348 Commits

Author	SHA1	Message	Date
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
v1j4y	eaede28a73	Tests pass for qmckl_dgemm. #32.	2021-09-15 16:21:42 +02:00
v1j4y	cf3550b6b7	Fixed some bugs, now compiles.	2021-09-15 11:55:45 +02:00
vijay	61751c307f	Merge branch 'master' into ao_mo_vj	2021-09-15 11:21:21 +02:00