eginer
fe675fab92
fixed the Input_ao_extra_basis.ml and beginning to work on extra_basis
2024-12-16 19:01:31 +01:00
eginer
e4b9e4a901
fitting ok
2024-12-12 12:32:41 +01:00
b3930d977a
Improvements to read cholesky integrals from a trexio file
2024-10-04 21:52:05 +02:00
7683786d11
Add --args to gdb when -p gdb is used
2024-09-27 14:15:48 +02:00
de288449f5
Fix dos files in qp_create
continuous-integration/drone/push Build is failing
2024-04-22 13:45:51 +02:00
9927328138
Changed dummy into ghost
2024-02-28 18:15:25 +01:00
31bb892b65
Better error message
continuous-integration/drone/push Build is failing
2024-01-17 11:45:24 +01:00
b25489e14c
Fix modifying determinants before mo_label exists
continuous-integration/drone/push Build is failing
2023-11-27 14:25:05 +01:00
d4d4393956
cas_ful -> cas_full
continuous-integration/drone/push Build is failing
2023-11-11 16:13:23 +01:00
f9fdd1effd
python -> python3
2023-08-21 14:54:41 +02:00
24f91e9bec
Choose a port number based on PID
2023-06-11 12:01:33 +02:00
f0ad63966a
Fixes for numerical orbitals in qp_import
continuous-integration/drone/push Build is failing
2023-05-30 22:08:40 +02:00
46e3faed3c
allow no basis set
continuous-integration/drone/push Build was killed
2023-05-10 15:05:18 +02:00
5df44b6b56
Removed Cryptokit
continuous-integration/drone/push Build is failing
2023-02-24 18:05:45 +01:00
45e73b10ba
Fix warning in OCaml
2023-02-08 13:12:29 +01:00
75c59840dd
OCaml code modernization
2023-02-07 16:11:25 +01:00
2a98378fca
Fix basis bugs when working on trexio
2021-12-30 14:43:14 +01:00
b2cb796d90
Removed debug prints
2021-12-10 18:43:05 +01:00
13eee57e67
Update for TREXIOv2
2021-12-07 19:30:32 +01:00
0bf0513fb1
Added VERSION file
2021-06-11 14:18:23 +02:00
63d407e4d2
Normalization in basis
2021-06-01 19:46:15 +02:00
1685e41258
Added basis module for easy export
2021-05-21 18:26:50 +02:00
68b33e4b35
Changed Symmetry into Angmom in OCaml
2021-05-21 16:42:48 +02:00
76b10b9bf2
WIP
2021-01-12 14:23:33 +01:00
c413f07691
Minor changes
2020-12-15 23:46:19 +01:00
e838868181
Fixed Schwartz and added banned-excitations
2020-09-25 15:14:56 +02:00
8fdd44c6f0
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
2020-05-29 00:11:16 +02:00
2208d58c58
Read only the n first atoms in xyz
2020-05-29 00:11:10 +02:00
75891f14b7
Linear dependencies cutoff
2020-05-25 11:31:28 +02:00
602e9e6fe7
Working on normf
2020-05-11 11:17:03 +02:00
7239f5a5b8
Clean ZMQ termination
2020-04-06 00:37:52 +02:00
95bf96feb9
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
2020-03-18 16:43:44 +01:00
44d73d232a
Merge branch 'dev' into to_merge
2020-03-18 16:29:48 +01:00
a4331ec6e4
Merge branch 'dev' into features_python3
2020-03-17 16:15:47 +01:00
77ca529072
Perturbation type
2020-03-06 18:12:04 +01:00
a812993d8c
Fixed tests
2020-02-05 11:48:44 +01:00
ad8adda841
Documentation in configure
2020-02-04 19:04:36 +01:00
c22daadf40
Moving to Python3.
2020-01-27 22:30:01 +01:00
514b3172fc
Merge remote-tracking branch 'origin/dev' into features_periodic
2020-01-13 14:14:01 +01:00
9fd07ced0e
Merge branch 'master' into dev
2020-01-07 11:44:20 +01:00
ff209ff451
Fixed OCaml
2019-12-02 23:53:10 +01:00
46d61b4117
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
4dde03bf38
Allow negative charges in qp_create_ezfio
2019-11-26 14:27:48 +01:00
35e8e70a1f
removed warnings in ocaml
2019-11-19 18:17:50 +01:00
d00f55c28a
Update EZFIO
2019-10-27 23:48:25 +01:00
Emmanuel Giner LCT
9ba571a910
removed generators bitmaks, and casscf with not continuous orbital windows is working
2019-10-24 19:02:42 +02:00
Emmanuel Giner LCT
40239f100c
Merge alors
2019-10-24 13:56:53 +02:00
cebc19a601
Merge Master ( #69 )
...
* Changed native into SSE4.2 in gfortran.cfg
* Fixed rm opam_installer
* Fix configure
* Improving scaling of pt2 with network
* Router/dealer in qp_tunnel
* Reduced size of qp2.png
* Exclude temp files in tar
* Introduce NO_CACHE in configure for daily test
* Faster determinants in OCaml
* We always give max 10k dets in qp_edit. Read-only if more
* Fixed save_natorb
* Fixing bug in qp_edit
* Comments
* Biblio (#61 )
* Biblio (#62 )
* Update biblio
* Update paper
* Journal missing in research.bib
* Added paper
* Fixed Pierre Francois
* Checking number of electrons in MOs
* Biblio (#64 )
* Update biblio
* Update paper
* Journal missing in research.bib
* Added paper
* Fixed Pierre Francois
* 2 papers
* Fixed 6-31G and quickstart (#65 )
* Fixed 6-31 basis sets
* Bug in quickstart
* Biblio (#66 )
* Bugfix (#67 )
* Fixing opam installation
* Fixed 6-31 basis sets
* Bug in quickstart
* Use irpf90 v1.7.6
* Fix IRPF90 Path
2019-10-21 16:45:00 +02:00
a65e4d07a3
Merge
...
* master: (3 commits)
Optimized qp_edit -n (#60 )
Fix spurious EOF
...
2019-08-21 16:40:07 +02:00
6148624fe7
Optimized qp_edit -n ( #60 )
2019-08-21 16:29:23 +02:00
