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807 Commits 16 Branches 9 Tags 96 MiB
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451 Commits

Author SHA1 Message Date
v1j4y
1d9d6b0f65 Added getter for determinant of psi. #41 2021-10-27 14:00:04 +02:00
v1j4y
466bd8c171 Added proper indices to drift vector. #41 2021-10-27 00:26:44 +02:00
v1j4y
1a3d37633a Added dimensions to drift vector. #41 2021-10-27 00:23:46 +02:00
v1j4y
1869756ea4 Verified Local energy with QMC=Chem for Be2. #41 2021-10-26 19:13:20 +02:00
v1j4y
a49e9151e5 Added access function for adjoint matrix of determinant. #41 2021-10-25 21:51:27 +02:00
v1j4y
5ea5e83c6c fixed debug comment. #41 2021-10-25 19:25:13 +02:00
v1j4y
a94f446dd0 Removed debug print. #41 2021-10-25 19:12:48 +02:00
v1j4y
3f181fa596 Added dependency for MOs in determinant. #41 2021-10-25 19:11:03 +02:00
v1j4y
e2a9f9d7bb Fixed bug in mo_vgl where ao_vgl was not given as dependency. #41 2021-10-25 18:45:06 +02:00
v1j4y
e80c8d51ed Added AO Normalization in trexio read. #41 2021-10-25 15:29:08 +02:00
v1j4y
a2e420e9a5 fixed blas . #41 2021-10-21 19:49:47 +02:00
v1j4y
9c68623e0e Merge branch 'wf_det_grad_cof' of https://github.com/v1j4y/qmckl into wf_det_grad_cof 2021-10-19 11:37:54 +02:00
v1j4y
b8886fee28 Removed walk_num from local energy mo_vgl. #41 2021-10-19 11:37:46 +02:00
vijay
5824b2f240
Merge branch 'master' into wf_det_grad_cof 2021-10-17 19:43:53 +02:00
Anthony Scemama
d36810ce37 Fix Fortran BLAS && -> .and. 2021-10-17 17:57:15 +02:00
v1j4y
2cca7c00dd All functions look good. Need real tests. #41 2021-10-15 14:38:44 +02:00
v1j4y
4e877810da Initialize local energy. #41 2021-10-15 14:00:36 +02:00
v1j4y
fade372e02 Added missing provider calls for ee_pot and en_pot. #41 2021-10-15 13:48:48 +02:00
v1j4y
4167f2a1c1 Added tests for ee_pot and en_pot. #41 2021-10-15 13:05:50 +02:00
v1j4y
0928f9ea14 Moved en_pot to electron. #41 2021-10-15 12:44:37 +02:00
Anthony Scemama
6d3eb35b7f style for documentation 2021-10-15 12:09:48 +02:00
v1j4y
df6a2ade60 Fixed merge. #41 2021-10-15 10:22:47 +02:00
vijay
5a44ce39c2
Merge branch 'master' into wf_det_grad_cof 2021-10-15 07:57:17 +02:00
Anthony Scemama
7538a879fc Fix documentation 2021-10-14 21:57:28 +02:00
Anthony Scemama
1a713455f8 Fixed DGEMM 2021-10-14 21:53:00 +02:00
Anthony Scemama
284145be65 Merge branch 'master' of github.com:TREX-CoE/qmckl 2021-10-14 21:44:02 +02:00
Anthony Scemama
2587a046de Fixed #48 2021-10-14 21:40:14 +02:00
Anthony Scemama
f8e80b2113 Remove unused variables 2021-10-14 18:54:48 +02:00
Anthony Scemama
acb034e88b Remove annoying warning in debug 2021-10-14 18:53:31 +02:00
v1j4y
c3f0348f6a Fixed merge. #41 2021-10-14 17:27:25 +02:00
vijay
07033b9b55
Merge branch 'master' into wf_det_grad_cof 2021-10-14 17:20:23 +02:00
Anthony Scemama
1e8e91b61b Minor changes in mo 2021-10-14 16:45:40 +02:00
Anthony Scemama
86c8187d7e Fix broken builds 2021-10-14 16:32:58 +02:00
Anthony Scemama
c4467abb28 Merge branch 'master' into trexio 2021-10-14 10:52:35 +02:00
Anthony Scemama
4e36bba278 Fixed distcheck with updated trexio 2021-10-14 10:50:51 +02:00
v1j4y
ed5ec3c729 Fixed ctx passing in e_pot. #41 2021-10-13 18:27:04 +02:00
v1j4y
64b30dc10e Added elec date for en_pot. #41 2021-10-13 18:26:45 +02:00
v1j4y
cff6b8a47a Added dimension of en_pot in definition. #41 2021-10-13 18:21:59 +02:00
v1j4y
a6e625016c Added provider to repulsion in e_pot. #41 2021-10-13 18:13:13 +02:00
v1j4y
ca61af7a3d Added providers for ee_pot and en_pot for e_pot. #41 2021-10-13 18:07:15 +02:00
v1j4y
7bf52f0e01 Fixed provider for potential energy. #41 2021-10-13 18:02:28 +02:00
v1j4y
dcc5f09724 Fixed provider for local_energy. #41 2021-10-13 17:56:33 +02:00
v1j4y
