Kevin Gasperich
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6a4659bc10
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placeholder to prevent warning about out values not assigned
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2020-07-01 13:06:24 -05:00 |
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Kevin Gasperich
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9242555008
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conditional in selection for mo_num_per_kpt
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2020-06-23 16:44:20 -05:00 |
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Kevin Gasperich
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008fc4be2b
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fixed byte vs str handling in converter
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2020-06-23 13:09:26 -05:00 |
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Kevin Gasperich
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1b298d083d
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added lin_dep_cutoff in complex calls
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2020-06-23 11:11:36 -05:00 |
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Kevin Gasperich
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83ecf1ee2e
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modifications for kpts
{ao,mo}_num_per_kpt were being set as floats in python
now imported explicitly as ints
no default (could maybe fix with // ?)
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2020-06-22 10:51:33 -05:00 |
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Kevin Gasperich
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7ae3ab4379
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cleaning after dev merge
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2020-06-17 13:16:00 -05:00 |
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Kevin Gasperich
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464a6d70c4
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resolved dev kpts merge
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2020-06-16 10:38:27 -05:00 |
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ebf49ce789
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Fixed bug in deterministic PT2 for buffer size
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2020-06-13 00:05:11 +02:00 |
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b4bbd01574
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Fixed determinstic PT2
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2020-06-12 23:45:23 +02:00 |
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Kevin Gasperich
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d3286b7e49
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remove green from base (untested)
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2020-06-11 13:45:24 -05:00 |
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Kevin Gasperich
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335386fa78
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fixed integral transformation; added complex fcidump; fixed kpts bitmasks
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2020-06-11 13:32:24 -05:00 |
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ae01d339df
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Moved lin_dep_cutoff
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2020-06-04 18:42:44 +02:00 |
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Kevin Gasperich
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fee0ae8680
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better mo transformation
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2020-06-04 10:36:55 -05:00 |
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Kevin Gasperich
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1c14b837c2
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int type
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2020-06-04 10:36:55 -05:00 |
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Kevin Gasperich
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fc8abcbf0a
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minor fix
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2020-06-04 10:36:55 -05:00 |
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Kevin Gasperich
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227c139895
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smaller three to four index transformation
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2020-06-04 10:36:55 -05:00 |
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Kevin Gasperich
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0fd6eb3897
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updated green for qp2
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2020-06-03 16:13:16 -05:00 |
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Kevin Gasperich
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25d0cbaa75
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complex to double in ezfio
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2020-06-02 11:59:14 -05:00 |
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Kevin Gasperich
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1daadf2dcf
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added gf module; initial commit
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2020-06-02 11:55:33 -05:00 |
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Kevin Gasperich
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bc044948b3
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Merge pull request #106 from QuantumPackage/kgasperich-patch-1
add default kpt_num
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2020-05-29 10:19:45 -05:00 |
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Kevin Gasperich
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20eb52b2b0
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cleanup and add FREE mo_integrals_map_2
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2020-05-28 17:57:34 -05:00 |
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Kevin Gasperich
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1ecf741b17
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always deinit mo map 2
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2020-05-28 14:44:27 -05:00 |
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Kevin Gasperich
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9043ec7eae
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add ocaml interface to nuclei/kpt_num
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2020-05-28 11:37:13 -05:00 |
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169e19e46a
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Add state-averaged density
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2020-05-28 18:05:17 +02:00 |
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4ccb17a5dd
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Cleaned mo_get for multiple integrals
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2020-05-28 11:57:12 +02:00 |
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Kevin Gasperich
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134de074f3
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fixed types
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2020-05-26 15:33:42 -05:00 |
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811cdf86a6
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updated tests
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2020-05-26 11:00:35 +02:00 |
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f536aea568
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updated tests
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2020-05-26 09:52:06 +02:00 |
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bdc065a68f
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Fixing tests
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2020-05-26 02:52:10 +02:00 |
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465737c85a
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DIIS stability
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2020-05-25 23:34:51 +02:00 |
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a460863632
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DIIS stability
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2020-05-25 23:32:23 +02:00 |
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5803482a60
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Fixed NaN in SCF
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2020-05-25 23:27:38 +02:00 |
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a90b446beb
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Fixed floating-point exceptions
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2020-05-25 19:22:10 +02:00 |
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75891f14b7
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Linear dependencies cutoff
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2020-05-25 11:31:28 +02:00 |
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9c52a612dd
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Interatomic distance
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2020-05-25 09:29:57 +02:00 |
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512525508b
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Fixed division by zero in RSDFT
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2020-05-20 11:45:41 +02:00 |
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d4bebb07bc
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Tuned selection
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2020-05-15 15:57:34 +02:00 |
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0776f88604
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Put back psi_average_norm_contrib_sorted in selection, but with 1.d-20
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2020-05-15 15:26:15 +02:00 |
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18d8d45cfc
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Match PT2 instead of rPT2
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2020-05-15 15:20:54 +02:00 |
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c614cb3922
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Fixed conversion
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2020-05-15 15:12:39 +02:00 |
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ceeef553b1
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Increased size of strings
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2020-05-15 14:53:55 +02:00 |
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f07c2fad45
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Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
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2020-05-15 14:06:38 +02:00 |
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51fda32648
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Merge pull request #107 from QuantumPackage/cleaning_dft
Cleaning dft
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2020-05-15 11:15:40 +02:00 |
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Kevin Gasperich
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5f8ed5cadb
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fixed incorrect index
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2020-05-14 14:22:34 -05:00 |
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Kevin Gasperich
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eb5cb4a322
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Update EZFIO.cfg
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2020-05-14 13:15:33 -05:00 |
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Kevin Gasperich
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4618e48d3a
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add random imaginary part for complex davidson guess
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2020-05-13 10:57:09 -05:00 |
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Kevin Gasperich
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655af00b9c
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fixed problem in davidson
previously got errors when compiling with -O2 and avx
seems to be fixed after removing check for dressing state
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2020-05-13 10:52:57 -05:00 |
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eb91084ee9
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Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
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2020-05-13 11:48:20 +02:00 |
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329bcf805b
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Fixed schwartz screening when integrals are read
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2020-05-12 22:48:37 +02:00 |
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a62456b238
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Avoid to provide ao basis when reading integrals
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2020-05-12 21:57:05 +02:00 |
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