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
...
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
Kevin Gasperich
aac2c60971
cleanup integral import
2020-01-30 14:57:49 -06:00
