 2019-09-14 Introduced PRT input reading, hd5 and ASCII output files
90053e4 2019-09-14 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
2c92073 2019-09-14 Added load balancing for subcommunicators in scfdriver
2b62481 2019-09-14 Enabled multi-communicators for Fock/Vxc in scfdriver
fe8c02d 2019-09-12  - Fixing exposition of CUDA devices to Python layer.
4fc785a 2019-09-12  - Adding C++ files handling to gpu directory.
6248b59 2019-09-12  - Adding CCudaDevices class for storing information about Cuda devices.
c3f0ecb 2019-09-11 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
79ac564 2019-09-11 Fixed h5py warning
59e6085 2019-09-11 Updated installation documentation
9f379a5 2019-09-11 Checkpoint file is named after output file name (if available)
1c91909 2019-09-11 Added checkpoint file for complex response
c5fcd32 2019-09-11 Broadcast DFT ground state density before starting response calculation
4cb63ef 2019-09-10 Merge branch 'master' into pulsed_rsp
444966e 2019-09-09  - Adding MPI barrier for correct collection of single real number.
e044107 2019-09-09  - Adding printing of timing in scf driver.
d3f7d0c 2019-09-09  - Adding printing of timing in scf driver.
27e4cde 2019-09-09  - Adding timing for scf code.
d9db900 2019-09-09 Minor update in generate_setup.py
994204e 2019-09-09 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
843baa8 2019-09-09 Pybind11 is now a python dependency
05f31c6 2019-09-09  - Adding reduce sum function for single real number.  - Fixing wrong summation of electrons and XC energy in Kohn-Sham matrix.
5673937 2019-09-09 Documentation: renamed source to Reference Guide
1f4b692 2019-09-09 Updated python tests for running in parallel
324c696 2019-09-08 Added python test for exciton model with DFT
b2c5905 2019-09-08 Enabled DFT in exciton model
54bed9c 2019-09-08 Prints damping parameter in complex response solver
1099057 2019-09-08 Added python test for RPA with DFT
57657d8 2019-09-08 Clean up in response code
22a3cea 2019-09-07 xcfun sets dft to true only when dft is not in input
d3a0d99 2019-09-07 TDA runs with DFT in parallel
b607efd 2019-09-06 Added DFT information in response solver printout
0f40f91 2019-09-06 Cleaned up crsp.py for DFT
fb7a4c9 2019-09-06 Formatting and minor update in python response code
83f37fd 2019-09-06 Fixed merge conflict; Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
24f00cc 2019-09-06 Use symmetric/antisymmetric trial vectors in LR eigensolver
294fd30 2019-09-06  - Adding support for DFT in linear real and complex solvers, and RPA eigenvalues solver.
6ef8637 2019-09-06  - It is Python, not C++.
271a6d8 2019-09-06  - Adding mock up of dft interface to linear response driver.
b70827f 2019-09-05 Added python test for DFT TDA
a4edd1f 2019-09-05 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
b71a896 2019-09-05  - Adding fix for generic mixed GGA functional with nonvanishing zeta_c derivatives.
9f8bcfa 2019-09-05  - Fix for legacy integrator structure.
6007441 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.
58c2ff4 2019-09-05 Use symmetric/antisymmetric trial vectors in LR solver
d7a8651 2019-09-04  - Small fix to screening scheme.
871abe2 2019-09-04  - Adding screening on density gradient norm for grid points.
e6814e8 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.
3eb9f83 2019-09-03  - Small adjustment of raw grid formatting.
5281870 2019-09-03  - Small fix to raw grid reader from text file.
783eca8 2019-09-03  - Adding support for molecular grid reading from text file.
c4125f6 2019-09-03  - Adding debbuging methods to CMolecularGrid class.
9aa1fa6 2019-09-02 - Adding function for raw quad file reading.
5a43997 2019-08-31 Minor formatting and cleanup
d6ef599 2019-08-31 Fixed linear dependency in tdaexcidriver.py
044fcc2 2019-08-30 Use T for simple transpose of numpy array
4c8ce19a 2019-08-30 Update module name in setup.py
db80147 2019-08-29 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
c533c19 2019-08-29 Updated docs/Makefile
0f6b830 2019-08-29 add flask route for syncing docs with gitlab
5f738d4 2019-08-28 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
d5a1797 2019-08-28 More fix for single-atom molecule
1548a28 2019-08-28 - Removing exercise in stupidity....
c7432bf 2019-08-28 - Exercise in stupidity.....
7865b9f 2019-08-27 Cosmetic changes in variable names
6447eba 2019-08-27 DFT functional label is included in response checkpoint file
53b503d 2019-08-27 Updated docstrings for dft grid and functional
b5febb0 2019-08-27 Added checkpoint file for LR solver
06c7120 2019-08-27 lrmatvecdriver.py provides read/write methods for response checkpoint file
61b56af 2019-08-27 Updated printout for molecular grid
6bbf0b9 2019-08-27  First fix for GGA case.
305e85e 2019-08-26 Updated printout for conventional integral transformation in mointsdriver
edab07e 2019-08-26 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
4667db6 2019-08-26 Updated conventional integral transformation in mointsdriver
886f897 2019-08-26 Adding fix for LDA functional.
cc002d9 2019-08-26 Updated mp2driver (conventional integral transformation)
5fad3df 2019-08-26 Added MOIntegralsDriver.compute_in_mem
bcf54aa 2019-08-26 Updated rsp_input/method_input in response solvers/drivers
b644c75 2019-08-22 Updated Makefile in docs
e19b744 2019-08-22 Updated mocks in docs
819533d 2019-08-22 Removed VeloxChemMain.py and added vlx
3cc4f41 2019-08-05 Updated molecular constructor for single-atom molecule
a7ce0e8 2019-07-26 Merge branch 'master' into cppsolver
1ba9cb3 2019-07-26 Updated gitlab runner setup
3cee468 2019-07-26 Merge branch 'master' into cppsolver
d1d0435 2019-07-26 introducing nonlinear flag
8deec3b 2019-07-21 Merge remote-tracking branch 'origin/cppsolver'
5c69b21 2019-07-20  - Added support for general restricted Kohn-Sham matrices.
f2634fe 2019-07-20  - Bug fix in exchange-correlation integrator.
b3763e5 2019-07-20  - Minor update of LYP functional.
8fc963b 2019-07-20  - Added second derivatives to LYP functional.
6c6a6eb 2019-07-20  - Fixed function pointers to Becke (1988) functional second derivatives.
3c939d9 2019-07-20  - Adding GGA support for linear response contribution to TD-DFT.
80fe1c6 2019-07-20  - Adding second derivative of Becke functional.
0a1a1a0 2019-07-19  - Rewerting changes to grid screening.
7a95b25 2019-07-19  - Updating screening scheme in linear response integration.
c98d193 2019-07-19  - Updated Vosko-Wilk-Nusair functional (Parameterization 3) to compute second order derrivatives.
15cb778 2019-07-19  - Enable Coulomb contribution in exchange-correlation functional.
626f7ce 2019-07-19  - Adding debug information.
6238dec 2019-07-19  - Add second order contribution to perturbed Fock matrix.
b5837af 2019-07-19  - Experimental LDA implementation of TD-DFT code.
5614ba5 2019-07-19  - Adding more stuff to linear response contribution evaluator.
ed3089d 2019-07-19 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
2627dcd 2019-07-19 Further updated yaml file
ae5dd52 2019-07-19  - Adding first/second derivative computation to exchnage-correlation integrator of response contribution.
7f0f937 2019-07-19 Updated yaml file
7d9964a 2019-07-19  - Fixed bug in density grid screening code.
03d16c4 2019-07-19  - Adding XC integrator to TDA E2X routine.
73430de 2019-07-19  - Fixed typo in TDA driver.
64b4162 2019-07-19  - Updating CXCFunctional class interface.
3429869 2019-07-19  - Adding molecular grid and XC functional to TDA driver.
2b0b601 2019-07-18   - Fixed excitondriver to new Absorption class constructor.
dab81ed 2019-07-18  - Adding method settings to response driver.
437b15d 2019-07-18  - Fixed python export syntax.
ec0003a 2019-07-18  - Adding support for exchange-correlation functional hessian into integrator and functional definitions.
f2cac14 2019-07-18  - Adding CXCHessianGrid class for storing functional hessian data on the grid.
4c05f16 2019-07-17 expand use of 'trials_info' to remove np.any() + finish static/zero damping
fae2e88 2019-07-17 IMPORTANT missing minus sign for complex right-hand sides
e20b677 2019-07-17 Merge branch 'master' into cppsolver
1dda44e 2019-07-17 TDA driver can restart from checkpoint file
1b197c7 2019-07-17 Updates phase of MOs if restart from checkpoint
cc4d950 2019-07-17   Adding fixes for hybrid functionals.
643c4b9 2019-07-17  - Adding hybrid B3LYP, BHandH and BHandHLYP functionals.
d04e187 2019-07-17  - Adding Fock matrix generation for hybrid Kohn-Sham method.
df82ae3 2019-07-17   Fixed XC integrator for general GGA case.
9474229 2019-07-17  - Fixed bug in mixed derrivative definition in CXCGradientGrid class.
4434fbe 2019-07-17  - Adding LYP functional.
b0b14f5 2019-07-16  - Updating Becke exchange functional.
8d77da4 2019-07-16  - One more fix to Becke (1988) functional.
1ab563b 2019-07-16  - Fixed bug in Becke (1988) functional.
45497ba 2019-07-16  - Fixed density grid compression for GGA case.
a83dbe7 2019-07-16  - Adding second part of exchange-correlation gradient.
5356969 2019-07-16  - Adding experimental GGA implementation for Kohn-Sham.
c967205 2019-07-16  - Updating restricted LDA case in CDensityGridDriver class.
94bdf1c 2019-07-16  - Addin post-processing of CDensityGrid data for GGA case.
549c246 2019-07-15  - Extending CDensityGrid class to include density gradient components.
4649fd8 2019-07-15 static calculations with zero damping enabled
83813e1 2019-07-15  - Adding density gradient code to CDensityGrid and CDensityGridDriver classes.
2eae487 2019-07-15  - Adding Becke 88 exchange functional.  - Adding routines for computation of GTO values on grid required by GGA functionals.
2b4fa0d 2019-07-14 Minor update in LR solver and TDA driver
f36bd00 2019-07-14  - Bug fix in Vosko-Wilk-Nusair (Parameterizastion 3) functional.
7b9ae89 2019-07-14  - Adding Vosko-Wilk-Nusair correlation functional (Parameterization 3) and spin-polarized local density functional (only paramagnetic part implemented).
2646ca8 2019-07-14  - Adding support for primitive functional weights is CFunctional class.
ef0baea 2019-07-14  - Bug fix in integrator code.
5e6591b 2019-07-13   - Adding Kohn-Sham density optimization.
8d433de 2019-07-13  - Extend functionality of CAOFockMatrix class.
bee30af 2019-07-13  - Update of python interface for CAOFockMatrix class.
3b05021 2019-07-13  -  Adding support for setting fraction of exact exchange outside constructor  in CAOFockMatrix class.
