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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vijay gopal chilkuri
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e802e8d8f2
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Added en_distance_rescaled derivatives vs e. #17
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2021-06-01 13:43:13 +05:30 |
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vijay gopal chilkuri
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b2995f3073
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Fixed typo in org block header. #17
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2021-06-01 13:27:38 +05:30 |
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vijay gopal chilkuri
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55d749f5c6
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First a function to take the derivative vs e coords. #17
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2021-06-01 13:00:26 +05:30 |
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vijay gopal chilkuri
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59f284d765
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Added variables and doc for derivatives of ee_distance_rescaled. #17
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2021-06-01 10:31:26 +05:30 |
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vijay gopal chilkuri
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43197f390a
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Changed variable kappa etc to rescaled_factor_kappa. #15
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2021-05-26 13:32:48 +05:30 |
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vijay gopal chilkuri
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7f9117434d
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Finished adding all rescaled distances. Need to add tests. #15
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2021-05-26 13:03:54 +05:30 |
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vijay gopal chilkuri
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c02d8871d8
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Function to calculate rescaled distances for elec-nucl. #15
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2021-05-26 12:52:28 +05:30 |
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vijay gopal chilkuri
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ef51934c7c
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Added kappa (distance rescale factor) to electron and nucleus structs along with tests. #15
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2021-05-26 11:59:03 +05:30 |
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2bbef647f5
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No bugs with Clang static analyzer
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2021-05-19 22:49:32 +02:00 |
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bbb6fac5db
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Added cppcheck
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2021-05-19 01:49:41 +02:00 |
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16595f898b
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Fixed Makefile
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2021-05-19 01:35:34 +02:00 |
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1504330500
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Added 'N' and 'T' in coord
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2021-05-19 00:28:56 +02:00 |
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d78890e31b
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Added eN distances
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2021-05-18 12:32:28 +02:00 |
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f2b109e14b
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Added nucleus
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2021-05-16 01:31:08 +02:00 |
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0fea378698
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Improve electron module
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2021-05-15 23:19:13 +02:00 |
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ee9e3c5b55
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Removed need for munit
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2021-05-11 16:47:22 +02:00 |
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d4711206f0
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Introduced qmckl.h in org files
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2021-05-11 13:57:23 +02:00 |
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c61556ef77
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Working on automake
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2021-05-11 11:45:49 +02:00 |
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