amandadumi
3a7e30af73
adding chol_num info and function framework
2022-06-22 14:13:41 -05:00
amandadumi
618df9eed5
starting separate function with dummy atom
2022-06-22 14:13:41 -05:00
Kevin Gasperich
7ce27f6ce8
fixed typo
2022-03-09 16:31:13 -06:00
Kevin Gasperich
682c5f54a3
update comment
2022-03-09 15:03:37 -06:00
Kevin Gasperich
11b3dee6d0
initial implementation of MO map fill from cd
...
needs testing (verify indexing/conj.transp.)
2022-03-09 14:48:09 -06:00
Kevin Gasperich
30483cf0fa
cd ao mo transform
2022-03-09 14:30:36 -06:00
Kevin Gasperich
1fb24382b5
starting mo cholesky ints
2022-03-09 13:43:34 -06:00
Kevin Gasperich
9d4d03cdc6
started ao map fill from cholesky
...
need to check conj/transp correctness
loops should be restructured
ao map fill shouldn't actually be used, but might be good for testing, and mos will work the same way
2022-03-09 13:35:41 -06:00
Kevin Gasperich
3fa67de8e6
renaming to match qmcpack
2022-03-09 13:35:15 -06:00
Kevin Gasperich
a65eeab44e
starting 3-idx ints in qmcpack cholesky format
2022-03-08 17:48:25 -06:00
Kevin Gasperich
db366cc4ed
account for kmesh==None or [] in pyscf pbc converter
2021-12-14 12:04:06 -06:00
Kevin Gasperich
d98bda5b11
save determinants directory when save_wavefunction_general_complex is called
...
added option to turn this on or off
determinants/backup_determinants_dir (default True)
tars the determinants directory and moves the tar to ezfio/save/determinants/determinants.nstate.ndet.tar
gzip doesn't save any significant space (the large parts are already gzipped)
saves one backup per nstate,ndet pair
2021-12-14 12:04:06 -06:00
Kevin Gasperich
8e8d2ca229
fixed complex 1rdm in AO basis to be state-specific instead of average
2021-05-14 10:53:10 -05:00
Kevin Gasperich
2a5bd3d170
save complex 1rdm
2021-05-12 13:45:42 -05:00
Kevin Gasperich
afe9fb1ad9
handle cases where 3idx ao ints are split into multiple parts
2020-12-17 16:05:34 -05:00
Kevin Gasperich
0e84533021
fix hdf5 mo energies to reflect cas_idx
2020-12-17 09:39:45 -05:00
Kevin Gasperich
fc71c0efcc
add converter changes from @anbenali
2020-11-05 13:11:19 -06:00
Kevin Gasperich
0d9879dcb1
fixed problem with nested data in pyscf hdf5 3idx ints (needs testing for nk>1)
2020-10-30 10:36:02 -05:00
anbenali
671dd70ba8
Fixing converter for qmcpack and qp2 with pbc and excited states
2020-10-19 13:50:40 -05:00
Emmanuel Giner
4f9c398ffc
added example_convert_pyscf_ezfio.sh
2020-10-14 19:12:53 +02:00
Kevin Gasperich
65f4702a30
Update MolPyscfToQPkpts.py
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add qmc_cart to pyscf converter for kpts
2020-10-06 15:07:20 -05:00
Kevin Gasperich
8a975bc95c
Update qp_convert_h5_to_ezfio
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add cart flag for qmc
2020-10-06 15:07:20 -05:00
Kevin Gasperich
8d2782903b
extra line
2020-10-06 15:07:20 -05:00
Kevin Gasperich
56a41e6eef
fixed typo
2020-10-06 15:07:20 -05:00
Kevin Gasperich
645911c910
changed converter default behavior for qmc
2020-10-06 15:07:20 -05:00
Kevin Gasperich
9f58d723e3
updated qmcpack converter
2020-10-06 15:07:20 -05:00
Kevin Gasperich
620a9b7044
fixed qmcpack basis info in converter
2020-10-06 15:07:20 -05:00
Kevin Gasperich
582652bed5
testing
2020-10-06 15:07:20 -05:00
Kevin Gasperich
e9842cae9b
AB update
2020-10-06 15:07:20 -05:00
Kevin Gasperich
1daa85ffb9
initial test
2020-10-06 15:07:20 -05:00
Kevin Gasperich
6444cde88b
added pbc basis and lattice info from Anouar
2020-10-06 15:07:20 -05:00
Kevin Gasperich
43c7696001
pass is_complex as argument to pt2_type_size
2020-09-11 11:31:45 -05:00
Kevin Gasperich
d705956969
Merge branch 'dev' into cleaning_kpts
2020-09-11 10:41:03 -05:00
Kevin Gasperich
9ddd1dfcea
clean dev merge
2020-09-11 10:39:58 -05:00
f0454b5b34
Print format of PT2
2020-09-03 23:14:08 +02:00
f9a80810c3
Merge olympe:qp2 into dev
2020-09-03 18:29:30 +02:00
0a5f3ac330
PT2 overlap
2020-09-03 18:12:58 +02:00
5fcdbe12df
Print overlap in deterministic PT2
2020-09-03 17:21:13 +02:00
07785a6db1
Print overlap in deterministic PT2
2020-09-03 17:13:26 +02:00
8c75ad6cfa
Prints
2020-09-03 17:08:45 +02:00
fd7825ea74
Changed default weight_selection to 1
2020-09-03 16:16:16 +02:00
c07232aae3
Introduce <PT2_i|PT2_j> in PT2
2020-09-03 11:09:25 +02:00
42b74b743f
Stupid typo
2020-09-03 09:27:24 +02:00
6f61e50ba5
Merge branch 'master' into dev
2020-09-02 18:53:35 +02:00
e2e500dad8
Merge pull request #134 from QuantumPackage/bugfix
...
Fixed NaN bug in DIIS
2020-09-02 18:48:45 +02:00
202d00ca3a
minor change
2020-09-02 17:09:19 +02:00
d65c2cba57
Fixed NaN bug in DIIS
2020-09-02 15:53:56 +02:00
81628a6ae0
Printing overlap
2020-09-02 10:47:29 +02:00
Kevin Gasperich
8070f3aa85
Merge branch 'dev' into features_kpts
2020-09-01 11:43:40 -05:00
Kevin Gasperich
e028e0dd11
resolved merge conflicts
2020-09-01 11:43:27 -05:00
