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mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-24 21:34:03 +01:00
Commit Graph

869 Commits

Author SHA1 Message Date
e5feaf9d0d Merge branch 'master' into trexio 2021-10-06 23:44:19 +02:00
af54e7a7dc Checking context in SM 2021-10-06 23:44:06 +02:00
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
97cdfa6df8 Prepare configure for trexio 2021-10-06 13:01:11 +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
71ad7abb7f Fixed #40 2021-10-06 10:35:43 +02:00
6d19d416fa
Merge branch 'master' into master 2021-10-06 09:34:45 +02:00
73c8400f0b
Merge pull request #31 from v1j4y/ao_mo_vj
MOs
2021-10-06 09:30:47 +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
72777cb6a0 Merge branch 'ao_mo_vj' into wf_det_grad_cof 2021-10-04 15:46:59 +02:00
v1j4y
5746487c2e Fixed ordering in Doc. #32 2021-10-04 15:46:47 +02:00
v1j4y
377ccf78e9 merge. 2021-10-04 15:46:02 +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
e180354cbc Added MOs for CHBrClF 2021-09-29 00:25:50 +02:00
1cf1956fa3 Merge branch 'master' of github.com:TREX-CoE/qmckl 2021-09-28 22:46:30 +02:00
92b425fe85 Merge branch 'master' of github.com:TREX-CoE/qmckl 2021-09-28 22:36:44 +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
vijay
eb15c66f6d
Merge pull request #37 from v1j4y/jastrow_update_vj
Jastrow add missing Tests
2021-09-27 11:30:59 +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
574ce713d2 Removed walk_num in AOs 2021-09-23 11:16:54 +02:00
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