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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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6fb261d635
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warnings
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2022-04-05 11:15:42 +02:00 |
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731fded4a8
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warnings
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2022-04-05 11:03:30 +02:00 |
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5e35df226a
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Fortran interface
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2022-02-27 11:18:26 +01:00 |
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73399e24ec
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Fix fortran strings in trexio interface
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2022-02-18 01:24:37 +01:00 |
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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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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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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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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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64b30dc10e
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Added elec date for en_pot. #41
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2021-10-13 18:26:45 +02:00 |
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v1j4y
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cff6b8a47a
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Added dimension of en_pot in definition. #41
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2021-10-13 18:21:59 +02:00 |
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v1j4y
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2b54d2bdf6
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Added sign for V_en term. #41
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2021-10-11 14:10:13 +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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2627368c54
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Added Fortran interfaces
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2021-06-23 23:58:28 +02:00 |
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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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4bcb9b980c
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Implemented AO primitives
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2021-06-10 23:54:39 +02:00 |
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d88ade486b
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Clean cppcheck
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2021-06-03 01:48:26 +02:00 |
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vijay gopal chilkuri
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7924600602
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Extended error arg list to 20 and restored nuclear charge test. #15
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2021-05-26 14:21:11 +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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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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vijay gopal chilkuri
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e3a08947bd
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Working on rescaled distances. #15
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2021-05-25 17:48:25 +05:30 |
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vijay gopal chilkuri
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9479ec51ff
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Fixed typo in qmckl.org and added a rule to use Python3 in init.el. #15
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2021-05-25 13:07:24 +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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