6aaf191 2019-07-13   - Syntax fix for python export.
cc36f64 2019-07-13  - Alternative form of constructor.
bc71385 2019-07-13  - One more typo.
57ac4cf 2019-07-13  - Corrected typo.
ecb40c5 2019-07-13  - Adding exchange-correlation functional integration code.  - Exposing various DFT code parts to python.
f3157ed 2019-07-11  - Adding CAOKohnShamMatrix class for storing exchange-correlation functional contributions to Fock matrix.
3168336 2019-07-08  - Forgot Makefile for new directory.
b1da0b9 2019-07-08  - Adding spin-polarized Slater functional in vxcfuncs namespace.
ea78e83 2019-07-07  - Adding CXCFunctional and CPrimitiveFunctional classes for handling arbitrary exchange-correlation functionals.
1563f11 2019-07-07  - Forgot to add backbone of XC integrator.
2274cc7 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.
1c48765 2019-07-05 Enforce symmetry on time and frequency ranges
2933179 2019-07-05 Merge branch 'master' into pulsed_rsp
4e9d11f 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.
052448b 2019-07-04  - Saving work on density grid generation.
ca01c65 2019-07-03 Merge branch 'master' into pulsed_rsp
d277f9d 2019-07-03 Merge branch 'master' into pulsed_rsp
35fcb9d 2019-07-03 Removed extra gram-schmidt in crsp and updated operators/components input
810ed33 2019-07-03  - Enabled multiple density matrices handling in CDensityGrid class.  - Saving work on refactoring of CDensityGridDriver class.
08e2153 2019-07-02 Fix duplication of -I option with MATH_INC
a49bc46 2019-07-01 Changed a couple of tabs to spaces
b5fa737 2019-07-01 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
d6309bd 2019-07-01  - Adding CDensityGrid class for storing electron density values on the grid.  - Adding dengrid enumerate for density grid types.
afab65a 2019-07-01 Updated dft input options (xcfun and grid_level)
07571f2 2019-06-29 Merge branch 'master' into pulsed_rsp
c71ca11 2019-06-29 first version of linear prt
06d5d13 2019-06-28 Added dft grid generation in scfdriver
ca2b502 2019-06-28 Formatted code in src/dft
221acaa 2019-06-28 Formatted code in src/python
280cf7a 2019-06-28 Accepts multiple tasks separated by comma; updated cube input
0a2ca2e 2019-06-28 Update timing in crsp
4b511a4 2019-06-28 Updated timing in LR eigensolver
d5c7787 2019-06-28 LR eigensolver saves both b and e2b in checkpoint file
c842906 2019-06-28 Added cube input file in docs/inputs
cd3e5ed 2019-06-28 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
dae3041 2019-06-28 Added sample input files in docs/inputs
9e74831 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.
d5cd9d4 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.
950f647 2019-06-27 Updated python tests
fe77d93 2019-06-27 Trivial update in crsp.setup_trials
b95ce8c 2019-06-27 Added vlx and veloxchem as console_scripts in setup.py; trivial update in scfdriver and lreigensolver
cf974dd 2019-06-27 Added timing and profiling options for LR solver
b81182c 2019-06-27 LR solver: no new trials if converged
53c8c19 2019-06-27 Updated timing in crsp.py
8f19503 2019-06-27 Updated checkpoint read/write and timing in LR eigensolver
d0db6ce 2019-06-26 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
e5623c3 2019-06-26 Added checkpoint file for LR eigensolver
af53956 2019-06-26 Updated print_timing in crsp.py
d689ca1 2019-06-26 Updated LR solver default conv_thresh (1.0e-4) and eri_thresh (1.0e-15)
3f3ffdc 2019-06-26 Updated MolecularOrbitals.match_hdf5
998a641 2019-06-26  - Proper update of mangled Makefile.
29f5fb4 2019-06-26 Update Makefile
2912a37 2019-06-26  - Bring back higher angular momentum two-electron integrals with more optimized vectorization. This does not solve problem related to memory pages.
9bda0eb 2019-06-26 Merge branch 'gramschmidt'
0e16f3f 2019-06-26 LR eigensolver: no new trials if converged. Also added timing option.
8077e42 2019-06-26 Added profiling option in LR eigensolver and simplified rspdriver
e748235 2019-06-26 Minor update in print_header text
a6600cb 2019-06-25  - Updating horizontal recursion for ket side of two-electron integrals.
448a4b9 2019-06-25  - Updating (sp|sx) integrals.
1c5ceff 2019-06-25  - Reducing memory loads in (sx|ss) integrals.
73fe779 2019-06-25  - Reduce memory access during computation of (SS|SY) integrals.
ed091f7 2019-06-25  - Updated memory allocation scheme for integrals up to (dd|dd). Higher order integrals temporarily disabled.
882866a 2019-06-25 Minor fix in docstrings
794c0ac 2019-06-25 Use modified Gram Schmidt in LR solver and eigensolver
bfcb6be 2019-06-24 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
9382840 2019-06-24 Updated docstrings in sphinx format
eb957ba 2019-06-24 Prepare for docstring update
e1fbaaa 2019-06-24  - Updating batching scheme.
e7785c8 2019-06-24 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
6a75712 2019-06-24 Updated return types in pymodule comments
30f7bcc 2019-06-24  - Updated horizontal recursion code to handle integrals up to g-type functions.
d25825f 2019-06-24 update doc mocks
e260595 2019-06-22 Set OMP_NUM_THREADS to number of cores if it is not set
a779432 2019-06-22 Updated pymodule comments
d3dce4e 2019-06-21 Added density(spin) option for cube input
63da043 2019-06-21 Parallelized cube calculation over MPI
dd02e7e 2019-06-20 Updated cube input section
de9d7b0 2019-06-20 Removed obsolete task type in main.py
6527428 2019-06-20 Updated frequency input
2554868 2019-06-19 Added timing and profiling options for cpp input section
9a9479d 2019-06-19 crsp: replaced for loops by numpy indexing and slicing
19fb314 2019-06-18 Merge branch 'master' into cppsolver
d969960 2019-06-18 enable convergence control / changing orthonormalization scheme
47e2534 2019-06-18  - Large batches of primitive intergals in evaluation of electron repulsion integrals.
a401fa8 2019-06-18  - Updated integrals driver.
392e37f 2019-06-18 merged master into cppsolver
e8b7270 2019-06-17 Exciton model uses center of mass of the whole system as gauge origin
d56d381 2019-06-16 Fixed typo in tdaexcidriver.py
e85d5fa 2019-06-16 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
507a583 2019-06-16 Use os.linesep in inputparser, outputstream, etc.
c579251 2019-06-15  -Forgot to delete directory for electron repulsion integrals over two centers.
e0f3416 2019-06-15  - Moved three-center integrals related code to it's own branch. Will merge back code after release.
331c54b 2019-06-15 Prints rotatory strength in cgs unit
31c8730 2019-06-14  - Adding new primitive ERI computation scheme.  - Note: Disabled unit tests ContractWithGtoBlockAndGtoPairsBlock and ContractWithGtoPairsBlocks  until final contraction interface is settled.
e707341 2019-06-14 Cleanup in scfdriver
c6944d3 2019-06-13 static placeholder
6135996 2019-06-13 fixup
5bb4073 2019-06-13 update mocks
5748611 2019-06-13 fix make
986cf2a 2019-06-13 autogen in api subdir
298e4b1 2019-06-13 mocks in pythonpath
e3664db 2019-06-13 include mocks for docs
7765ae4 2019-06-13 docs: update install
e02e4eb 2019-06-13 update doc: start
06dbf70 2019-06-13 update server reqs
d20825d 2019-06-13 update server links
c93823d 2019-06-13 initial docs
199a126 2019-06-13 Exciton model writes transition dipoles to hdf5 file
2ef15b7 2019-06-13 Cleanup in python folder
a77d950 2019-06-13 Updated exciton model input section with fragments and atoms_per_fragments
549167b 2019-06-13 Rotatory strength is in atomic unit
af99507 2019-06-13 Hatree -> Hartree
522ba89 2019-06-13 Mark basis set file as non-executable
d8c1dce 2019-06-13 Formatted unit test code in orbdata, response, specfunc, tools and visualization
f7bfa6c 2019-06-13 Formatted unit test code in oneints
1b2526c 2019-06-13 Formatted unit test code in dft, general, math and moldata
cd62008 2019-06-13 Reorganized unit test files in oneints
f067019 2019-06-13 Reorganized unit test files in math, general, solver and orbdata
d1bd924 2019-06-13 Checks if scf is converged
bec801a 2019-06-12 Formatted code in gpu
cda4baa 2019-06-12 Formatted code in oneints
722a8a7 2019-06-12 Formatted code in oneints_epot
02cb5f0 2019-06-12 Created oneints_epot folder
d5bd9f6 2019-06-12 Formatted code in oneints_ef
591dca5 2019-06-12 Created oneints_ef folder
aa791e7 2019-06-12 Formatted code in oneints_amom
979abd6 2019-06-12 Created oneints_amom folder
0f513ac 2019-06-12 Formatted code in oneints_lmom
46ea98a 2019-06-12 Created oneints_lmom folder
a00abd9 2019-06-12 Formatted code in oneints_dip
b2da5ff 2019-06-12 Created oneints_dip folder
d44470e 2019-06-12 Formatted code in oneints_npot
edf23f5 2019-06-12 Created oneints_npot folder
3a80471 2019-06-12 Formatted code in oneints_kin
399e002 2019-06-12 Created oneints_kin folder
70ec5d9 2019-06-12 Formatted code in oneints_ovl
7c87ccc 2019-06-12 Created oneints_ovl folder
5fa3fa4 2019-06-12 Formatted code in visualization
8499486 2019-06-12 Formatted code in specfunc
2f878d7 2019-06-12 Formatted code in response
9b3d570 2019-06-12 Formatted code in python (columnlimit 120)
a152673 2019-06-12 Formatted code in orbdata
436cdfe 2019-06-12 Moved SADGuessDriver to orbdata; Removed solvers
5b5b400 2019-06-12 Formatted code in moldata
439ba8c 2019-06-12 Formatted code in math
a0ceb40 2019-06-12 Formatted code in general
0086d9f 2019-06-12 Reorganized files in math, general and orbdata
6b12311 2019-06-12 Formatted code in dft
0e63e9f 2019-06-12 minor polishing
4f78c61 2019-06-12 checking every equation for convergence
0f6be78 2019-06-12 Formatted C++ code in solvers and visualization
b9720f4 2019-06-12 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
1420392 2019-06-11 Make use of scfunrestdriver in main.py
b050fc8 2019-06-11  - Minor fixes to electric field driver.
eacc87f 2019-06-11 Exciton model: added ECD rotatory strength
b0403f6 2019-06-11 Prints guidance if run without arguments, or with -h or --help
28dc3dc 2019-06-11 Merged origin/unrestricted; Fixed merge conflict in scfdriver.py
2e76cdf 2019-06-11 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
1fb0998 2019-06-11 Added ECD in rsp absorption; Updated get_rhs for rsp
242de3c 2019-06-10  - Adding CElectricFieldGradientMatrix class for storing electric field gradient data.
