262 Commits

Author	SHA1	Message	Date
v1j4y	eff9ed7954	Working on tests for determinants.#41	2021-10-12 12:58:53 +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
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
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
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
v1j4y	88178c5efa	Added electron and nucleus potential. #41	2021-10-11 11:34:42 +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	af54e7a7dc	Checking context in SM	2021-10-06 23:44:06 +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
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