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1,127 Commits 30 Branches 18 Tags 61 MiB
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Author SHA1 Message Date
Kevin Gasperich
a982101a7f fixed (unused?) complex lowdin coef 2020-07-29 14:10:05 -05:00
Kevin Gasperich
bd076b62a4 updated pyscf converter 2020-07-29 14:07:03 -05:00
Kevin Gasperich
6512d3827f e_scf printing now works for kpts 2020-07-29 14:04:16 -05:00
Kevin Gasperich
263041384e
Merge pull request #121 from kgasperich/dev-real-kpts 2020-07-29 12:27:23 -05:00
Kevin Gasperich
afdc1a9205 added cleaner pyscf h5 converter 2020-07-29 12:14:14 -05:00
Kevin Gasperich
239c581073 pyscf converter for molecules 2020-07-29 11:38:55 -05:00
Kevin Gasperich
3806554438 d/f/g/h mo coef correct in pyscf converter for molecules 2020-07-27 15:21:30 -05:00
Kevin Gasperich
418c30c2ec
Merge pull request #120 from kgasperich/dev-real-kpts 
Merge dev real kpts
 2020-07-14 19:23:01 -05:00
Kevin Gasperich
50bc4b94fc fixed bug in hij from fock for singles 2020-07-14 18:00:14 -05:00
Anthony Scemama
25663a89cd Fixed print_energy 2020-07-14 15:23:53 +02:00
Kevin Gasperich
4d9299ad7c testing for real kpts; not clean 2020-07-13 18:24:37 -05:00
Kevin Gasperich
75dbda613a cleaner k-point orbital indexing 2020-07-13 10:52:09 -05:00
Kevin Gasperich
660db8abfd real davidson guess for complex 2020-07-10 14:08:30 -05:00
Kevin Gasperich
c8f7f7b037 complex print_hamiltonian 2020-07-10 14:07:53 -05:00
Kevin Gasperich
46fcc0116f complex diagonalize_h 2020-07-10 14:07:30 -05:00
Kevin Gasperich
4349e13c93 minor change in handling of calls to diagonalize_ci 2020-07-10 14:06:39 -05:00
Kevin Gasperich
45b65508d1
Merge pull request #118 from kgasperich/dev-kpts 
merge dev
 2020-07-07 15:26:21 -05:00
Kevin Gasperich
14c6eaeb74 fix kpt range and remove printing in cisd 2020-07-06 16:10:44 -05:00
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