ca5c332d85 Fixed initialization of det_adj and det_value matrices. #41 2021-10-13 16:55:12 +02:00
v1j4y
578bc43268 Fix tests for det_inv_matrix. #41 2021-10-13 16:44:19 +02:00
v1j4y
befc1a75fa Fix bug in det_inv_matrix dimension. #41 2021-10-13 16:44:00 +02:00
vijay
19b4f93a0b
Merge branch 'master' into wf_det_grad_cof 2021-10-13 16:18:21 +02:00
Aurélien Delval
3cf86817f4
Fix merge issue with qmckl_ao.org 2021-10-13 15:01:23 +02:00
Aurélien Delval
c84deac647
Merge branch 'master' into master 2021-10-13 14:11:07 +02:00
Pablo de Oliveira Castro
9c2d01b33d
Typo in orgmode table 2021-10-13 13:19:35 +02:00
Pablo Oliveira
1859a2b6d7 Fix indentation 2021-10-13 12:03:18 +02:00
Pablo Oliveira
4f2e8b6d8e Update determinant in the SM+WB splitting versions 2021-10-13 11:55:20 +02:00
Pablo Oliveira
9ca88679f9 Update determinant in Woodbury 3x3 2021-10-13 10:51:42 +02:00
Pablo Oliveira
94e9b13963 Update determinant in Woodbury 2x2 and fix tests 2021-10-13 10:45:54 +02:00
Pablo Oliveira
b05390a273 Update determinant in qmckl_sherman_morrison 2021-10-13 10:31:24 +02:00
Anthony Scemama
6afb78429a Added new test 2021-10-13 10:10:09 +02:00
v1j4y
1efd6183d5 Fixed dimensions in tests. #41 2021-10-12 19:41:44 +02:00
v1j4y
713be68c2b Working on tests for determinant. #41 2021-10-12 18:55:34 +02:00
v1j4y
b53b4afeab Fixed bug in size of mo_index list. #41 2021-10-12 13:21:47 +02:00
v1j4y
2cf5366108 removed fermi_num. #41 2021-10-12 13:08:04 +02:00
v1j4y
8f550ab106 removed print. #41 2021-10-12 12:59:17 +02:00
v1j4y
eff9ed7954 Working on tests for determinants.#41 2021-10-12 12:58:53 +02:00
Anthony Scemama
f43a4ebff8 Reading MOs from TREXIO. Modified MOs API 2021-10-12 00:10:01 +02:00
vijay
f13d45f82f
Merge branch 'master' into master 2021-10-11 23:31:51 +02:00
Anthony Scemama
e620e78938 Basis read from trexio 2021-10-11 23:26:12 +02:00
v1j4y
5a875cbd2e Corrected merge. #41 2021-10-11 23:15:11 +02:00
vijay
db7ceaddba
Merge branch 'master' into wf_det_grad_cof 2021-10-11 23:02:09 +02:00
Anthony Scemama
ecfe58a966 Fixed cppcheck in AOs 2021-10-11 22:53:50 +02:00
Anthony Scemama
713008097a Merge branch 'master' into trexio 2021-10-11 22:43:39 +02:00
v1j4y
7c58d89626 Implemented drift vector. #41 2021-10-11 21:40:54 +02:00
v1j4y
edc6e0a4f6 Added doc for the three energies. #41 2021-10-11 18:48:48 +02:00
v1j4y
1be1317210 Added local energy. #41 2021-10-11 18:39:18 +02:00
v1j4y
131e510291 Removed walk_num from MO dims. #41 2021-10-11 18:32:00 +02:00
v1j4y
faba6a0cdc Bug fix for modims. 2021-10-11 18:27:58 +02:00
Anthony Scemama
97e5392f5f Added 1 function in trexio 2021-10-11 18:15:31 +02:00
v1j4y
5e67d1a0a2 Done potential energy. #41 2021-10-11 17:47:19 +02:00
v1j4y
9d542238e3 Finished KE. #41 2021-10-11 17:37:25 +02:00
Anthony Scemama
5989eaac36 Added some functions for TREXIO basis 2021-10-11 17:35:40 +02:00
Anthony Scemama
15d07b89a4 get functions in AO return error code 2021-10-11 17:35:15 +02:00
v1j4y
9722f09221 Add org file. #41 2021-10-11 16:12:14 +02:00
v1j4y
705af0b084 Working on local energy. #41 2021-10-11 16:06:23 +02:00
v1j4y
2b54d2bdf6 Added sign for V_en term. #41 2021-10-11 14:10:13 +02:00
Anthony Scemama
890e2de57d Merge branch 'master' into trexio 2021-10-11 12:14:15 +02:00
Anthony Scemama
0537b35536 Nucleus in trexio 2021-10-11 12:11:22 +02:00
v1j4y
88178c5efa Added electron and nucleus potential. #41 2021-10-11 11:34:42 +02:00
vijay
ccd179397b
Merge branch 'master' into master 2021-10-11 10:07:59 +02:00
v1j4y
2959281a10 Removed qmckl_blas_func header. #41 2021-10-11 10:04:27 +02:00
vijay
883774dba4
Merge branch 'master' into wf_det_grad_cof 2021-10-11 09:56:29 +02:00
Francois Coppens
cd978e31d7 Repeated fixes for the rest of the kernels. 