635bb3b 2019-06-10  - Adding electric field integrals code.
cf4edac 2019-06-10 Trivial formatting in crsp.py
0fac704 2019-06-10 Merge remote-tracking branch 'origin/cppsolver'
103783d 2019-06-10 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
d46af6f 2019-06-10  - Exposed linear and angular momentum drivers to python layer.
bb947a0 2019-06-10 Added linear and angular momentum unit tests
a5e3f62 2019-06-10  - Adding angular momentum integrals computation code.
6622130 2019-06-09  - Fixed recursion mapping for ket side in computation of angular momentum integrals.
cb657f6 2019-06-09  - Saving work on angular momentum integrals recursion. Still something fishy with ket sise recursion autogeneration.
5c461a0 2019-06-08  - Adding new functions for intsfunc namespace required by angular integrals recursion scheme.  - Preparinng CAngularMomentumIntegralsDriver to import of autogenerated code.
a45366b 2019-06-08  - Cosmetic polish of one-electron integrals drivers.  - Added recursion scheme for angular momentum integrals.
4a5e8ac 2019-06-07  - Saving work on angular momentum integrals driver.
294d996 2019-06-07  - Adding linear momentum integrals driver.
8b9f5e7 2019-06-07  - Saving work on linear momentum integrals recursion.  - Cosmetic fixes to other integrals computation drivers.
81b56d5 2019-06-06  - Adding CLinearMomentumMatrix class for storing linear momentum matrices.
7e5a4c7 2019-06-06 Updated compute_s2 test
2cf98b2 2019-06-06  - Updating electric dipole integrals recursion scheme.
b7caa29 2019-06-05 returns kappa needed for higher order rsp
5509107 2019-06-04 Added compute_s2 for scfunrestdriver
2f9693a 2019-06-04 Added restricted flag for SAD initial guess
21a519b 2019-06-04 Merge branch 'master' into unrestricted
c941f35 2019-06-04 Minor update in scfrestdriver.py
fa6305b 2019-06-04 Prints unrestricted molecular orbitals
61f3b7c 2019-06-04 Added unrestricted weights for c2diis
cde739f 2019-06-04  - Updating kinetic energy integrals evaluation code.  - Adjusting overlap integrals recursion routines to taka additional argument number of Obara-Saika factors.
1578962 2019-06-03 prop -> prop.T
717724c 2019-06-03 Removed printf in nuclear potential integral
c92882e 2019-06-03 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
26a0af2 2019-06-03 Absorption calculation uses LR eigensolver by default
64c557d 2019-06-03  - Updated nuclear potential integrals evaluation code.
60c549a 2019-06-03 Updated .clang-format
0c76bac 2019-06-03 Formatting in mointsdriver.py
83b15f8 2019-06-03 Merge branch 'master' into cppsolver
d29ff37 2019-06-03 Merge branch 'cppsolver'
69c5d0c 2019-06-03 orthogonalization mat*mat fixed
6c61162 2019-06-02  - Updated overlap integrals computation to split/vectorized scheme with intermidiates aligned storage.
3e4abe8 2019-05-31 Added Olav's LR eigensolver
7ff5223 2019-05-29 Merge branch 'basissets'
55ba71a 2019-05-29 Added useful basis sets back
49114ad 2019-05-29 Updated test_basis.py
4ce5bdd 2019-05-29 Fix in python tests
618a52b 2019-05-29 added basis sets
3664682 2019-05-28 Updated KineticEnergy and NuclearPotential unit test
78bb868 2019-05-28 Added ScfUnrestrictedDriver
b75f726 2019-05-28 Added unrestjk Fock unit test
db4460a 2019-05-28 Added unrestjk Fock build
d23692a 2019-05-27 Added unrestjk Fock matrix
8144d77 2019-05-27 Exciton model prints composition of states, and saves h5 file in the end
893bd5a 2019-05-27 Added GST_ROOT in autogenerated Makefile.setup
f83194c 2019-05-27 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
2c9bfa1 2019-05-27 Added author and url information in setup.py
4dcb30d 2019-05-27 Added GST_LIB in autogenerated Makefile.setup
b6a5593 2019-05-27 Updated def2-svpd according to emsl
c5d4409 2019-05-27  - Adding two-center inetrgal generator to gintsfuc namespace.
9ecbe34 2019-05-26  - Adding recursion scheme for nuclear potential, electric field and electric field gradient integrals.
3cd947b 2019-05-26  - Adding gintsfunc namespace with generic integrals handling functions.
6e9d1c7 2019-05-26  - Adding t2crecfunc namespace with Obara-Saika recursion for two-center integrals (overlap, kinetic energy).
cf1d8f9 2019-05-26  - Adding CRecursionFunction and CRecursionFunctionsList classes for managing recursion of integrals.  - Extending functionality of CRecursionTerm and CRecursionMap classes.
182f9a5 2019-05-26  - Extending functionality of CRecursionTerm class.
d2fd479 2019-05-25 Updated sto-3g according to emsl
c9e98f7 2019-05-25 Minor update in crsp output
527eaaf 2019-05-25 Minor improvement in generate_setup.py
ac14909 2019-05-25 Complex solver returns both properties and solutions
6abe2ec 2019-05-25 generate_setup.py checks avx and ignores CXXFLAGS
aed8d33 2019-05-24 Merge branch 'revert-345ed850' into 'master'
ab7502f 2019-05-24 Revert "Merge branch 'master' into 'master'"
345ed85 2019-05-24 Merge branch 'master' into 'master'
04fe589 2019-05-24 New basis sets
9c9b219 2019-05-23 Checks CXXFLAGS when generating setup file
fa0e71d 2019-05-23 Minor update in autogeneration of setup file
fe83251 2019-05-22 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
d5cec72 2019-05-22 setup.py generates Makefile.setup if needed
0f706d0 2019-05-22  - Adding STO-3G and 6-311++G(2D,2P) basis sets. Generated by Karan.
7fbb2c6 2019-05-22 Updated python_requires in setup.py
d38ba77 2019-05-22 Added config/generate_setup.py for autogeneration of setup file
1611eee 2019-05-21 Run pytest in veloxchem rootdir
aeee7f2 2019-05-21 Minor update in __init__.py
a85147e 2019-05-21 import MPI in __init__.py
a514fea 2019-05-21 Use os.path.join in setup.py
64f42a4 2019-05-21 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
f823f45 2019-05-21 Use os.path.join in python tests
c95f35d 2019-05-21 Minor improvement in setup.py
15b989c 2019-05-20  - Reduced construction of Fock matrices for <OO||OO>, <OO||OV>, <OO||VV> and <VV||VV> integral batches.
e17b8c8 2019-05-20 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
8b52040 2019-05-20 Added setup.py
083b810 2019-05-20 Merge branch 'asym_moints_fix' into 'master'
90efe04 2019-05-20 fixed issue with asym ERIs: setting Fock matrix type to K
70b7532 2019-05-20 Minor improment in MolecularOrbitals hdf5
6b37c00 2019-05-19 Added more information in MolecularOrbitals hdf5 file
3b9b6ce 2019-05-19 Removed C++ AssembleMatrices tests
96aacd8 2019-05-19 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
c859def 2019-05-19 Moved AssembleMatrices to test and removed src/exciton
6ee6224 2019-05-19  - Adding sketch of antisymmetrization code for usage in Gator.
591db37 2019-05-19  - Adding handling of antisymmetrized integrals into CMOIntsBatch class.
8f3b30c 2019-05-19 Exciton model: prints basis set info for monomer/dimer
abfb946 2019-05-19  - Fixing range for ASYM_VVVV batch.
5dd7d04 2019-05-19 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
2307d0e 2019-05-19  - Adding AO to MO transformation setup for antisymmetric integrals.
3b2cf45 2019-05-19 Minor cleanup in exciton model
42c27e3 2019-05-19 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
847c936 2019-05-19 Exciton model: added three-body CT-CT couplings
2d4ec7f 2019-05-19 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
8e068cb 2019-05-19  - Define external indexes for antisymetrized integrals.
e7177ee 2019-05-19  - Forget to add export.
c5ee010 2019-05-19  - Adding AO to MO transformation into scf driver.
8e3bc20 2019-05-18 Minor improvement in exciton model
9c88a1c 2019-05-18  - It's a python file, not C++ file. Another syntax fix.
027a63a 2019-05-18 Exciton model: added oscillator strengths
a1449fa 2019-05-18  - Fixed small typo.
41b8388 2019-05-18 Added transition dipoles in tdaexcidriver.py
7451e39 2019-05-18 Exciton model: added TDA charge-transfer states
b621d9c 2019-05-18  - Saving work on AO to MO transformation with antisymmetrized integrals.
6f8cf73 2019-05-17  - Adding MO integral  key values for integrals in antisymmetrized physicist notation form.
0d0b2f8 2019-05-17  - Extending functionality of CRecursionMap and CRecursionTerm classes.
5a3249d 2019-05-17 Minor update in exciton model test
f9646ca 2019-05-17 Exciton model: more flexible fragment input; added python test
a7cc3ab 2019-05-16 Exciton model: prints eigenvalues
8d83f7a 2019-05-16 Complex solver accepts a range of frequencies
31b4edc 2019-05-16 Added cpp test for water/aug-cc-pvdz
c9f18a9 2019-05-16 Merge branch 'cppsolver'
4f11ee9 2019-05-16 only diag. elements of preconditioner stored
245a558 2019-05-16 Exciton model: compute sigma vectors all together
99b5dae 2019-05-16 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
44d1d33 2019-05-16  - Extending functionalitty of CRecursionTerm and CRecursionMap classes.  - Adding recblock enumerate for storing information about angular form of recursion term objects.
9789061 2019-05-15 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
bc79017 2019-05-15 Exciton model: parallelization on single communicator
5c185b4 2019-05-15 Fixed parallel dipole integrals in tdaexcidriver
17c8a8c 2019-05-15 Exciton model: preliminary implementation
d4c1e21 2019-05-15 Minor update in rsp absorption
54d8a90 2019-05-15 Added aoindices::getDimerAOIndices
dbf5f99 2019-05-15 Added .clang-format
a1a6b8d 2019-05-15  - Extending functionality of CFourIndexes and CRecursionTerm classes.
f233d15 2019-05-15 Added oscillator strength to tdaexcidriver
0c2d077 2019-05-14 use construct_ed_sd in real and complex solver
f78fb75 2019-05-14 use truncate_and_normalize in real and complex solver
7de3a32 2019-05-14 more sanity checks in complex solver
3287be9 2019-05-14 pep8 format for complex solver
734e0d3 2019-05-13 added input section for cpp
63b7f13 2019-05-13 added output stream to complex solver
c77a77c 2019-05-13 further clean up in crsp.py
b11cb4e 2019-05-13 use lrmat2vec and lrvec2mat
9ddb71e 2019-05-13 parallelized over single communicator
b791b99 2019-05-13  - Extending functionality of CRecursionTerm class.
a67f50f 2019-05-13 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
f864fc8 2019-05-13 TDASigmaVectorDriver and tdaexcidriver works for triplet
19eac14 2019-05-13  - Adding CRecursionTerm and CRecursionMap classes for storing information about Obara-Saika recursion scheme.
