|
|
83dea2b773
|
Fix warnings with Cray ftn
|
2024-02-23 11:56:28 +01:00 |
|
|
|
6939891ac3
|
Bug in J_gl
|
2023-09-14 17:41:45 +02:00 |
|
|
|
cbc8b9bd58
|
Fixes in Fortran interface
|
2023-09-11 17:05:41 +02:00 |
|
|
|
c0131d5da4
|
Improved en_distance
|
2023-03-14 19:13:49 +01:00 |
|
|
|
3f33db6887
|
Transposed en_distance
|
2023-03-13 15:32:35 +01:00 |
|
v1j4y
|
77d399f460
|
Fixed error message.
|
2022-10-09 00:04:03 +02:00 |
|
|
|
368604633d
|
Moved rescale factors in Jastrow, removed kappa from names
|
2022-09-09 13:55:07 +02:00 |
|
|
|
9f4731ff94
|
Make eN scaling nucleus-specific
|
2022-09-08 14:05:09 +02:00 |
|
|
|
725e488199
|
Fortran interface for qmckl_last_error
|
2022-08-10 16:19:33 +02:00 |
|
|
|
60ef0dc7a6
|
Redesign walkers
|
2022-08-07 15:28:00 +02:00 |
|
|
|
6ba83ee33f
|
Avoid duplicate storage of constant parameters in nucleus and electron
|
2022-07-08 09:43:42 +02:00 |
|
|
|
ce1aeb324d
|
Change point API to make it consistent for Python
|
2022-05-20 19:57:01 +02:00 |
|
|
|
6fb261d635
|
warnings
|
2022-04-05 11:15:42 +02:00 |
|
|
|
dd045452f6
|
Fixed documentation
|
2022-04-04 17:30:38 +02:00 |
|
|
|
e90e9a531c
|
Added HPC version of polynomials
|
2022-02-16 15:14:41 +01:00 |
|
v1j4y
|
1bb1e1f7d3
|
Fix bug in calculation of en_distance_rescaled_deriv_e.
|
2022-02-11 15:50:58 +01:00 |
|
|
|
0c9a50a681
|
Introduced points in electron
|
2022-01-26 17:07:59 +01:00 |
|
|
|
4b36005ca0
|
Added vectors and matrices in nucleus
|
2022-01-23 19:07:27 +01:00 |
|
|
|
91946f3ec4
|
Added size_max to elec_coord
|
2022-01-17 16:09:41 +01:00 |
|
|
|
ba0c93d015
|
Bug in finalization of MO basis
|
2022-01-17 15:54:21 +01:00 |
|
|
|
53e2e7bb05
|
All tests pass without trexio
|
2022-01-06 02:28:13 +01:00 |
|
v1j4y
|
cd0db55f9d
|
Added cutoff for the calculation of PE. #41
|
2021-10-29 08:44:53 +02:00 |
|
v1j4y
|
1869756ea4
|
Verified Local energy with QMC=Chem for Be2. #41
|
2021-10-26 19:13:20 +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 |
|
vijay
|
5a44ce39c2
|
Merge branch 'master' into wf_det_grad_cof
|
2021-10-15 07:57:17 +02:00 |
|
|
|
2587a046de
|
Fixed #48
|
2021-10-14 21:40:14 +02:00 |
|
v1j4y
|
5e67d1a0a2
|
Done potential energy. #41
|
2021-10-11 17:47:19 +02:00 |
|
v1j4y
|
88178c5efa
|
Added electron and nucleus potential. #41
|
2021-10-11 11:34:42 +02:00 |
|
v1j4y
|
a52d6683cc
|
Allow 0 beta electrons. #32
|
2021-09-27 17:18:43 +02:00 |
|
vijay
|
cf9c3c0e3d
|
Merge branch 'master' into jastrow_vj
|
2021-07-08 10:10:13 +05:30 |
|
vijay gopal chilkuri
|
a7c1fe526e
|
Working on factor_een. #22
|
2021-07-07 11:23:04 +05:30 |
|
vijay gopal chilkuri
|
2af6e36252
|
Reinstated all tests. #22
|
2021-07-06 21:29:42 +05:30 |
|
vijay gopal chilkuri
|
0f761ae86c
|
Working on factor_en_deriv_e. #22
|
2021-07-06 16:20:17 +05:30 |
|
vijay
|
9b5c14b284
|
Merge branch 'master' into jastrow_vj
|
2021-07-05 18:34:38 +05:30 |
|
|
|
f9219ad204
|
Added fortran interfaces
|
2021-07-04 15:19:57 +02:00 |
|
|
|
04ed140e85
|
Added missing Fortran interfaces
|
2021-06-27 15:48:46 +02:00 |
|
vijay gopal chilkuri
|
a0087ee4f2
|
Merge branch 'rescaled_deriv_vj' into chameleon_build_vj
|
2021-06-23 11:31:07 +05:30 |
|
vijay gopal chilkuri
|
5a9f6da803
|
Renamed nucleus_kappa to rescale_factor_kappa after merge. #17
|
2021-06-23 11:22:02 +05:30 |
|
|
|
f8cb4d5ec4
|
Merge branch 'master' into rescaled_deriv_vj
|
2021-06-22 22:45:13 +02:00 |
|
vijay gopal chilkuri
|
2ef767faaf
|
Fixed format in context definition for electrons. #17
|
2021-06-22 21:05:18 +05:30 |
|
vijay gopal chilkuri
|
4d7e334da7
|
Fixed format in context definition for electrons. #20
|
2021-06-22 21:03:39 +05:30 |
|
vijay gopal chilkuri
|
1bbded3153
|
Added doc for en distances. #17
|
2021-06-22 18:28:42 +05:30 |
|
vijay gopal chilkuri
|
fc8cb4a5a8
|
Added proper tests for ee and en rescaled distances. #17
|
2021-06-22 18:26:05 +05:30 |
|
|
|
4bcb9b980c
|
Implemented AO primitives
|
2021-06-10 23:54:39 +02:00 |
|
|
|
4ae5517641
|
Working on AOs
|
2021-06-10 00:10:19 +02:00 |
|
|
|
8090edc771
|
Fix AO tests
|
2021-06-03 22:34:23 +02:00 |
|
vijay gopal chilkuri
|
45670c83d6
|
Improved doc. #17
|
2021-06-01 13:45:09 +05:30 |
|
vijay gopal chilkuri
|
e802e8d8f2
|
Added en_distance_rescaled derivatives vs e. #17
|
2021-06-01 13:43:13 +05:30 |
|