- Context no longer corrupted due to inconsistent interface
- No longer any need for manual explicit trailing underscore in the function names of the C-source to compensate for the unnecessary C-interface in fortran.
- All tests pass.
 2021-10-09 22:23:12 +02:00
Francois Coppens
6437591b66 Fixed 
- context (and other variables) passing between C-C. Can now passed by value.
- removed unnecessary Fortran C-interface; trailing underscore in C-function no longer necessary
- renamed C-function and Fortran-interface to C-function from qmckl_sherman_morrison_c_/qmckl_sherman_morrison to qmckl_sherman_morrison/qmckl_sherman_morrison
- removed unneccesary artificial pointer variables in qmckl_sherman_morrison and pass them by value.
 2021-10-08 18:03:11 +02:00
v1j4y
3668851412 Improved calculation of MOs with one big dgemm. #41 2021-10-08 00:56:00 +02:00
v1j4y
fe72422918 Added det value and adjoint. #41 2021-10-07 14:13:40 +02:00
v1j4y
d24f268369 Added test for invert. #41 2021-10-07 14:01:40 +02:00
v1j4y
2735b31c12 Added alpha and beta matrices for all quantities. #41 2021-10-07 00:27:01 +02:00
v1j4y
13c9c9f358 Added fortran interface for qmckl_invert. #41 2021-10-07 00:26:35 +02:00
Anthony Scemama
e5feaf9d0d Merge branch 'master' into trexio 2021-10-06 23:44:19 +02:00
Anthony Scemama
af54e7a7dc Checking context in SM 2021-10-06 23:44:06 +02:00
Anthony Scemama
9d67a29122 Read electrons from trexio 2021-10-06 23:34:58 +02:00
v1j4y
00d85528c5 Added alpha and beta det matrices. #41 2021-10-06 17:59:44 +02:00
v1j4y
cf394ce171 Fixed bug in get_det_vgl, now compiles. #41 2021-10-06 17:29:53 +02:00
v1j4y
5a280e877f removed pointer for type variable. #41 2021-10-06 16:49:21 +02:00
vijay
e8be52e59b
Merge branch 'master' into wf_det_grad_cof 2021-10-06 10:39:13 +02:00
v1j4y
86ae704363 Improved doc. #41 2021-10-06 10:38:55 +02:00
Anthony Scemama
71ad7abb7f Fixed #40 2021-10-06 10:35:43 +02:00
Anthony Scemama
6d19d416fa
Merge branch 'master' into master 2021-10-06 09:34:45 +02:00
v1j4y
d416c5dd77 Working on calculation of inverse. #41 2021-10-05 13:26:55 +02:00
v1j4y
bb21cbed69 Working on matrix inv. #41 2021-10-04 22:45:44 +02:00
v1j4y
59d4c91edf Updated name change to header files. #41 2021-10-04 17:03:12 +02:00
v1j4y
77a6155bb0 Renamed file. #41 2021-10-04 16:53:15 +02:00
v1j4y
5e399a423e Added det struct to context. #41 2021-10-04 16:52:13 +02:00
v1j4y
5746487c2e Fixed ordering in Doc. #32 2021-10-04 15:46:47 +02:00
v1j4y
f3a3c8f0b1 Improved doc for context. #32 2021-10-04 15:43:41 +02:00
v1j4y
e425b24303 Added context. #41 2021-10-04 15:42:22 +02:00
v1j4y
90a560138d Initial commit. #41 2021-10-04 09:54:34 +02:00
v1j4y
d8dea5e855 Fixed test. #32 2021-10-04 09:50:16 +02:00
v1j4y
0c0f8e53d0 Added test for MO but deactivated because slow. #32 2021-10-04 09:08:38 +02:00
v1j4y
4df8a5e066 Fixed bug in mo_coef dimensions. 2021-10-01 00:23:07 +02:00
v1j4y