5bb9451 2019-05-13 pep8 configurations
796dfc4 2019-05-09 added complex solver
14ec370 2019-05-05  - Updating kinetic energy integrals code.
252044a 2019-05-05  - Updated primitive overlap integrals calling tree to autogenerated code.
3c4b182 2019-05-03 Fixed ADC(1) triplets
fec73ae 2019-05-03 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
0bc2dc2 2019-05-03 First implementation of ADC(1)
959b16b 2019-05-03  - Updated overlap integrals code.
f9cdf4a 2019-05-03 Fixed typo in tdaexcidriver.py
b6b7c7f 2019-04-27 Added Olav's update to lrsolver
9b7fdda 2019-04-27 Clean up in lrsolver.py
1aa9ac4 2019-04-27 Use scf_tensors in response
8bc28db 2019-04-27 Removed diff den from scfdriver
fda8773 2019-04-27 Separated e2n/s2n from lrsolver
f58e9c4 2019-04-27 Removed compute_task from rspdriver
9f80811 2019-04-27 Removed compute_task from scfdriver
34edd6b 2019-04-26 ScfDriver/ScfRestrictedDriver have their comm and ostream
ae39e25 2019-04-26 MOIntegralsDriver/Mp2Driver have their comm and ostream
da1d1d8 2019-04-26 ResponseDriver/LinearResponseSolver/TDAExciDriver have their comm and ostream
a4aa634 2019-04-26 Added setup.cfg for python formatter; Formatted python code
425f1c0 2019-04-25  - Moving combined tensor products computation from primitive integrals code to integrals driver.
690cd7a 2019-04-24  - One more change to autogeneration of nuclear potential integrals code.
721790e 2019-04-23  - Another tuning of batches in nuclear potential integrals code.
b9aa3f7 2019-04-23  - Updating nuclear potential integrals code to finer batching scheme.
1f4b3d2 2019-04-23  - Smaller batches in nuclear potential integrals code.
1bc3d6c 2019-04-23  - Updating nuclear potential integrals code (smaller batches of primitive integrals).
adcce2f 2019-04-22  - Updating nuclear potential integrals code.
1060ca5 2019-04-21  - Updating kinetic energy integrals computation code.
ace7c87 2019-04-21  - Updating overlap integrals computation code.
f3644a7 2019-04-17 Trivial formatting
dd18a38 2019-04-17 Minor clean up in denguess.py and tdaexcidriver.py
213d3c2 2019-04-17 Updated communicator handling in TDASigmaVectorDriver
8ebf06d 2019-04-17 Updated communicator handling in ElectronRepulsionIntegralsDriver
0545950 2019-04-17 Use mpi::duplicate and mpi::destroy for oneints drivers
d1ccbb7 2019-04-17 Fixed merge conflict
81472ab 2019-04-17 Updated communicator handling in ElectricFieldIntegralsDriver and ElectronicPotentialIntegralsDriver
1302f61 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.
da6bbf4 2019-04-17 Updated communicator handling in ElectricDipoleIntegralsDriver
01b80a1 2019-04-17 Updated communicator handling in NuclearPotentialIntegralsDriver
7731596 2019-04-17 Updated communicator handling in KineticEnergyIntegralsDriver
3b93263 2019-04-17 Updated communicator handling in OverlapIntegralsDriver
f74804c 2019-04-17 Trivial fix
b1eca43 2019-04-17 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
4d45b23 2019-04-17  - Small formatting fix.
d43efe3 2019-04-17 scf restarts with DIIS
1bcdd0f 2019-04-17 Minor fix in scfdriver.py re checkpoint
baf347e 2019-04-17 Updated communicator handling in SADGuessDriver
1d5dae8 2019-04-17 Renamed mpiutils.py to subcommunicators.py
a2030b1 2019-04-17 Better handling of mpi communicators
1677ad1 2019-04-17 Formatted python test code
0fd5ec2 2019-04-16 Fixed merge conflict in scfrestdriver.py
3cca680 2019-04-16 Formatted python code: from scfdriver.py to visualizationdriver.py
738afbf 2019-04-16 Formatted python code: from molecularbasis.py to rspproperty.py
6239bde 2019-04-16 Formatted python code: from aodensitymatrix.py to main.py
f22f51c 2019-04-16  - Fixed typo in C2DIIS spotted by Xin.
64a9525 2019-04-16  - Removing Fock matrix contraction with density in numpy.
e31b64c 2019-04-16 Added MP2 driver and split_comm method
4a6605a 2019-04-16 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
fa753a9 2019-04-16 Moved checkpoint stuff to denguess.py
63eb71e 2019-04-16  - Fixed typos in python code.
e07ae44 2019-04-16  - Moving kinetic energy and nuclear potential energy computation to C++ layer.
2889177 2019-04-15  - Fixed typo in unit test.
77befd7 2019-04-15 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
118d95b 2019-04-15 - Adding trace computation routines.
12e23ad 2019-04-14 slightly simplified rsp input dict
a1109ab 2019-04-14 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
b16c581 2019-04-07 Added scf/rsp input section; updated rsp driver and property
8180f3f 2019-04-04  - Destroy stored density and Fock matrices after SCF calculation is finished.
9a09b51 2019-04-03 - Adding DEF-SVPD basis set.
c8990a7 2019-04-03 Checks size in CExcitationVector::getMatrixZ and Y
8f8679a 2019-04-03 Slightly faster LR solver
1cdfdd2 2019-04-02 Checks nullptr in pointer_to_numpy
8529fef 2019-04-02 Minor update in LR solver and output
466fdab 2019-04-02 Minor improvement in LR soler output
a131914 2019-04-02 Added response property classes; updated response driver; improved lrsolver.py
c95dd21 2019-04-01 Added python test for polarizability
d3c48c1 2019-04-01 Added input section for polarizability
fb26c6d 2019-04-01 Parallelized LR solver on single communicator
fdcd7f2 2019-04-01 Added Olav's LR solver for polarizability
8618a39 2019-03-28  - Updating kinetic energy (F|T|G) computation code.
3a5243b 2019-03-28  - Updating computation of kinetic energy (G|T|D) integrals.
cb4d240 2019-03-28  - Split computation function for kinetic integrals (D|T|G) into subfunctions.
cec7a88 2019-03-28  - Updating kinetic energy integrals autogenerated code.
7d00ca7 2019-03-28  - Splitting overlap <G||G> recursion into several block function to enable vectorization.
b1d0484 2019-03-27  - Forgot to add simd functions declaration.
f9ed997 2019-03-27 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
1ee07e3 2019-03-27  - Adding updated version of overlap integrals code.
581f431 2019-03-27 Improved scf checkpoint reading and writing
a283618 2019-03-26  - Replacing kinetic energy integrals code with new autogenerated code.
cfa6513 2019-03-25 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
e4b6798 2019-03-25 Moved VeloxChemMain code to src/pymodule
efacb61 2019-03-25  - Adding new recursion scheme for overlap integrals.
f140d03 2019-03-24  - Adding experimental overlap code autogenerated with new code generator.
6d2d2ee 2019-03-24  - Adding computation of reduced tensors of PA and PB distances to intsfunc namespace.
c81e10c 2019-03-23  - Adding reduced tensors computation routines to genfunc namespace.  - Adding reduced tensor size determination routine to intsfunc namespace.
4b31aba 2019-03-15 Improved export for int32 numpy array
00b7f9b 2019-03-14  - Adding ugly export of excitation indexes.
577d67d 2019-03-12 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
047fa76 2019-03-12  - Extending functionality of CAOFockMatrix class.
1e0860d 2019-03-12 Added adjustable eri_thresh based on linear dependency; Updated checkpoint file name
c6ee187 2019-03-12 Removed SystemClock.cpp and SystemClock.hpp
94b24db 2019-03-11 Updated unittest ComputeRestGenJKForH2O
37f53ac 2019-03-11 Minor update for checkpoint file name
85dc488 2019-03-11 Added molecular orbitals checkpoint file for scfdriver
d8f149d 2019-03-11 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
3dda42f 2019-03-11 Updated python tests
d3701f3 2019-03-10  - Adding zero order recursion for electric field integrals.
95f9ec2 2019-03-10 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
dbedc32 2019-03-10  - Preparing CElectricFieldIntegralsDriver class for addition of autogenerated primitive integrals functions.
d095883 2019-03-10 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
c739ae3 2019-03-10 Minor update in VisualizationDriver
e544152 2019-03-10  - Saving work on CElectricFieldIntegralsDriver class.
81647c2 2019-03-10 Added _values to CubicGrid
4eb3ae5 2019-03-09 Added test for cubic grid
5dc6b18 2019-03-09 Added OpenMP parallelization for VisualizationDriver
5fe1187 2019-03-09 Fixed GNU compiler warnings
6c2ba4e 2019-03-08 Some clean up in src/python/ExportMolData.cpp
731828e 2019-03-08 Fixed documentation inconsistency
fbe22ac 2019-03-08 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
8243370 2019-03-08 Updated pointer_to_numpy for arbitrary shape
2628a97 2019-03-08 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
495a36d 2019-03-08  - Documentation inconsistencies detected by XCode.
3364d4d 2019-03-08 Exposed set_yzcoefficients to python
06a5564 2019-03-08 Exposed ElectricDipoleIntegralsDriver to python
6ac061b 2019-03-08 Updated regex in inputparser.py
ba4cb3c 2019-03-07 Updated molecule.py
c726346 2019-03-07 Minor update in pymodule
9f405fd 2019-03-07 Use alpha/beta Density/Orbitals/Energies for both restricted and unrestricted. Removed totalDensity.
ec06dbc 2019-03-07 Updated python tests
2ac8fee 2019-03-07 Updated outputstream
ece5b36 2019-03-07 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
ab73572 2019-03-07 Updated molecule contructors
959375c 2019-03-07  - Adding skeleton of CElectricFieldIntegralsDriver class.
4b10dcc 2019-03-07 Updated python tests
e653940 2019-03-07 Updated molecule contructors
e7b5afb 2019-03-07  - Adding CElectricFieldMatrix class for storing and manipulating electric field integrals.
86d13f8 2019-03-06 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
57ccfb5 2019-03-06  - Small adjustments to printing routines.
190ebaa 2019-03-06 Simplified yaml file
6a0df41 2019-03-06 Added errorhandler.py
4c24562 2019-03-06 Simplified test_rhf.py
bfc5235 2019-03-06 Minor update in outputstream.py
3f070b8 2019-03-06 Explicitly use sys.stdout in OutputStream constructor
711ecf8 2019-03-06 Utility makefile for python test suite
cd28911 2019-03-05 Minor update in molecularorbitals.py
ff81c4c 2019-03-05 Updated molecular orbitals output
7b8353f 2019-03-05 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
5fea1ab 2019-03-05  - Verbose initial guess printing.
50c9fe8 2019-03-04 Fixed merge conflict in src/pymodule/molecularorbitals.py
2b3d134 2019-03-04 Added TDA test in Python
251c628 2019-03-04 Minor update in scfdriver
803e5ee 2019-03-04 Minor update in molecularorbitals.py
dcf14a2 2019-03-04 Minor update in molecule.py
aaf3bc9 2019-03-04  - Updated copyright and  code name disclaimer.
