PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-20 20:22:32 +02:00
Code Releases Activity
1,109 Commits 29 Branches 18 Tags 57 MiB
f2b81c8f97
Commit Graph

1109 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
Kevin Gasperich
2e2c403b16 starting cisd complex 2020-07-02 15:02:22 -05:00
Kevin Gasperich
9e0e696e69 cis kpts fix 2020-07-02 12:12:29 -05:00
Kevin Gasperich
f71086571b CIS kpts 2020-07-02 10:48:20 -05:00
Kevin Gasperich
5d0a54d30b separate CIS for kpts 2020-07-02 10:46:52 -05:00
Kevin Gasperich
d2dc64c422 complex cis and cisd 2020-07-01 13:20:35 -05:00
Kevin Gasperich
10bcd38c45 complex print_energy 2020-07-01 13:07:09 -05:00
Kevin Gasperich
6a4659bc10 placeholder to prevent warning about out values not assigned 2020-07-01 13:06:24 -05:00
Emmanuel Giner
2a4497d067 added all the angular integration grid 2020-06-27 13:31:29 +02:00
Kevin Gasperich
cffb5cd7f6 set default nuclei/is_complex in converter 2020-06-24 16:00:37 -05:00
Kevin Gasperich
9242555008 conditional in selection for mo_num_per_kpt 2020-06-23 16:44:20 -05:00
Kevin Gasperich
008fc4be2b fixed byte vs str handling in converter 2020-06-23 13:09:26 -05:00
Kevin Gasperich
1b298d083d added lin_dep_cutoff in complex calls 2020-06-23 11:11:36 -05:00
Kevin Gasperich
83ecf1ee2e modifications for kpts 
{ao,mo}_num_per_kpt were being set as floats in python
now imported explicitly as ints
no default (could maybe fix with // ?)
 2020-06-22 10:51:33 -05:00
Kevin Gasperich
7ae3ab4379 cleaning after dev merge 2020-06-17 13:16:00 -05:00
Emmanuel Giner
28605c76b9 added all possible angular grid points as possible choices 2020-06-17 13:00:09 +02:00
Anthony Scemama
470addca02
Merge pull request #117 from amandadumi/molden_fix 
Changing molden 'Atoms' label to match coordinate units
 2020-06-16 18:00:02 +02:00
Kevin Gasperich
7b62b1be2e
Merge pull request #8 from kgasperich/dev 2020-06-16 10:40:17 -05:00
Kevin Gasperich
464a6d70c4 resolved dev kpts merge 2020-06-16 10:38:27 -05:00
amandadumi
dc0d668f38 changing molden 'Atoms' label to match coordinate units 2020-06-16 10:57:24 -04:00
Kevin Gasperich
97b20c71c9
Merge pull request #6 from QuantumPackage/dev 
Dev
 2020-06-15 14:58:38 -05:00
Anthony Scemama
ebf49ce789 Fixed bug in deterministic PT2 for buffer size 2020-06-13 00:05:11 +02:00
Anthony Scemama
b4bbd01574 Fixed determinstic PT2 2020-06-12 23:45:23 +02:00
Kevin Gasperich
c94ec826cc
fixed transformation (#116) 
smaller three to four index transformation

* minor fix

* fixed integral transformation; added complex fcidump; fixed kpts bitmasks
 2020-06-11 13:48:55 -05:00
Kevin Gasperich
d3286b7e49 remove green from base (untested) 2020-06-11 13:45:24 -05:00
Kevin Gasperich
35773160b0
Merge pull request #4 from kgasperich/features_green 
fixed transformation
 2020-06-11 13:42:50 -05:00
Kevin Gasperich
0899ab1bc6
Merge branch 'features_kpts' into features_green 2020-06-11 13:37:31 -05:00
Kevin Gasperich
335386fa78 fixed integral transformation; added complex fcidump; fixed kpts bitmasks 2020-06-11 13:32:24 -05:00
Emmanuel Giner
0850fa6f72 fixed bug in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f 2020-06-08 15:17:53 +02:00
Emmanuel Giner
4244e0b27e removed FPE in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f 2020-06-08 14:52:23 +02:00
Emmanuel Giner
f35faaba9c fixed the ao effective potential in DFT 2020-06-08 14:47:19 +02:00
Emmanuel Giner
3987b9794d removed a lot of floating point exceptions in DFT 2020-06-08 12:52:08 +02:00
Emmanuel Giner
ff15a50895 removed a floating point exception in routines_exc_sr_lda.irp.f 2020-06-08 12:24:35 +02:00
Emmanuel Giner
408257dbfd removed a floating point exception in routines_exc_sr_lda.irp.f 2020-06-08 12:00:25 +02:00
Emmanuel Giner
7648010331 fixed another floating point exception in aos_in_r.irp.f 2020-06-08 11:55:44 +02:00
Emmanuel Giner
47528188b5 fixed floating point exception in AOs 2020-06-08 11:50:41 +02:00
Emmanuel Giner
48b0952b55 removed floating points exceptions in DFT 2020-06-06 18:07:26 +02:00
Emmanuel Giner
125294a05a
Merge pull request #112 from QuantumPackage/dev 
Dev
 2020-06-06 17:30:40 +02:00
Anthony Scemama
652486336e Added ZaPa-NR basis sets 2020-06-05 17:04:01 +02:00
Anthony Scemama
ae01d339df Moved lin_dep_cutoff 2020-06-04 18:42:44 +02:00
Kevin Gasperich
fee0ae8680 better mo transformation 2020-06-04 10:36:55 -05:00
Kevin Gasperich
1c14b837c2 int type 2020-06-04 10:36:55 -05:00
Kevin Gasperich
fc8abcbf0a minor fix 2020-06-04 10:36:55 -05:00
Kevin Gasperich
227c139895 smaller three to four index transformation 2020-06-04 10:36:55 -05:00
Kevin Gasperich
0fd6eb3897 updated green for qp2 2020-06-03 16:13:16 -05:00
Kevin Gasperich
ca02099f86
Merge pull request #111 from kgasperich/features_kpts 
Features kpts
 2020-06-02 18:18:35 -05:00
Kevin Gasperich
0524741d09 better mo transformation 2020-06-02 18:17:15 -05:00
Kevin Gasperich
095d5cf252 int type 2020-06-02 18:16:36 -05:00
Kevin Gasperich
9beef1669e minor fix 2020-06-02 16:10:16 -05:00
Kevin Gasperich
611f7d602d smaller three to four index transformation 2020-06-02 13:36:00 -05:00
Kevin Gasperich
25d0cbaa75 complex to double in ezfio 2020-06-02 11:59:14 -05:00