6676c9fa7b
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
2020-02-20 20:53:20 +01:00
5c404a21d9
Merge branch 'master' into dev
2020-02-20 20:51:32 +01:00
08f3ba0d54
Merge pull request #87 from QuantumPackage/features_ezfio_inside
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EZFIO as a tar.gz inside QP
2020-02-20 20:07:57 +01:00
95d650cb17
Merge pull request #86 from QuantumPackage/kgasperich-patch-1
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Update occ_pattern.irp.f
2020-02-20 20:02:35 +01:00
Kevin Gasperich
38a92488f6
Update occ_pattern.irp.f
2020-02-20 12:49:34 -06:00
1e336c77c6
Fixed EZFIO installation
2020-02-20 19:41:30 +01:00
d7978912bd
Added the tgz of EZFIO for simplicity
2020-02-20 19:33:42 +01:00
Kevin Gasperich
5c66e4b99f
complex determinants
2020-02-19 17:59:27 -06:00
Kevin Gasperich
c0ee3714e6
complex determinants
2020-02-19 14:55:00 -06:00
Kevin Gasperich
31e04c2ab6
complex determinants
2020-02-19 14:30:39 -06:00
Kevin Gasperich
ce87a62086
starting complex determinants
2020-02-19 12:47:22 -06:00
Kevin Gasperich
9843df68c4
notes
2020-02-19 12:37:37 -06:00
Kevin Gasperich
83d8ba91a8
debug printing
2020-02-19 12:14:16 -06:00
Kevin Gasperich
a81152ad7f
fixed ao to mo 3idx transformation
2020-02-19 12:13:24 -06:00
Kevin Gasperich
727ab502c5
working on 3idx mo ints
2020-02-18 18:32:47 -06:00
Kevin Gasperich
1c09b7dcbc
converter cleanup
2020-02-18 15:34:55 -06:00
Kevin Gasperich
b3390f2fa3
cleanup
2020-02-18 14:20:49 -06:00
Kevin Gasperich
02c6539daa
fixed problem with iterating over unique 2-electron integrals
...
should loop over union of two sets of integrals:
set 1:
i<=k
j<=l
ik<=jl
set 2:
i>k
j<l
ik<=jl
looping over kpts in same way is incorrect
here I've relaxed the constraints over kpt indices, while keeping those over orbital indices
There is probably a more efficient way to do this where we have more kpt constraints and additional logic in orbital loops
2020-02-18 14:11:22 -06:00
Kevin Gasperich
3c0ef34836
ao 3idx testing
2020-02-18 10:50:00 -06:00
Kevin Gasperich
8794296f37
updated converters and fixed ao df ints
2020-02-17 16:16:46 -06:00
03d2781789
Merge pull request #84 from QuantumPackage/master
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Bugfix
2020-02-17 12:41:27 -06:00
cf906395fb
Merge pull request #83 from QuantumPackage/bugfix
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Bugfix
2020-02-17 07:10:29 -06:00
f820b4a16f
Merge branch 'master' into bugfix
2020-02-17 07:10:16 -06:00
25247efd25
Merge branch 'master' into bugfix
2020-02-17 11:14:34 +01:00
5ff385620c
Fixed install
2020-02-17 11:14:18 +01:00
Kevin Gasperich
c847d63f2c
Merge branch 'features_periodic' of github.com:QuantumPackage/qp2 into features_periodic
2020-02-13 16:33:26 -06:00
Kevin Gasperich
07f09acd99
working on 3->4
2020-02-13 16:33:11 -06:00
7e26342cfb
Merge pull request #79 from QuantumPackage/dev
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Dev
2020-02-12 17:33:59 -06:00
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