9d917ba 2019-03-04  - Adding printing of MOs and other relevant information for scf driver.
6d6bdb4 2019-03-03  - Extending functionnalit of CMolecularBasis and CMolecule classes.  - Adding new function to angmom namespace.
b180044 2019-03-01  - Removing dead wood from CExcitationVector class.
c4a4d89 2019-02-28 Updated vlx_response namespace
dff501a 2019-02-28 Fixed GNU compiler warnings
add170c 2019-02-28 Fixed dangling <<<<<<< HEAD from automerge
acbc3d1 2019-02-28 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
aab0a53 2019-02-28 automatically determine VLXBASISPATH
983f271 2019-02-28 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
4a3896e 2019-02-28  - Updated TDA excited states solver.
98b1a98 2019-02-28 added mp2 test in python
52d75ae 2019-02-28 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
464dec8 2019-02-28 updated default ostream to stdout for drivers
1a15803 2019-02-28 updated outputstream to allow stdout
63c43fd 2019-02-28 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
3d8b503 2019-02-28 - Updated block Davidson solver.
a077285 2019-02-28 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
c79e0cf 2019-02-28 updated molecule and molecularbasis contructor in python
9450d5f 2019-02-28 do not track Makefile.setup since it is copied from config
c802a43 2019-02-28  - Adding block Davidson solver in python.  - Adding TDA excitation energies computation driver.  - Extending functionality of CExcitationVector class.
c571c4b 2019-02-26 python test: removed penicillin^Cnd added sccl3
bdff6a5 2019-02-26 Minor improvement in minimal basis set
899cae5 2019-02-25 run pytest
4230ead 2019-02-24  - Saving work on TDA eigenvalues solver.
50030f1 2019-02-21  - Extending functionality of CExcitationVector class.
6d92952 2019-02-21  - Exposing excitation vector object to Python.  - Extending functionality of CExcitationVector class.
9e0ad41 2019-02-21  - Adding  methods for generation of Z and Y transformed density matrices to CExcitationVector class.
5eef0bb 2019-02-21 git ignore virtual envs
342b777 2019-02-20  - Adding support for spin restricted general Fock matrices to CElectronRepulsionIntegralsDriver.  - Extending functionality of CDenseMatrix class.
d815a43 2019-02-19  - Adding AO to MO transformation routine to CMolecularOrbitals class.
a889075 2019-02-18  - Adding support for transformed AO density generation in CExcitationVector class.
d749fc8 2019-02-17  - Adding CExcitationVector class for storing single particle excitations data for response solver.
df59cc3 2019-02-17  - Adding electric dipole test for water.
4576509 2019-02-16  - Adding electric dipole integrals up to (g|M|g).
f3221d0 2019-02-15  - Adding electric dipole integrals (s|M|y) and their unit tests.
002cb00 2019-02-14 Slight improvement in minimal basis for Ti
0c8da0f 2019-02-14 Quick fix for diis_thresh in scfdriver
21a971d 2019-02-12 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
4cb8eed 2019-02-12  - Preparing electric dipole integrals code for introduction of autogenerated recursion routines.
b7938bb 2019-02-12 Minor change in inputparser.py and mointsdriver.py
ae34dd6 2019-02-12 Updated MP2 energy
6904cfa 2019-02-12 Updated gitignore
555405d 2019-02-12 Fixed variable name in AppendMOInts test
f6602cb 2019-02-11 Added CMOIntsBatchTest.AppendMOInts test
e75a44f 2019-02-11 Fixed merge conflict in src/VeloxChemMain.py
9be156b 2019-02-11 Updated MP2 energy (no collecting MOIntsBatch on master node)
6c2ebbd 2019-02-11 Added naive MP2 energy in VeloxChemMain.py
57f61ed 2019-02-11 Added cross communicator in mointsdriver.py
72f96a1 2019-02-11 Added collect_batches method for MOIntsBatch
500ff7d 2019-02-11 Added boradcast method for CMolecularOrbitals
d052a3c 2019-02-10 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
8c0024d 2019-02-10  - Adding skeleton code for electric dipole integrals.
082975b 2019-02-10  - Changing thresholds in integrals evaluation from 1.0e-13 to 1.0e-15.
d062af3 2019-02-09  - Adding deletion of MOs with large coefficients from generated MOs list for linearly dependent basis.
090e59e 2019-02-09  - Fixed linear dependence in SCF calculations (hopefully).  - Removed Lowdin orthogonalization in favor of canonical orthogonalization.
69bc10d 2019-02-08  - Updating fmt and execmode enums.  - Adding szblock enum for enumerating spin pairs.
8744ea1 2019-02-06 updated config files and makefiles
a1c6ad9 2019-02-06 updated config/Setup.Ubuntu.Gnu
0bf4c36 2019-02-06 Merge remote-tracking branch 'origin/amend-ubuntu-setup'
afff521 2019-02-06 Update Makefile config if no mkl
c42665d 2019-02-06 exposed MOIntsBatch getters to Python
3d955ad 2019-02-06 fixed merge conflict
07154c6 2019-02-06 minor update in unit_tests
88f14ae 2019-02-06 added to_numpy for batch in MOIntsBatch
bf938af 2019-02-06  - Adding various getter methods to CMOIntsBatch class.
e0f60ed 2019-02-05 Updated AODensityMatrixSetter and GenJ/GenK tests
29a71f4 2019-02-05 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
24c662d 2019-02-05 Added AODensityMatrixSetter and updated RestJK, RestJ, RestK, and OVOV tests
7066319 2019-02-05  - Updating AO to MO transformation driver with batching and MO integrals properties.
2470acc 2019-02-05 Added ovov AO to MO integrals test (via J build)
0983d73 2019-02-04 Added oooo and vvvv AO to MO integrals test (via K build)
81efa89 2019-02-04 Added ovvv AO to MO integrals test
878ff0f 2019-02-04 Added ooov AO to MO integrals test
281a879 2019-02-04 Fixed oovv AO to MO integrals test
b0276b5 2019-02-04  - Adding failing AO to MO integrals test.
a41124a 2019-02-04 - Adding non-symmetric J and K matrices test cases for CElectronRepulsionDriver class.
8b0da16 2019-02-03  - Expose moints enum and CMOIntsBatch class to python.
a12be76 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.
fc4c581 2019-02-03  - Adding enum moints with allowed types of MO integrals.
c5adf1c 2019-02-03  - Separating ERIs screening scheme related functions into own module.  - Adding proper description of methods to spin restricted closed shell SCF driver.
e97ad71 2019-02-02  - Fixing test case for spin restricted general Coulomb matrix.
463efb3 2019-02-02 - Adding proper class description to scfdriver class. - Preparing mointegrals class for major MPI update.
9081547 2019-02-01  - Adding skeleton of AO to MO transformation driver in python.
e9323cf 2019-02-01  - Adding computation of spin restricted exchange matrix to CElectronRepulsionDriver class.
1c71320 2019-01-31  - Adding support for general Coulomb matrix computation in CElectronRepulsionDriver class.  - Updating CAODensityMatrix class to support pair densities C_iC_j^T.
3c233b1 2019-01-31  - Small fixes for python testing.
862c4a6 2019-01-31  - Adding support for C_iC_j^T type pair density generation from molecular orbitals.
911efb3 2019-01-31  - Adding unit tests for construction of spin-restricted J and K matrices.  - Enabling setting of Fock matrix type in CAOFockMatrix class.
32a6190 2019-01-31  - Expose more functions from CMolecularOrbitals class to python.
e19f1f7 2019-01-31  - Small optimization of indexing in AO Fock construction.  - Adding support for spin-restricted J and K matrices construction.
0f6f102 2019-01-31  - Second part of revert to segmented contraction scheme.
408a970 2019-01-30 Revert to segmented contraction scheme (commit f4fbae44e5)
e5a2a93 2019-01-29 Added h2so4 test
158c727 2019-01-28 Added h2o2 test; updated rhf tests; exposed more classes in pymodule
530a213 2019-01-28  - Fixed nasty indexing bug for general contraction ERI evaluation.
c911094 2019-01-21  - Updating cc-pXZ basis sets to mixed contraction scheme. Adding aug-cc-pVDZ-SEG basis set for performance testing.
5737ce8 2019-01-20  - Fixed indexing issue for general contraction scheme.
20a7b41 2019-01-20  - Fix dimensions of Q values vectors.
87eb4eb 2019-01-20  - Update Q values storage scheme.
94cfa47 2019-01-20  - Updating max. density elements determination scheme for restricted closed Fock matrix.
18af99f 2019-01-17  - Updating ERI computation and Fock matrix construction code for mixed contraction scheme. Screening and Q values code still not working.
1edf56a 2019-01-16  - Updated ERI integrals contraction code.  - Fixed test case for ERI integrals contraction code.
aba3e50 2019-01-15 Renamed config files and updated yaml file
e7f539e 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.
cd1b55c 2019-01-13 Updated python test input files
b7ac362 2019-01-13 Updated python tests for oneints and rhf
e3d99db 2019-01-11 Updated unit test code
a4aa58d 2019-01-11 Updated interface code
05b5709 2019-01-11 Removed src/streams folder
dbea953 2019-01-11 Renamed outputstream buffer
26a59ad 2019-01-11 Update python outputstream
12b069c 2019-01-11 Removed COutputStream
c124c52 2019-01-10 Updated namespace for interface code
cefabe1 2019-01-10 Updated python tests and interface code
07982cc 2019-01-09 Updated python tests
c410221 2019-01-09 Fix for openmpi
8d91a29 2019-01-08 Updated setup configs
4e3ea03 2019-01-08 Updated setup configs
1e75fc6 2019-01-08 Fixed compiler warning
1b9b5df 2019-01-08 Use pybind11 for Python binding
afa03f8 2019-01-03  - Extending functionality of CGtoBloick class.  - Saving work on mixed contraction adaptation of CGtoPairsBlock class.
884c7da 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.
db62845 2018-12-26 - Adding support for mixed segmented/general contraction scheme to one electron integrals evaluation code.
55c8bd1 2018-12-24  - Adding support for mixed segmented/general contraction in CGtoBlock class.
f4fbae4 2018-12-20 Updated gpu output
3a8276a 2018-12-20 Renamed output stream methods
54a026a 2018-12-19 Disentangled output stream
de7c9a2 2018-12-19 Disentangling output stream in progress
b411a83 2018-12-19 Also broadcast input dictionary in mpitask.py
f0f2689 2018-12-19 Updated opt-report flags in config/Setup files
ccb3c9b 2018-12-18 Updated Setup.Monkey.Gnu
8eb5ee5 2018-12-17 Fixed basis set name
d54d733 2018-12-17 Added MIN-CC-PVDZ-GC for testing
e4db6d3 2018-12-17 Revert VeloxChemMain.py
9747bfe 2018-12-16 Updated VeloxChemMain.py
37a1444 2018-12-16  - Disable diff. density construction of AO Fock matrix in default scf settings.
ddd1d75 2018-12-16  - Adding experimental support of diff. density construction of AO Fock matrix.
f007dfb 2018-12-15 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
ac63034 2018-12-15  - Saving work on diff. density construction of AO Fock matrix.
da4e682 2018-12-15 Removed OutputStream from some more places
4f4b275 2018-12-14 Removed OutputStream from src/oneints
bf6fea1 2018-12-14 Fixed ENABLE_GPU
a72bbeb 2018-12-14 Minor update in gpu code
f4be6a9 2018-12-14  - Another fix for dynamic batching for smaller CPU count and multiple MPI processes on single compute node.
df7caf8 2018-12-13  - Fix to dynamic batching scheme.
e9bf75d 2018-12-13  - Adding restriction to avoid integral batches with very small size.
