vijay
5824b2f240
Merge branch 'master' into wf_det_grad_cof
2021-10-17 19:43:53 +02:00
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
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
7538a879fc
Fix documentation
2021-10-14 21:57:28 +02:00
1a713455f8
Fixed DGEMM
2021-10-14 21:53:00 +02:00
284145be65
Merge branch 'master' of github.com:TREX-CoE/qmckl
2021-10-14 21:44:02 +02:00
2587a046de
Fixed #48
2021-10-14 21:40:14 +02:00
f8e80b2113
Remove unused variables
2021-10-14 18:54:48 +02:00
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
1e8e91b61b
Minor changes in mo
2021-10-14 16:45:40 +02:00
86c8187d7e
Fix broken builds
2021-10-14 16:32:58 +02:00
c4467abb28
Merge branch 'master' into trexio
2021-10-14 10:52:35 +02:00
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
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
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
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
ecfe58a966
Fixed cppcheck in AOs
2021-10-11 22:53:50 +02:00
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
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
5989eaac36
Added some functions for TREXIO basis
2021-10-11 17:35:40 +02:00
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
890e2de57d
Merge branch 'master' into trexio
2021-10-11 12:14:15 +02:00
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
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
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
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
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
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
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
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
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
Francois Coppens
51bddd0864
- Added Fortran- and C-interface blocks in Naive Sherman Morrison section.
...
- Changed the name qmckl_sherman_morrison_c to qmckl_sherman_morrison_c_ to compensate for added '_' by Fortran compiler.
2021-09-15 10:52:00 +02:00
Francois Coppens
37a408c9dd
Add fortran interface
2021-09-14 15:08:26 +02:00
v1j4y
65a9b79b7c
Added Properties for interface auto generation.
2021-09-14 12:13:17 +02:00
Pablo de Oliveira Castro
7a082a44eb
Merge branch 'master' into master
2021-09-13 08:16:33 +02:00
Francois Coppens
36f930b8f7
- Removed AM_FCFLAGS = -fno-underscoring from Makefile.am again.
...
- Removed all Fortran code from the org/qmckl_sherman_morrison_woodbury.org file to prevent the appearance of *_ symbol names in libqmckl.so due to the use of Fortran compiler.
- Removed all compiler warings due to imlpicit call to fabs() by including math.h
- Removed all the cppcheck warnings of unsused variables by casting return-value function calls to void when the return value is not used. #25
2021-09-10 17:29:40 +02:00
5bedc582b5
Merge branch 'master' of github.com:TREX-CoE/qmckl
2021-09-09 09:32:40 +02:00
007ae2f9a4
Comments
2021-09-09 09:32:36 +02:00
François Coppens
004ec2a2a7
Merge branch 'TREX-CoE:master' into sherman-morrison-woodbury
2021-09-08 16:51:38 +02:00
v1j4y
42639bcbff
Added a TODO. #32
2021-09-07 16:43:25 +02:00
v1j4y
a41c67b94f
Working on qmckl_dgemm.
2021-09-07 16:36:26 +02:00
