2e1ed8ab79
Merge pull request #78 from QuantumPackage/master
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Bugfix
2020-02-12 17:33:04 -06:00
Kevin Gasperich
2cffbdcc9d
significant restructuring of complex int parts
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instead of real/imag parts read separately, use ezfio to read/write complex arrays with extra dimension of size 2
converter needs to be tested (might need to transpose some axes in arrays)
converter has extra garbage that needs to be removed after testing
2020-02-12 16:34:32 -06:00
a2794cbb33
Merge pull request #77 from QuantumPackage/bugfix
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Python2 in resultsFile
2020-02-12 15:31:40 -06:00
978c0e5b3c
Fixed wrong path
2020-02-12 21:42:49 +01:00
56cd9239fd
Merge pull request #76 from QuantumPackage/features_emsl
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Features emsl
2020-02-12 14:39:15 -06:00
ca295847cd
Merge branch 'master' into bugfix
2020-02-12 21:14:21 +01:00
6d10e4f0cc
Fix resultsFile Python2 download
2020-02-12 21:14:12 +01:00
d923ba2752
Merge branch 'master' into features_emsl
2020-02-12 14:01:42 -06:00
82e68255b2
Removed qmcpack specific function
2020-02-12 13:08:05 -06:00
Kevin Gasperich
059efc649d
working on converter
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find cleaner way to provide kpt_pair_num
2020-02-12 08:28:41 -06:00
Kevin Gasperich
0b22e78da1
rename
2020-02-11 18:26:28 -06:00
Kevin Gasperich
d80fefe1ce
rename
2020-02-11 18:24:13 -06:00
Kevin Gasperich
4374145954
rename periodic -> complex
2020-02-11 18:23:34 -06:00
Kevin Gasperich
3ca3dc3061
working on complex 3-index integrals
2020-02-11 17:35:28 -06:00
Kevin Gasperich
8472e71df4
working on complex converter
2020-02-11 16:39:08 -06:00
Kevin Gasperich
a28244e1d1
gfortran requires length in format specifier
2020-02-10 17:30:45 -06:00
Kevin Gasperich
4ded39470b
parameters are not variables (openmp data-sharing)
2020-02-10 15:29:58 -06:00
Kevin Gasperich
c4154c10ea
pyscf converter hdf5 arr
2020-02-10 15:21:41 -06:00
Kevin Gasperich
85f4ca3121
added ao_num, df_num to converter
2020-02-10 08:36:11 -06:00
Kevin Gasperich
f9ec0e9cff
started working on converter
2020-02-10 08:34:51 -06:00
Kevin Gasperich
df2295206f
cleaning up 2e ints; added placeholders for missing periodic functions
2020-02-06 13:59:02 -06:00
Kevin Gasperich
a64be70911
complex core quantities
2020-02-06 11:59:03 -06:00
Kevin Gasperich
b1e14142c6
working on complex MO 2e ints
2020-02-05 17:50:17 -06:00
Kevin Gasperich
f35c8f4f4c
working on mo 2e int framework
2020-02-05 14:21:28 -06:00
47eef124ef
Fixed test file
2020-02-05 16:49:59 +01:00
5d6805f926
Fixing tests
2020-02-05 14:27:28 +01:00
8af3e708ad
Fixing tests
2020-02-05 13:11:04 +01:00
a812993d8c
Fixed tests
2020-02-05 11:48:44 +01:00
Kevin Gasperich
91a86c3b2f
changed mapping
2020-02-04 15:56:58 -06:00
Kevin Gasperich
9ee697e567
separate file for complex ao 2e ints
2020-02-04 14:29:14 -06:00
Kevin Gasperich
b3445bfa3f
notes
2020-02-04 13:39:49 -06:00
Kevin Gasperich
0914a60d63
working on MO 2e ints
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added functions to get MO 2e ints
still need routines to get multiple ints
reused some functions from AO 2e ints
2020-02-04 13:35:09 -06:00
4572aa1661
Added qp_basis
2020-02-04 19:30:04 +01:00
ad8adda841
Documentation in configure
2020-02-04 19:04:36 +01:00
1191679173
Removed basis set files and added configure/install script
2020-02-04 18:33:41 +01:00
0e29b1c264
Basis warning
2020-02-04 16:49:16 +01:00
Kevin Gasperich
7287312b73
started working on complex mo 2e ints
2020-02-03 16:58:01 -06:00
Kevin Gasperich
b39a7895f4
added kconserv array
2020-02-03 16:46:12 -06:00
Kevin Gasperich
9b91e53119
notes
2020-02-03 15:10:50 -06:00
Kevin Gasperich
f4de811310
take transpose of density matrix for complex
2020-02-03 14:08:06 -06:00
Kevin Gasperich
8b33c2b4b5
more printing for debugging
2020-02-03 13:58:08 -06:00
Kevin Gasperich
a6a4e8ecac
fixed incorrect lapack copy call
2020-02-03 13:55:14 -06:00
Kevin Gasperich
3f0f71be22
minor fix
2020-02-03 11:06:34 -06:00
Kevin Gasperich
dd7b3131b8
looking for bug in scf
2020-01-31 12:01:24 -06:00
Kevin Gasperich
5e83a2a853
fixed bug with Enuc in SCF energy
2020-01-31 12:00:23 -06:00
Kevin Gasperich
0b0a7520af
complex hf framework done, but still has bug somewhere
2020-01-30 18:16:51 -06:00
Kevin Gasperich
af74694cab
fixed typo
2020-01-30 18:16:25 -06:00
Kevin Gasperich
559c17cfaa
complex reverse compound index
2020-01-30 17:11:10 -06:00
Kevin Gasperich
d7bc608820
minor change to complex integral maps
2020-01-30 17:00:44 -06:00
Kevin Gasperich
5f37d50f23
first complex reverse compound index function
2020-01-30 16:53:49 -06:00