4a3832e 2018-12-13 Cleaned up VeloxChemMain, inputparser and mpitask
915fd26 2018-12-13 Removed old basis reader, input data/line/stream, and control group
b62aadb 2018-12-12 fix typo in output
7fe2917 2018-12-12 Some fix in input parser
c97a7dd 2018-12-12 removed dummy file
38c25a9 2018-12-12 Using new basis set reader in mpitask.py
0e54a50 2018-12-12 Added create_molecule and create_basis_set in inputparser.py
ff869b9 2018-12-12 Added basis set reader in python
d183a7a 2018-12-12 Removed controllers and some readers
9b5dcad 2018-12-12 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
d87fa0c 2018-12-12 Some fix in inputparser
7c9a84c 2018-12-12 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
f2f994e 2018-12-12  - MPI/OpenMP and molecular size aware scheme for two-electron integrals batching.
fc26f7c 2018-12-11 Minor update in visualization drive
9e3e147 2018-12-11 Added mpitask.py and updated relevant .py and .inp files
4c32db5 2018-12-11 Merge branch 'tcb-dev'
9d01b0a 2018-12-11 Merge branch 'master' into tcb-dev
802c874 2018-12-11 NEW input file format for VeloxChemMain.py
8dd44b0 2018-12-11 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
0f8c19d 2018-12-11 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
b47f33f 2018-12-11  - Adding dynamic batching with size depende for eri driver.
747586d 2018-12-11 Updated assertMsgCritical in ErrorHandler.cpp
0117589 2018-12-11 Merge branch 'tcb-dev'
2af585a 2018-12-11 minor changes in inputparser and visualizationdriver
d4e7e67 2018-12-11 Added cubegen code into visualizationdriver.py
d41bf20 2018-12-10  - Experimental fix for batch sizes.
0838896 2018-12-10 inputparser.py added
955b7a6 2018-12-10 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
f05b85f 2018-12-10 inputparser.py added
5737261 2018-12-10  - Save work on CGtoBlock class.
c88a23d 2018-12-10 Updated config setup for MacOS
464a4de 2018-12-07  - Extending functionality of CMolecularBasis class.
cc35150 2018-12-07  - Save work on CGtoBlock class before introducing major changes for general contraction scheme.
e356bba 2018-12-03 Added config setup for Beskow
fbb0e3b 2018-12-03  - Removed strict condition on primitive contraction coeficients.
52338e4 2018-12-03 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
47bba92 2018-12-02 Added config setup for Ubuntu
a6746ea 2018-12-02 Added config setup for MacOS
b3915cb 2018-12-02  - Adapting handling of contraction coeficients to mixed segmented/general contraction scheme.
26f0e9c 2018-12-01 Fixed comparison
efaeaa6 2018-12-01  - Extending CBasisFunction class functionality.
87de1b4 2018-12-01 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
08df047 2018-12-01  - Adapted basis set reader to support a new mixed segmented/general contraction format of basis sets.
94dc34d 2018-11-30 Fix: basis set name in upper case
ded1c5b 2018-11-30  - Extended CBasisFucntion class to handle general contraction scheme.
9cdd83b 2018-11-29 Added x, y, z and elem_ids to numpy methods for Molecule
d76cc72 2018-11-29 Added/Tested check_proximity and nuclear_repulsion_energy methods for Molecule
0fc01ec 2018-11-29 Added check_multiplicity method for Molecule
f1be655 2018-11-29 Assert existence of basis set file
e89aa2b 2018-11-28 Added from_lib method for building MolecularBasis
9ddc0fa 2018-11-28 Added from_xyz method for building Molecule
c7b5bf5 2018-11-28 Quick fix in python test
d9e5486 2018-11-28 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
7804475 2018-11-28  - Adding MPI parallelization to SCF driver.
6315065 2018-11-26 VDW radii in Bohr
23db441 2018-11-26 Added get_ids_elem method for Molecule
ddeb04d 2018-11-26 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
f0d2320 2018-11-26 Added vdw_radii_to_numpy for Molecule
70c8da0 2018-11-26  - Adding MPI machinery required for hybrid MPI/OpeMP construction of Fock matrices.  - Fixed failing unit tests for CScreeningContainer class.
b6a2ab3 2018-11-26 Exposed constants and Molecule utility functions to Python
4abf708 2018-11-25 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
777d76e 2018-11-25  -Adding dynamic batching to Fock matrix construction.
454290c 2018-11-25 Prepare for adding visualization/cube code in python
5b56ef6 2018-11-25 Updated test_rhf.py
25f7a95 2018-11-25 VeloxChemMain.py writes hdf5 files for MO and density after SCF convergence
e800975 2018-11-25 Added VisualizationDriver class
e97bb91 2018-11-23  - Adding variable size of GTOs pairs block.
c7dbaaa 2018-11-22  - Use generic convergence threshold.
e76a98f 2018-11-22  - Adding dynamic screening of electron repulsion integrals.
ef92dd4 2018-11-22  - Adding AO density based screening into AO Fock matrices building procedure.
3b2f2e4 2018-11-20  - Updating SCF driver code.
2d8acad 2018-11-20  - Small adjustment to SCF driver.
799fddd 2018-11-20  - Updating structure of SCF code.
dbcab79 2018-11-19 Minor update in CubeGenerator.cpp
cc0ac86 2018-11-19 Added sanity check in CubeGenerator.cpp
e2c7d24 2018-11-18 Merge branch 'master' of gitlab.com:rinkevic/VeloxChemMP
54d572f 2018-11-18 Added getPsiDensity in CubeGenerator.cpp
e4226dd 2018-11-17  - Splitting initial guess and C2-DIIS code into separate Python classes.  - Introducing NumPy style documentation for Python classes.
fcd23ab 2018-11-16 Added preliminary unittest for CubeGenerator
b4bccce 2018-11-14 Minor update in CubeGenerator.cpp
478622e 2018-11-14 Added CubeGenerator.cpp in src/visualization
c9ddcae 2018-11-13 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
5d8ad07 2018-11-13 - Adding generation of canonical orthogonalization matrix.
64e7273 2018-11-11 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
fd604eb 2018-11-11 - One more version of linear dependence removal.
cca4555 2018-11-11 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
e849463 2018-11-11  - Fixing linear dependences treatment in AOA transformation matrix.
4e0da25 2018-11-01 Updated compute_task for scfdriver
f5b1ccb 2018-10-31 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
fa5be90 2018-10-31  - Replacing ordinary DIIS with C2-DIIS, which must be more stable for larger systems.
c6aa204 2018-10-31 Added compute_task and get_scf_energy for scfdriver
b4e240f 2018-10-30  - Removed old locking mechanism from CElectronRepulsionIntegralsDriver class.  - Extended Python interface for ericut class enumerate.
721e63b 2018-10-30 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
91102e9 2018-10-30  - Expanding  class enum with ERI screeners.  - Experimental setup use omp critical instead explicit locks.
fbd916e 2018-10-29  - Fixed indexes computation scheme for irregular pattern on ket side.
1eb721f 2018-10-29  - Adding submatrices based Fock matrix distribution code.
4c36754 2018-10-29  - Adding unit tests for CFockContainer class.
259bfca 2018-10-29  - One more time capitalization of  file names.
d33c6f8 2018-10-29  - Proper capitalization of file names
6b84798 2018-10-29  - Updated naming of Fock submatrix class.
3e9ee38 2018-10-28  - Adding CFockSubMatrix class for storing partial AO Fock matrix data during Fock matrix construction.
6deb509 2018-10-27 Updated tetralith setup
98bc6ff 2018-10-26 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
1ca3098 2018-10-26 Updated tetralith setup for python3
5493f1d 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+.
d34b5dd 2018-10-26 Use relative path for basis set in python test inputs
662b1a4 2018-10-26 Added setup for tetralith
2436be5 2018-10-25 Added python test for caffeine (not included in yaml)
72f57e2 2018-10-25 Use lowercase file name for python tests
71b1ce3 2018-10-25 Use lowercase name for veloxchemlib
0eead17 2018-10-25  - Adding nuclear repulsion energy computation method to CMolecule class.
00da16e 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).
6dd8298 2018-10-24 Using ERI screening in python tests
f5ebac3 2018-10-23  - Clean up of ScfDriver class and restructuring of DIIS accelerator.
d30529f 2018-10-23 Merge bug fix for screening
9cbb107 2018-10-23  - Fixed screening bug in eri computation code.
0b99569 2018-10-23 Updated python test for 2e integrals
09c3cc0 2018-10-23 Temporarily disabled ERI screening and check_diis_weight
1118ef5 2018-10-23 Added minimal basis for Ca
b0b066c 2018-10-23 Added minimal basis for Fe-Zn
570f7be 2018-10-23 Added minimal basis for Sc-Mn
d7fbe6c 2018-10-23 Added minimal basis for Ga-Kr
e5da40b 2018-10-23 Updated initial guess for elements up to Kr
7ad6b6c 2018-10-22 Temporary fix to pass 2e integral tests
c09572f 2018-10-22  - Reverting change to Br and Se masses.
da04548 2018-10-21 Added taskparser.py for temporary use
947ed99 2018-10-21 Exposed CauchySchwarzScreener class
35cce40 2018-10-21 Use anaconda python3 on Monkey
1da01d6 2018-10-19 Updated molecule test
95e5f54 2018-10-19 Cleaned up boost python code
5bb0a24 2018-10-19 Updated test case for penicillin
e646f9a 2018-10-18 Added test case for penicillin
fb5ce6b 2018-10-18  - Saving work ScfDriver class.
6f69d91 2018-10-17 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
58abe9b 2018-10-17 Updated MolecularOrbitals and related stuff
4459a57 2018-10-17  - Updating ScfDriver class.
59fd040 2018-10-17 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
bb2d081 2018-10-17 Merge molecular orbitals class
f58131b 2018-10-17  - Updating CMolecularOrbitals class.
6310ed1 2018-10-17 Fixed SAD guess for open-shell
dbc9507 2018-10-17 Implemented SAD guess for open shell
c6bd85c 2018-10-17 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
e45eeae 2018-10-17 Added methods for MolecularOrbitals; exposed to Python
12d52c2 2018-10-17  - Save work on scf optimization code.
5fca393 2018-10-16  - Saving work on ScfDriver class.
24a1646 2018-10-16  - Extending functionality of ScfDriver class.
