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edf40dc6ff
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Introduced many tests
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2024-12-13 01:13:54 +01:00 |
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83dea2b773
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Fix warnings with Cray ftn
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2024-02-23 11:56:28 +01:00 |
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6939891ac3
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Bug in J_gl
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2023-09-14 17:41:45 +02:00 |
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cbc8b9bd58
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Fixes in Fortran interface
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2023-09-11 17:05:41 +02:00 |
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c0131d5da4
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Improved en_distance
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2023-03-14 19:13:49 +01:00 |
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3f33db6887
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Transposed en_distance
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2023-03-13 15:32:35 +01:00 |
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v1j4y
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77d399f460
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Fixed error message.
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2022-10-09 00:04:03 +02:00 |
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368604633d
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Moved rescale factors in Jastrow, removed kappa from names
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2022-09-09 13:55:07 +02:00 |
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9f4731ff94
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Make eN scaling nucleus-specific
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2022-09-08 14:05:09 +02:00 |
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725e488199
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Fortran interface for qmckl_last_error
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2022-08-10 16:19:33 +02:00 |
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60ef0dc7a6
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Redesign walkers
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2022-08-07 15:28:00 +02:00 |
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6ba83ee33f
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Avoid duplicate storage of constant parameters in nucleus and electron
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2022-07-08 09:43:42 +02:00 |
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ce1aeb324d
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Change point API to make it consistent for Python
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2022-05-20 19:57:01 +02:00 |
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6fb261d635
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warnings
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2022-04-05 11:15:42 +02:00 |
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dd045452f6
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Fixed documentation
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2022-04-04 17:30:38 +02:00 |
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e90e9a531c
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Added HPC version of polynomials
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2022-02-16 15:14:41 +01:00 |
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v1j4y
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1bb1e1f7d3
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Fix bug in calculation of en_distance_rescaled_deriv_e.
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2022-02-11 15:50:58 +01:00 |
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0c9a50a681
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Introduced points in electron
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2022-01-26 17:07:59 +01:00 |
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4b36005ca0
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Added vectors and matrices in nucleus
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2022-01-23 19:07:27 +01:00 |
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91946f3ec4
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Added size_max to elec_coord
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2022-01-17 16:09:41 +01:00 |
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ba0c93d015
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Bug in finalization of MO basis
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2022-01-17 15:54:21 +01:00 |
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53e2e7bb05
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All tests pass without trexio
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2022-01-06 02:28:13 +01:00 |
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v1j4y
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cd0db55f9d
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Added cutoff for the calculation of PE. #41
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2021-10-29 08:44:53 +02:00 |
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v1j4y
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1869756ea4
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Verified Local energy with QMC=Chem for Be2. #41
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2021-10-26 19:13:20 +02:00 |
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v1j4y
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fade372e02
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Added missing provider calls for ee_pot and en_pot. #41
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2021-10-15 13:48:48 +02:00 |
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v1j4y
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4167f2a1c1
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Added tests for ee_pot and en_pot. #41
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2021-10-15 13:05:50 +02:00 |
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v1j4y
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0928f9ea14
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Moved en_pot to electron. #41
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2021-10-15 12:44:37 +02:00 |
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vijay
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5a44ce39c2
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Merge branch 'master' into wf_det_grad_cof
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2021-10-15 07:57:17 +02:00 |
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2587a046de
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Fixed #48
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2021-10-14 21:40:14 +02:00 |
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v1j4y
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5e67d1a0a2
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Done potential energy. #41
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2021-10-11 17:47:19 +02:00 |
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v1j4y
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88178c5efa
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Added electron and nucleus potential. #41
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2021-10-11 11:34:42 +02:00 |
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v1j4y
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a52d6683cc
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Allow 0 beta electrons. #32
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2021-09-27 17:18:43 +02:00 |
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vijay
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cf9c3c0e3d
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Merge branch 'master' into jastrow_vj
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2021-07-08 10:10:13 +05:30 |
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vijay gopal chilkuri
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a7c1fe526e
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Working on factor_een. #22
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2021-07-07 11:23:04 +05:30 |
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vijay gopal chilkuri
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2af6e36252
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Reinstated all tests. #22
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2021-07-06 21:29:42 +05:30 |
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vijay gopal chilkuri
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0f761ae86c
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Working on factor_en_deriv_e. #22
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2021-07-06 16:20:17 +05:30 |
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vijay
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9b5c14b284
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Merge branch 'master' into jastrow_vj
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2021-07-05 18:34:38 +05:30 |
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f9219ad204
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Added fortran interfaces
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2021-07-04 15:19:57 +02:00 |
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04ed140e85
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Added missing Fortran interfaces
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2021-06-27 15:48:46 +02:00 |
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vijay gopal chilkuri
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a0087ee4f2
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Merge branch 'rescaled_deriv_vj' into chameleon_build_vj
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2021-06-23 11:31:07 +05:30 |
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vijay gopal chilkuri
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5a9f6da803
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Renamed nucleus_kappa to rescale_factor_kappa after merge. #17
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2021-06-23 11:22:02 +05:30 |
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f8cb4d5ec4
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Merge branch 'master' into rescaled_deriv_vj
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2021-06-22 22:45:13 +02:00 |
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vijay gopal chilkuri
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2ef767faaf
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Fixed format in context definition for electrons. #17
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2021-06-22 21:05:18 +05:30 |
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vijay gopal chilkuri
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4d7e334da7
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Fixed format in context definition for electrons. #20
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2021-06-22 21:03:39 +05:30 |
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vijay gopal chilkuri
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1bbded3153
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Added doc for en distances. #17
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2021-06-22 18:28:42 +05:30 |
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vijay gopal chilkuri
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fc8cb4a5a8
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Added proper tests for ee and en rescaled distances. #17
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2021-06-22 18:26:05 +05:30 |
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4bcb9b980c
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Implemented AO primitives
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2021-06-10 23:54:39 +02:00 |
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4ae5517641
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Working on AOs
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2021-06-10 00:10:19 +02:00 |
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8090edc771
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Fix AO tests
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2021-06-03 22:34:23 +02:00 |
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vijay gopal chilkuri
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45670c83d6
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Improved doc. #17
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2021-06-01 13:45:09 +05:30 |
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