f557035e28 Fixed bug in mo_dims. 2021-09-29 18:55:02 +02:00
v1j4y
296a2886ff Added reading actual mo coef for testing. #32 2021-09-29 18:12:41 +02:00
vijay
5557187b0d
Merge branch 'master' into ao_mo_vj 2021-09-29 00:33:07 +02:00
Anthony Scemama
e180354cbc Added MOs for CHBrClF 2021-09-29 00:25:50 +02:00
Anthony Scemama
1cf1956fa3 Merge branch 'master' of github.com:TREX-CoE/qmckl 2021-09-28 22:46:30 +02:00
v1j4y
25bb2fd97e Fixed dimensions in call to DGEMM. #32 2021-09-27 23:36:11 +02:00
v1j4y
97749325b1 Removed TransA and TransB. 2021-09-27 22:37:51 +02:00
v1j4y
5220df5185 Checking ao -> mo. 2021-09-27 22:06:49 +02:00
v1j4y
d3311ec2d9 Testing provide mo. 2021-09-27 22:01:13 +02:00
v1j4y
922c52c36a Compiles locally. #32 2021-09-27 18:41:01 +02:00
v1j4y
5a095c490d Check whether MO basis has been initialized before computations. #32 2021-09-27 18:39:45 +02:00
v1j4y
c1c5a4a8aa Provided function to check for MO basis. #32 2021-09-27 18:30:59 +02:00
v1j4y
ff124cb62c Deactivate mo test atm. 2021-09-27 18:20:41 +02:00
v1j4y
a055732227 Fixed bug and working on tests for MOs. #32 2021-09-27 18:17:21 +02:00
v1j4y
ff5e7882d0 Working on adding TransA and TransB to DGEMM. #32 2021-09-27 18:16:51 +02:00
v1j4y
a52d6683cc Allow 0 beta electrons. #32 2021-09-27 17:18:43 +02:00
vijay
8db2c94d67
Merge branch 'master' into ao_mo_vj 2021-09-27 11:31:50 +02:00
v1j4y
8463793114 Fixed bug in factor_een_e_deriv_e. Now everything checks out. 2021-09-27 11:27:49 +02:00
v1j4y
d19fa51ded Fixed bugs. Now gives the correct J_{een}. 2021-09-27 10:58:20 +02:00
Anthony Scemama
574ce713d2 Removed walk_num in AOs 2021-09-23 11:16:54 +02:00
Anthony Scemama
d3188937f7 Fix normalization in AOs 2021-09-23 10:47:08 +02:00
v1j4y
3474987940 deactivate factor_een test atm. 2021-09-22 15:51:28 +02:00
v1j4y
b0a4d08ad8 Fixed sub in een_rescaled_e. 2021-09-22 15:47:39 +02:00
v1j4y
e4beaff674 Test added for een_rescale_n_deriv_e. 2021-09-22 12:20:39 +02:00
v1j4y
06c02101e4 Test added for een_rescale_e_deriv_e. 2021-09-22 11:42:45 +02:00
v1j4y
3fcccef686 Checking the build. 2021-09-21 12:43:23 +02:00
v1j4y
54e1b2af31 Working on remaining tests. 2021-09-21 12:05:03 +02:00
v1j4y
99cf1cfca0 Cleaned some tests. 2021-09-21 11:52:46 +02:00
Anthony Scemama
3f0b8414ec Merge branch 'master' of github.com:TREX-CoE/qmckl 2021-09-21 09:56:13 +02:00
vijay
6dd5736845
Merge branch 'master' into ao_mo_vj 2021-09-19 16:37:09 +02:00
Francois Coppens
0a179be8f3 - Regularised function declarations argument syntax. 
- Added asserts in test to check for NULL pointers.
 2021-09-18 18:07:05 +02:00
Francois Coppens
908e52b855 All Fortran interfaces to C/C++ added and tested. Library and tests compile smoothly. 2021-09-16 17:24:19 +02:00
Francois Coppens
c9e6bcdab1 Almost done with fixing interfaces. 2021-09-16 13:44:12 +02:00
v1j4y
3fa60a3009 Implemented MOs. Needs testing. #32 2021-09-15 18:30:41 +02:00