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a2794cbb33
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Merge pull request #77 from QuantumPackage/bugfix
Python2 in resultsFile
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2020-02-12 15:31:40 -06:00 |
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978c0e5b3c
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Fixed wrong path
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2020-02-12 21:42:49 +01:00 |
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56cd9239fd
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Merge pull request #76 from QuantumPackage/features_emsl
Features emsl
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2020-02-12 14:39:15 -06:00 |
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ca295847cd
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Merge branch 'master' into bugfix
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2020-02-12 21:14:21 +01:00 |
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6d10e4f0cc
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Fix resultsFile Python2 download
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2020-02-12 21:14:12 +01:00 |
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4a58d5cc15
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Updated configure
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2020-02-12 21:12:19 +01:00 |
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d923ba2752
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Merge branch 'master' into features_emsl
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2020-02-12 14:01:42 -06:00 |
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82e68255b2
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Removed qmcpack specific function
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2020-02-12 13:08:05 -06:00 |
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Kevin Gasperich
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059efc649d
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working on converter
find cleaner way to provide kpt_pair_num
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2020-02-12 08:28:41 -06:00 |
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Kevin Gasperich
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0b22e78da1
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rename
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2020-02-11 18:26:28 -06:00 |
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Kevin Gasperich
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d80fefe1ce
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rename
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2020-02-11 18:24:13 -06:00 |
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Kevin Gasperich
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4374145954
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rename periodic -> complex
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2020-02-11 18:23:34 -06:00 |
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Kevin Gasperich
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3ca3dc3061
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working on complex 3-index integrals
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2020-02-11 17:35:28 -06:00 |
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Kevin Gasperich
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8472e71df4
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working on complex converter
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2020-02-11 16:39:08 -06:00 |
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Kevin Gasperich
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a28244e1d1
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gfortran requires length in format specifier
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2020-02-10 17:30:45 -06:00 |
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Kevin Gasperich
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4ded39470b
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parameters are not variables (openmp data-sharing)
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2020-02-10 15:29:58 -06:00 |
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Kevin Gasperich
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c4154c10ea
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pyscf converter hdf5 arr
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2020-02-10 15:21:41 -06:00 |
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Kevin Gasperich
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85f4ca3121
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added ao_num, df_num to converter
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2020-02-10 08:36:11 -06:00 |
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Kevin Gasperich
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f9ec0e9cff
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started working on converter
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2020-02-10 08:34:51 -06:00 |
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Kevin Gasperich
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df2295206f
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cleaning up 2e ints; added placeholders for missing periodic functions
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2020-02-06 13:59:02 -06:00 |
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Kevin Gasperich
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a64be70911
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complex core quantities
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2020-02-06 11:59:03 -06:00 |
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Kevin Gasperich
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b1e14142c6
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working on complex MO 2e ints
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2020-02-05 17:50:17 -06:00 |
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Kevin Gasperich
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f35c8f4f4c
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working on mo 2e int framework
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2020-02-05 14:21:28 -06:00 |
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47eef124ef
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Fixed test file
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2020-02-05 16:49:59 +01:00 |
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5d6805f926
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Fixing tests
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2020-02-05 14:27:28 +01:00 |
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8af3e708ad
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Fixing tests
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2020-02-05 13:11:04 +01:00 |
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a812993d8c
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Fixed tests
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2020-02-05 11:48:44 +01:00 |
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Kevin Gasperich
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91a86c3b2f
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changed mapping
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2020-02-04 15:56:58 -06:00 |
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Kevin Gasperich
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9ee697e567
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separate file for complex ao 2e ints
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2020-02-04 14:29:14 -06:00 |
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Kevin Gasperich
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b3445bfa3f
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notes
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2020-02-04 13:39:49 -06:00 |
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Kevin Gasperich
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0914a60d63
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working on MO 2e ints
added functions to get MO 2e ints
still need routines to get multiple ints
reused some functions from AO 2e ints
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2020-02-04 13:35:09 -06:00 |
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4572aa1661
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Added qp_basis
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2020-02-04 19:30:04 +01:00 |
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ad8adda841
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Documentation in configure
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2020-02-04 19:04:36 +01:00 |
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1191679173
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Removed basis set files and added configure/install script
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2020-02-04 18:33:41 +01:00 |
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0e29b1c264
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Basis warning
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2020-02-04 16:49:16 +01:00 |
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Kevin Gasperich
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7287312b73
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started working on complex mo 2e ints
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2020-02-03 16:58:01 -06:00 |
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Kevin Gasperich
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b39a7895f4
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added kconserv array
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2020-02-03 16:46:12 -06:00 |
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Kevin Gasperich
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9b91e53119
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notes
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2020-02-03 15:10:50 -06:00 |
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Kevin Gasperich
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f4de811310
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take transpose of density matrix for complex
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2020-02-03 14:08:06 -06:00 |
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Kevin Gasperich
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8b33c2b4b5
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more printing for debugging
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2020-02-03 13:58:08 -06:00 |
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Kevin Gasperich
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a6a4e8ecac
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fixed incorrect lapack copy call
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2020-02-03 13:55:14 -06:00 |
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Kevin Gasperich
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3f0f71be22
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minor fix
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2020-02-03 11:06:34 -06:00 |
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Kevin Gasperich
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dd7b3131b8
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looking for bug in scf
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2020-01-31 12:01:24 -06:00 |
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Kevin Gasperich
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5e83a2a853
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fixed bug with Enuc in SCF energy
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2020-01-31 12:00:23 -06:00 |
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Kevin Gasperich
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0b0a7520af
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complex hf framework done, but still has bug somewhere
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2020-01-30 18:16:51 -06:00 |
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Kevin Gasperich
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af74694cab
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fixed typo
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2020-01-30 18:16:25 -06:00 |
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Kevin Gasperich
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559c17cfaa
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complex reverse compound index
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2020-01-30 17:11:10 -06:00 |
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Kevin Gasperich
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d7bc608820
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minor change to complex integral maps
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2020-01-30 17:00:44 -06:00 |
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Kevin Gasperich
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5f37d50f23
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first complex reverse compound index function
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2020-01-30 16:53:49 -06:00 |
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Kevin Gasperich
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aac2c60971
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cleanup integral import
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2020-01-30 14:57:49 -06:00 |
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