v1j4y
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2735b31c12
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Added alpha and beta matrices for all quantities. #41
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2021-10-07 00:27:01 +02:00 |
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v1j4y
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13c9c9f358
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Added fortran interface for qmckl_invert. #41
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2021-10-07 00:26:35 +02:00 |
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af54e7a7dc
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Checking context in SM
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2021-10-06 23:44:06 +02:00 |
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v1j4y
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00d85528c5
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Added alpha and beta det matrices. #41
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2021-10-06 17:59:44 +02:00 |
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v1j4y
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cf394ce171
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Fixed bug in get_det_vgl, now compiles. #41
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2021-10-06 17:29:53 +02:00 |
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v1j4y
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5a280e877f
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removed pointer for type variable. #41
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2021-10-06 16:49:21 +02:00 |
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vijay
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e8be52e59b
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Merge branch 'master' into wf_det_grad_cof
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2021-10-06 10:39:13 +02:00 |
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v1j4y
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86ae704363
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Improved doc. #41
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2021-10-06 10:38:55 +02:00 |
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71ad7abb7f
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Fixed #40
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2021-10-06 10:35:43 +02:00 |
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6d19d416fa
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Merge branch 'master' into master
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2021-10-06 09:34:45 +02:00 |
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73c8400f0b
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Merge pull request #31 from v1j4y/ao_mo_vj
MOs
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2021-10-06 09:30:47 +02:00 |
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v1j4y
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d416c5dd77
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Working on calculation of inverse. #41
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2021-10-05 13:26:55 +02:00 |
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v1j4y
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bb21cbed69
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Working on matrix inv. #41
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2021-10-04 22:45:44 +02:00 |
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v1j4y
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59d4c91edf
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Updated name change to header files. #41
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2021-10-04 17:03:12 +02:00 |
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v1j4y
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77a6155bb0
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Renamed file. #41
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2021-10-04 16:53:15 +02:00 |
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v1j4y
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5e399a423e
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Added det struct to context. #41
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2021-10-04 16:52:13 +02:00 |
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v1j4y
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72777cb6a0
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Merge branch 'ao_mo_vj' into wf_det_grad_cof
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2021-10-04 15:46:59 +02:00 |
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v1j4y
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5746487c2e
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Fixed ordering in Doc. #32
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2021-10-04 15:46:47 +02:00 |
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v1j4y
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377ccf78e9
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merge.
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2021-10-04 15:46:02 +02:00 |
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v1j4y
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f3a3c8f0b1
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Improved doc for context. #32
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2021-10-04 15:43:41 +02:00 |
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v1j4y
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e425b24303
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Added context. #41
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2021-10-04 15:42:22 +02:00 |
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v1j4y
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90a560138d
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Initial commit. #41
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2021-10-04 09:54:34 +02:00 |
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v1j4y
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d8dea5e855
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Fixed test. #32
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2021-10-04 09:50:16 +02:00 |
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v1j4y
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0c0f8e53d0
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Added test for MO but deactivated because slow. #32
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2021-10-04 09:08:38 +02:00 |
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v1j4y
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4df8a5e066
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Fixed bug in mo_coef dimensions.
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2021-10-01 00:23:07 +02:00 |
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v1j4y
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f557035e28
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Fixed bug in mo_dims.
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2021-09-29 18:55:02 +02:00 |
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v1j4y
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296a2886ff
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Added reading actual mo coef for testing. #32
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2021-09-29 18:12:41 +02:00 |
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vijay
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5557187b0d
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Merge branch 'master' into ao_mo_vj
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2021-09-29 00:33:07 +02:00 |
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e180354cbc
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Added MOs for CHBrClF
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2021-09-29 00:25:50 +02:00 |
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1cf1956fa3
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2021-09-28 22:46:30 +02:00 |
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v1j4y
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25bb2fd97e
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Fixed dimensions in call to DGEMM. #32
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2021-09-27 23:36:11 +02:00 |
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v1j4y
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97749325b1
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Removed TransA and TransB.
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2021-09-27 22:37:51 +02:00 |
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v1j4y
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5220df5185
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Checking ao -> mo.
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2021-09-27 22:06:49 +02:00 |
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v1j4y
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d3311ec2d9
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Testing provide mo.
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2021-09-27 22:01:13 +02:00 |
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v1j4y
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922c52c36a
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Compiles locally. #32
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2021-09-27 18:41:01 +02:00 |
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v1j4y
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5a095c490d
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Check whether MO basis has been initialized before computations. #32
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2021-09-27 18:39:45 +02:00 |
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v1j4y
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c1c5a4a8aa
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Provided function to check for MO basis. #32
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2021-09-27 18:30:59 +02:00 |
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v1j4y
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ff124cb62c
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Deactivate mo test atm.
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2021-09-27 18:20:41 +02:00 |
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v1j4y
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a055732227
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Fixed bug and working on tests for MOs. #32
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2021-09-27 18:17:21 +02:00 |
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v1j4y
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ff5e7882d0
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Working on adding TransA and TransB to DGEMM. #32
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2021-09-27 18:16:51 +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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8db2c94d67
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Merge branch 'master' into ao_mo_vj
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2021-09-27 11:31:50 +02:00 |
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vijay
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eb15c66f6d
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Merge pull request #37 from v1j4y/jastrow_update_vj
Jastrow add missing Tests
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2021-09-27 11:30:59 +02:00 |
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v1j4y
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8463793114
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Fixed bug in factor_een_e_deriv_e. Now everything checks out.
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2021-09-27 11:27:49 +02:00 |
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v1j4y
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d19fa51ded
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Fixed bugs. Now gives the correct J_{een}.
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2021-09-27 10:58:20 +02:00 |
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574ce713d2
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Removed walk_num in AOs
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2021-09-23 11:16:54 +02:00 |
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d3188937f7
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Fix normalization in AOs
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2021-09-23 10:47:08 +02:00 |
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v1j4y
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3474987940
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deactivate factor_een test atm.
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2021-09-22 15:51:28 +02:00 |
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v1j4y
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b0a4d08ad8
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Fixed sub in een_rescaled_e.
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2021-09-22 15:47:39 +02:00 |
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v1j4y
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e4beaff674
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Test added for een_rescale_n_deriv_e.
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2021-09-22 12:20:39 +02:00 |
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