10
0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-24 13:23:39 +01:00
Commit Graph

1105 Commits

Author SHA1 Message Date
Kevin Gasperich
7d55f314a4 i_h_psi_minilist_complex 2020-02-24 14:53:22 -06:00
Kevin Gasperich
6584bd46db i_h_psi_complex 2020-02-24 14:50:06 -06:00
Kevin Gasperich
c2e1301f27 fixed orbital ordering for complex 2020-02-24 14:43:01 -06:00
Kevin Gasperich
953cf04616 separated psi_coef_min/max from abs_psi_coef_min/max 2020-02-24 13:38:49 -06:00
Kevin Gasperich
315ad54dc7 separated providers for sorted wfn
separate psi_coef_sorted and psi_coef_sorted_bit from linked providers
reuse same det_sorted and order for complex
2020-02-24 13:28:29 -06:00
Kevin Gasperich
7db223f6f3 minor changes 2020-02-24 11:34:52 -06:00
Kevin Gasperich
0ba82990ff fixed wrong index type 2020-02-24 11:34:31 -06:00
Kevin Gasperich
a59f1e9576 fixed complex sort template 2020-02-24 11:34:07 -06:00
Kevin Gasperich
29670d4729 fixed typo 2020-02-24 11:19:45 -06:00
Kevin Gasperich
1fc25159a0 complex slater rules 2020-02-24 08:12:31 -06:00
Kevin Gasperich
0e31cfee7f complex slater_rules_wee_mono 2020-02-23 16:40:26 -06:00
Kevin Gasperich
5ee3fc6e43 complex determinants 2020-02-23 16:23:50 -06:00
Kevin Gasperich
156be3b1bb minor changes 2020-02-23 16:05:23 -06:00
Kevin Gasperich
6d12abf088 working on complex determinants 2020-02-21 15:54:48 -06:00
Kevin Gasperich
702ba79af8 cleanup complex mo one e ints 2020-02-20 15:38:02 -06:00
Kevin Gasperich
bcf824cc18 providers for diag one elec mo ints 2020-02-20 15:22:03 -06:00
Kevin Gasperich
1c838a30d6 working on complex determinants 2020-02-20 14:56:47 -06:00
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
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
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
Bugfix
2020-02-17 12:41:27 -06:00
cf906395fb
Merge pull request #83 from QuantumPackage/bugfix
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
0dd66d22de
Merge pull request #81 from QuantumPackage/master
Bugfix
2020-02-12 17:36:10 -06:00
7e26342cfb
Merge pull request #79 from QuantumPackage/dev
Dev
2020-02-12 17:33:59 -06:00
2e1ed8ab79
Merge pull request #78 from QuantumPackage/master
Bugfix
2020-02-12 17:33:04 -06:00
Kevin Gasperich
2cffbdcc9d significant restructuring of complex int parts
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
Python2 in resultsFile
2020-02-12 15:31:40 -06:00
978c0e5b3c Fixed wrong path 2020-02-12 21:42:49 +01:00