7ce77e1 2018-10-16  - Updated CMolecularOrbitals class.
a4f9142 2018-10-15 Added 1e integral test in Python
0ca9470 2018-10-15 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
8961d04 2018-10-15 Fixed ordering of density/Fock datasets in hdf5
4c0a302 2018-10-15 Added hdf5 read/write functions for density and Fock matrices
fc3a497 2018-10-15  - Updating CMolecularOrbitals class.
823426c 2018-10-15 Resolved merge conflict
bb67682 2018-10-15  - Saving work on python module.
f513fff 2018-10-15 Expanded OutputStream class in Python
1536d88 2018-10-15 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
7d73185 2018-10-15  - Save work on SCF driver.
f30482a 2018-10-15 Minor change in python module
7afc343 2018-10-15 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
2255a06 2018-10-14  - Updated VeloxChem main python driver.
a081cbb 2018-10-14 Fix merge conflict in ERI test
2fa863b 2018-10-14 Minor update in ERI driver test
87ba55b 2018-10-14 Now compiles without mkl. Added (1) posix_memalign (2) cblas and lapacke header and (3) -DENABLE_MKL flag
8075a71 2018-10-14 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
0c8c13d 2018-10-14  - Updating spin-restricted Hatree-Fock matrix tests with H2O and H2Se.
865cd3f 2018-10-14  - Extending functionality of DenseDiagonalizer class.  - Extending functionality of CMemBlock class.
05085ef 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).
d8c92ef 2018-10-12 Exposed DenseMatrix methods
76ec07d 2018-10-12 Updated/Added ERI tests for H2O and H2Se
659870a 2018-10-12 Updated 1e integral tests
673442e 2018-10-12 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
f9da0ef 2018-10-12 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
3d7275a 2018-10-12  - Extending functionality of CDenseMatrix class.
1fc31d8 2018-10-12 Updated makefile config for GNU compiler
ea117c4 2018-10-12 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
76a74dd 2018-10-12 Exposed ElectronRepulsionIntegralsDriver and relevant stuff
f01bc2e 2018-10-12 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
b1cbdde 2018-10-12  - Fixed integrals distribution code for spin restricted closed-shell case.
44944f6 2018-10-12 Added ERI test for He atom
5d6fdb3 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.
79c28be 2018-10-12 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
96c80bd 2018-10-12  - Fixed  and improved J + K scheme in Fock matrix distrbutiion scheme.  - Added new functionality to CDenseMatrix and CAOFockMatrix classes.
c506dbe 2018-10-11 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
d76e8d6 2018-10-11 Exposed 1) denmat enum class and 2) AOFockMatrix constructor from AODensityMatrix
7fb1f55 2018-10-11  - Simplest implementation of J + K contraction scheme for spin restricted closed-shell Hatree-Fock. Code is not tested.
a77034d 2018-10-11  - Saving work on J+K matrix  contraction with restricted closed shell density.
5479894 2018-10-11  - Adding machinery required for AO Fock matrix construction.
673104e 2018-10-10 Exposed some AOFockMatrix method
0d6a51a 2018-10-10 Exposed AOFockMatrix to Python
51a77f1 2018-10-10  - Adding locking mechanism into CElectronRepulsionIntegralsDriver class.
9e584cf 2018-10-10  - Adding AO Fock matrix class for storing and manipulating AO Fock matrix data.
d32da9c 2018-10-09  - Finalized QQR screening scheme.
4cdfcae 2018-10-09  - Updating CGtoPairsBlock class by adding effective P center for contracted GTOs pairs.
dec6d1e 2018-10-07  - Enabling first level of screening in electron repulsion integrals computations.
33d6db1 2018-10-06 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
bd0dbd9 2018-10-06  - Finalizing introduction of screening in electron repulsion integrals computation code.
435b0db 2018-10-05  - Another update to primtive electron repulsion integrals code to introduce integrals screening.
fc354dc 2018-10-05  - Updating primitive electron repulsion integrals code to accomodate screening.
ccb7b83 2018-10-05 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
9f0230a 2018-10-05 Python module files are now in src/pymodule
32dad39 2018-10-04 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
7fff998 2018-10-04  - Adding unit test for compress methon in CGtoPairsBlock class.
79436e1 2018-10-04 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
656aaa6 2018-10-04 Python adoption: added python module veloxchem
9a70fdc 2018-10-04 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
d01493d 2018-10-04  - Adding Sadlej-pVTZ basis set to basis sets library.  - Extending functionality of QQ and QQR screening related classes.
a37d9e5 2018-10-04 Python adoption: fixed yaml file
ba8352d 2018-10-03 Python adoption: added VeloxChemMain.py and renamed the library as VeloxChemLib.so
0bb33bc 2018-10-03 Python adoption: removed CommandLineReader.cpp and updated AppManager constructor
2c7731f 2018-10-03 Python adoption: fixed makefile
711a22b 2018-10-03 Python adoption: 1) updated makefile and yaml task, 2) removed c++ main function
43f9b84 2018-09-30 empty commit to trigger tests
cdfc313 2018-09-30  - Prepare primitive electron repulsion integrals computation code for integrals screening.
422a4e2 2018-09-30  - Add integrals screener object into electron repulsion integrals code.
e2762da 2018-09-29  - Updating electron repulsion integrals screening machinery.
b31dc33 2018-09-23 updated python_tests and yaml file; removed integration_tests
848943b 2018-09-23  - Updated header of Boys function tables.
8bf42f9 2018-09-23  - Updated mpi::finalize to use int32_t and explicitly state true condition.  - Moving Boys function code into separate directory.
03ccd27 2018-09-23 added python unittests
c7ec290 2018-09-22 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
cf377e4 2018-09-22  - Saving work on QQ and QQR screening.
8edf6ff 2018-09-22 added OMP_NUM_THREADS for python test in yaml runner
acbd351 2018-09-22 some more checks in SADGuessDriver
cd8a3e4 2018-09-22 fix in mpi::initialized
a38b7dd 2018-09-22 some improvements in error handler
d977755 2018-09-21 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
5385950 2018-09-21 introduced a simple error handler
1e40bc3 2018-09-19 eliminated gnu compiler warnings in unit_tests
0767980 2018-09-19 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
175f648 2018-09-19 - Save work on CTwoIntsDistributor class.
43dfad0 2018-09-19  - Removing not used file.
8d5cb57 2018-09-19 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
e9f4ef5 2018-09-19 - Updated copyrigth statement.
90de761 2018-09-19 one-line change in InputData.cpp
5402cbd 2018-09-19 eliminated warnings from gcc 7.2
12ad618 2018-09-18 Add LICENSE
0420860 2018-09-18 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
2397a32 2018-09-18  - Save work on QQ and QQR screening.
7b22b36 2018-09-18 updated SADGuessDriverTest
b08e68b 2018-09-18 updated SADGuessDriverTest
6653a55 2018-09-18 updated SADGuessDriverTest
b109392 2018-09-18 added from_numpy and to_numpy methods for matrices
cad0213 2018-09-18 size checking and string method for AODensityMatrix
c2762cf 2018-09-18  - Forgot to add method for number of density matrices.
cd0f305 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.
9a35bab 2018-09-18  - Adding two electron integrals tests up to (dd|dd) type integrals.
459b64d 2018-09-17 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
75a2fa0 2018-09-17  - Adding more tests for two-electron integrals.
12a2439 2018-09-17 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
dbcfb09 2018-09-17 added from_numpy staticmethod for matrices
df507ad 2018-09-17  - Adding more google test cases for two electron integrals.
d9e8fff 2018-09-17 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
dfe2600 2018-09-17  - Fixed bug in computation of W coordinates for two electron computations.  - Adding test cases for SSSP two electron integrals.
d6e00d0 2018-09-17 added numpy ndarray for dense and 1e integral matrices
f9ff73c 2018-09-16 SAD guess is now a driver parallelized via openmp on master node
b6012e3 2018-09-16 added mkl_avx flag to Monkey config
314fed9 2018-09-16 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
daa178f 2018-09-16 exposed molecule/basis broadcast methods to python
c0dd22a 2018-09-16  - Adding test case for (ss|ss) integrals. Still looking for bug in some higher order integrals.
819a5ba 2018-09-15 updated AO ordering in SADGuess
f23191c 2018-09-15  - Minor charges to SADGuess routines avoid implicit conversion from size_t to int32_t.
803cae2 2018-09-15 minor changes in local variable names
28514cf 2018-09-15 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
7f8dcb2 2018-09-15  - Minor update to CTwoIntsDistributor and CGtoPairsBlock classes.
08d534d 2018-09-14 minor improvement in AssembleMatrices
818064b 2018-09-14 minor improvement in sad_guess helper function
8464cb7 2018-09-14 minor update in gpu detection output
97fb9c6 2018-09-14  - Adding minor update to CMolecular basis.  - Updated compilation for gitlab runners.  - Update of CTwoIntsDistributor class.
0391411 2018-09-14 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
fd7e842 2018-09-14  - Adding missing Google tests for dist1e enumerate.  - Minor functionality extension of fstr namespace.
c4eb196 2018-09-13 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
ee94eb6 2018-09-13 minor improvement and unit test
2b986a5 2018-09-13 added SAD initial guess
b02e452 2018-09-13  - Adding skeleton of CTwoIntsDistributor class for distributing two electron integrals into buffers or Fock matrices.
7f9d37d 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.
e337285 2018-09-13 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
583b568 2018-09-13 - Adding CDenseDiagonalizer class for handling symmetric real matrices diagonalization and computed eigenvalues/eigenvectors postprocessing.
bca73d1 2018-09-12 added unit tests for kinetic energy and nuclear potential 1e integrals on one molecule and two basis sets
0810f3d 2018-09-12 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
b67bff1 2018-09-12 minor change in src/python
826d2d0 2018-09-12 exposed kinetic energy and nuclear potential 1e integrals to python
5b3d9b0 2018-09-12  - Adding denblas namespace with functions implementing math operations on dense matrices.
f8111af 2018-09-12 added namespace for AssembleMatrices
c81ac66 2018-09-12 exposed assemble_overlap_matrices to python
3d68e07 2018-09-12 cleaned up src/python by splitting boost python source files
b0de0ad 2018-09-12 updated reference data (without screening) for 1e integral unit tests
a7171f5 2018-09-12 minor improvement in 1e integral unit tests
ebdd037 2018-09-12 added unit test for overlap integral on one molecule and two basis sets
9d243c3 2018-09-11 added unit tests for kinetic energy and nuclear potential integrals on two molecules and one basis set
6f1b527 2018-09-11 added unit test for KineticEnergy and NuclearPotential integrals
21fb498 2018-09-11 added unit test for overlap integrals on two molecules and one basis set
aadc6cb 2018-09-11 removed duplicate getString in math/DenseMatrix.hpp
4a87fc0 2018-09-11 fixed merge conflict in math/DenseMatrix.cpp and oneints/OverlapMatrix.cpp
5efa54c 2018-09-11 added unit test for CMolecule::getSubMolecule
c8c4b4f 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.
7efa518 2018-09-10 added getString method for DenseMatrix, using StringFormat
77ed117 2018-09-10  - First version of electron repulsion integrals evaluation code.
478a98c 2018-09-09  - Adding brahrrfunc namespace with horizontal recursion functions for bra side in electron repulsion integrals evaluation.
6d8fe85 2018-09-09 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
a678c90 2018-09-09  - Adding kethrrfunc namespace with horizontal recursion function for ket side in electron repulsion integrals evaluation.  - Updated interface to CBoysFunction class.
0200d40 2018-09-09 added -qoverride-limits flag in makefile setup
5584f60 2018-09-09 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
37ddf2a 2018-09-09 more tests in integration_tests
1077d87 2018-09-09 moved CAppManager create function to python/ExportVeloxChemMP.cpp
a4bf905 2018-09-09 (1) exposed overlap integral driver to python, (2) added sub-molecule from slicing, and (3) added string representation for overlap matrix
eded40b 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.
3bbcc5d 2018-09-07 added (1) minimal AO basis and (2) basis reader in python
f2afb8d 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.
6731c45 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.
37d3ea3 2018-08-30  - Adding splitting of CGtoPairsContainer into batches inside three-center integrals evaluation code.
e6130e5 2018-08-26  - Adding timing statistics to three-center electron repulsion integrals evaluation driver.
5be2307 2018-08-26  - Updated transformation routines in genfunc namespace.  - Cleaned up and completed raw three-center electron repulsion computation driver.
51b89f2 2018-08-26  - Completing horizontal recursion for three-center electron repulsion integrals.
e8c6e62 2018-08-26  - Adding vectorization to horizontal recursion functions.
7b43ddf 2018-08-26  - Adding t3hrrfunc namespace with horizontal recursion functions for three center electron repulsion integrals.
06cb6d7 2018-08-25  - Adding <cart|f(x)|cart> to <spher|f(x)|cart> transformation routine to genfunc namespace.
3719934 2018-08-25  - Adding contraction routine for three center integrals to genfunc namespace.
a20d05f 2018-08-24 - Completing vertical recursion implementation for three-center electron repulsion integrals.
9aaae33 2018-08-24  - Saving work on three-center electron repulsion integrals.
40d4409 2018-08-23  - Saving work on three-center electron repulsion integrals.
4fc5bdb 2018-08-23  - Adding t3erifunc namespace with vertical recursion functions for three-centet electron repulsion integrals.
7a131f3 2018-08-23  - Saving work on three center electron repulsion integrals.
d5e7ffa 2018-08-22  - Adding twointsfunc namespace with general two electron helper functions.
0be39fa 2018-08-21  - Adding unit tests for nuclear potential integrals.
4bb8e4c 2018-08-21  - Updated electronic and nuclear potential integrals evaluation code.
b28fac1 2018-08-21  - Update kinetic energy integrals evaluation code.
2daa203 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.
e242b77 2018-08-20  - Adding point to point communication function to mpi namespace.  - Updating COverlapMatrix class.
6b54fe7 2018-08-20  - Updating overlap integrals evaluation code to usage of dense martrices.
4bcb1e4 2018-08-19  - Extending functionality of several GTOs related classes.  - Fixing bug in CGtoContainer class.
309a59f 2018-08-18  - Extending functionality of CGtoContainer, CGtoPairsContainer classes.  - Adding new functions to mathfunc namespace.
edd247c 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.
8706851 2018-08-16  - Adding universal Coulomb fitting basis set for def2-XXX family of basis sets.
a7b0216 2018-08-16  - Adding CGtoPairsContainer class for storing vector of CGtoPairsBlock objects.
501f852 2018-08-15  - Adding CGtoPairsBlock class for storing GTO pairs information.
4aa2ed4 2018-08-12  - Adding epotrecfunc namespace with Obara-Saika recursion functions for electronic potential integrals.
2502d59 2018-08-10  - Save work on electronic potential integrals.
59a30d5 2018-08-09  - Saving work on electronic potential integrals.
e3cceca 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.
907c670 2018-08-09  - Adding missing unit tests for routines in intsfunc namespace.
854654f 2018-08-08  - Adding remaining unit tests for nuclear potential integrals.  - Fixing higher order Obara-Saika recursion for primitive nuclear potential integrals.
f7edc9c 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.
fb55abd 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.
eac926a 2018-08-05  - Adding CBoysFunction class with Boys function evaluator.
7dc902b 2018-08-04  - Adding CNuclearPotential matrix class for storing and manipulating nuclear potential matrix.
7fd7fe7 2018-08-04  - Adding unit tests for kinetic energy integrals.  - Small bug fixes in kinetic energy integrals evaluation code.
ad7f9cd 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.
8bacf88 2018-08-02  - Adding CThreeIndexes class for storing and manipulating with triple of indexes.
392a3ef 2018-08-02  - Adding sparse matrix memory storage optimization to CSparseMatrix class.
a61f46d 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.
ec18deb 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.
df30eed 2018-07-30  - Saving work on integrals distribution code.
00c44f6 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.
8bd6500 2018-07-29  - Adding missing autrogenerated functions for computation of primitive overlap integrals.
13b7266 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.
7d20631 2018-07-26  - Adding batch of autogenerated code for overlap integrals.  - Adding CTwoIndexes class for storing pair of indexes.
ba8d7d3 2018-07-24  - Adding experimental autogenerated code for overlap integrals, which modernizes GPUnCH code for more effective vectorization.
16ec425 2018-07-23  - Removing GPUnCH style functions from intsfunc namespace.  - Adding Google test cases for new subroutines in intsfunc namespace.
c682242 2018-07-23  - Adding VeloxChem tailored intsfunc subroutines.
4090681 2018-07-23  -  Updated  distances() function naming convention to conform to VeloxChem coding standards.
97f295a 2018-07-23  - Adding intsfunc namespace with generic functions used in various Obara-Saika recursion schemes.
5851ecb 2018-07-22  - Extending functionality of CGtoContainer and CGtoBlock classes.  - Adding skeleton of one-electron evaluation driver based on adapted GPUnCH code.
335938c 2018-07-22  - Adding COverlapIntegralsDriver class for computation of overlap integrals.
c794674 2018-07-22  - Adding COverlapMatrix matrix class for storing generic overlap matrix in sparse format.
d6ca993 2018-07-21  - Adding last three units tests for functions in gtorec namespace.
4d28cc1 2018-07-21  - Fixed bugs in primitive GTOs recursion scheme for GGA and MGGA.  - Adding unit tests for  functions in gtorec namespace.
2405cc8 2018-07-17  - Generalize MPI handling in grid driver class testing.
87524b8 2018-07-17  - Changed communicator type to make execution possible with ENABLE_MPI=1.
8571b45 2018-07-17  - Relax thresholds in numerical integration testing.
36d7738 2018-07-17  - Adding test case for CGridDriver class.  - Fixing atomic weights computation.
c6a9b92 2018-07-17  - Revert last change in path definition.
a7d69b3 2018-07-17  - Small fix for path.
b1094d5 2018-07-16  - Adding (aug)-cc-pVXZ (X=D,T) basis sets. Basis data generated by Xin Li from EMSL basis set library.
909289e 2018-07-16  - Extended functionality of CSparseVector class.
3325ccd 2018-07-10 - Adding CDenseMatrix class for storing dense matrix. - Adding CSparseVector class for storing sparse vector. - Extending functionality of CSparseMatrix class.
42ecfb7 2018-07-09  - Adding CSparseMatrix class for storing of sparse matrices.
fd5d4ca 2018-07-06  - Adding  CSparseMatrix class for storing sparse matrix data.  - Adding new functions for integer numbers to mathfunc namespace.
26eda5f 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.
ddbbd29 2018-07-04  - Adding genfunc namespace with generic functions operating on GTOs.  - Extending functionality of CGtoContainer class.
243c57f 2018-07-04  - Adding Makefiel setup for OSX (MAcBook with OpenMPI/Intel 18.0).  - Minor formatting changes to keep code in consistent style.
eb6c960 2018-07-03 Merge branch 'master' of https://gitlab.com/rinkevic/VeloxChemMP
043f1d6 2018-07-03  - Adding gtorec namespace with recursive GTO values computation routines.
39c16f5 2018-06-29 input/output classes in python
4a9b6b2 2018-06-28 updated makefile with GPU and PYTHON options
005894d 2018-06-28 updated MPI initialization and error handling
a801a39 2018-06-25 updated gpu detection output
c62a1ee 2018-06-23 updated gitlab yaml file and unittest config file
bbf973f 2018-06-22 added one small test
16a8f44 2018-06-22 GPU detection via CUDA
9144a3c 2018-06-22 simd compiles with GNU & MPICH
1df58ef 2018-05-26  - Removing CMM model from main branch.
32ccb1f 2018-05-25  - Minor extension of CCMMParameters class functionality.
dd520da 2018-05-24  - Adding CCMMParamReader class for reading CMM force field parameters.  - Adding CMM-FF-JENSEN force field file for Au and Ag.
b93ac54 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.
4588f6a 2018-05-22  - Adding support for property type jobs.  - Adding CPropertyPlasmon class for handling of classical CMM plasmon computation job.
0e17198 2018-05-21  - Adding CSphericalMomentum class storing information about spherical angular momentum.  - Generalize grid weights screening in CGridDriver class (thanks to Xin Li).
b6421a3 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.
a8cf212 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.
cdf5c34 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.
6ced693 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.
34d8b7e 2018-04-29  - Updating pack and pick methods for CMemBlock class.
3bc7bcd 2018-04-28  - Alternative implementation of pack method in CMemBlock class.
185fa07 2018-04-28  - Small fix to gather method in CMemBlock2D class.
878f337 2018-04-27  - Small updates.
b9bd473 2018-04-25  - Adding grid points screening and removing old grid generation scheme for CPU.
96fd6b1 2018-04-25  - Adding task based grid generation for CPU.
0621a38 2018-04-25  - Adding using more advanced memory management for ssf partitioning.
ca73bb8 2018-04-25  - Adding screening scheme into SSF partitioning function.  - Extending functionality CMolecule class.
38a3d89 2018-04-25  - Applying new code style.
f08eca0 2018-04-24  - Adding partfunc namespace with molecular grid partitioning functions.  - Adding CMolecularGrid class for handling of molecular grid.
e3a92db 2018-04-24  - Adding CLog3Quadrature class for handling Log3 (M4T2) radial quadrature generation.  - Adding functions to mathfunc namespace.
e26a578 2018-04-23  - Adding CLebedevLaikovQuadrature class for handling generation of angulat Lebedev-Laikov quadrature.
fe89081 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.
5a33559 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.
6a1cf71 2018-04-18  - Adding CChemicalElement class for managing data about chemical elements properties.
d6bf08d 2018-04-18  - Extending functionality of CMemBlock and CMemBlock2D classes.  -  Fixing small typo in mathfunc namespace.
59e644b 2018-04-17  - Adding missing header.
67449e8 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.
e1c3b9e 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.
6bba6ef 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.
4b72108 2018-04-12  - Fixing unit tests suite compilation with(out) MPI.
48f8f14 2018-04-12  - Adjust MPI handling during compilation.
ebf96c1 2018-04-12  - Initializing Velox Chem MP project.