64bfddbb00
Renamed scripts/exc_energy_error.py scripts/qp_exc_energy.py
2023-04-24 10:48:21 +02:00
dd5291d90d
Added exc_energy_error.py
2023-04-24 01:01:31 +02:00
a1debf8102
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
2023-04-21 15:15:40 +02:00
fc24491dbc
Merge branch 'master' into dev-stable
2023-04-21 13:09:34 +02:00
6b4bf5b601
Raise error
2023-04-18 14:41:08 +02:00
9c2fee6e1c
Improve extract_data
2023-04-14 12:39:17 +02:00
86ad99a753
Fix qp_extract_cipsi_data.py
2023-04-13 19:41:04 +02:00
d23227eb7e
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
2023-04-13 19:36:45 +02:00
4c0de615fb
Fix qp_extract_cipsi_data.py
2023-04-13 19:36:39 +02:00
65598f02d3
Merge branch 'dev-stable' into dev-stable-tc-scf
2023-03-28 14:36:34 +02:00
eginer
a38255cec9
added Hn.py
2023-03-28 12:43:15 +02:00
eginer
7aee93997a
added Hn.py
2023-03-23 13:08:09 +01:00
c19f486670
Added qp_extract_cipsi_data.py
2023-03-21 17:31:53 +01:00
d3bb04ec8d
Removed IO READ messages
2023-03-21 15:41:29 +01:00
eginer
29230b175d
added script_fci_tc.sh
2023-03-17 11:26:51 +01:00
eginer
edefcef1a3
added the get_fci_conv.sh script
2023-03-16 22:11:26 +01:00
ce868eab0a
Added possible LIB file
2023-02-06 17:58:43 +01:00
7a4a524574
gitignore in include
2023-02-06 17:57:07 +01:00
2b82ad0d4f
Fixing directories without NEED
2023-02-06 11:46:04 +01:00
19185c06f4
Add cipsi_save.sh
2022-04-11 23:55:17 +02:00
dc42b639af
Minor changes
2022-01-28 20:50:10 +01:00
4318b0a04b
OpenMP nested merged
2021-11-29 10:39:34 +01:00
b16edd29e7
fixed error
2021-11-25 10:28:44 +01:00
7fcd03b911
comments
2021-11-23 15:00:54 +01:00
adc94fcb29
script to automatically add the omp irpf90 flags
2021-11-23 14:55:37 +01:00
0a4aec9f5e
script test, omp flag
2021-11-19 22:39:59 +01:00
ea92daeb45
Fix pseudos NaN
2021-07-06 15:02:47 +02:00
bc567569d3
Fixed
2021-06-18 15:08:07 +02:00
e3d423b32b
Introduced ninja tidy
2021-06-18 15:02:23 +02:00
Emmanuel Giner
96b9884017
added some orbitals freezing in scf utils
2021-05-10 01:31:34 +02:00
d3699eed5a
Fix for LIB
2021-05-05 17:56:46 +02:00
2546cdd317
Add LIB files in plugins
2021-05-05 17:02:16 +02:00
Gilles Frison
6ecb8d1be6
added opam_installer_no_usr_bin.sh
2021-04-15 15:46:41 +02:00
1da715d8f2
Faster compilation
2020-12-15 18:40:37 +01:00
ab9cef136a
Removed etc/ninja
2020-12-04 10:49:39 +01:00
dabd9ee96f
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
2020-11-20 09:31:25 +01:00
Thomas Applencourt
a6e70c1c5f
Fix space in size for EZFIO.cfg
2020-10-15 11:01:58 -05:00
Emmanuel Giner LCT
4fa1cdd4d2
Better regexp fon non-ascii files
2020-03-31 19:02:03 +02:00
Emmanuel Giner LCT
a659174451
cleaned some dirty non ascii character
2020-03-31 18:40:20 +02:00
79f47d024b
First python3 3 working installation
2020-03-17 18:02:29 +01:00
a4331ec6e4
Merge branch 'dev' into features_python3
2020-03-17 16:15:47 +01:00
22e54cecd1
Fixed broken filter_integrals in h_apply
2020-03-06 15:47:33 +01:00
ac35c8dbbb
Added f77_zmq_free.h for gfortran
2020-03-05 14:19:43 +01:00
eac877dd44
Removed dead code
2020-02-26 23:30:38 +01:00
c22daadf40
Moving to Python3.
2020-01-27 22:30:01 +01:00
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
e98f745dba
Removed install and uninstall from create_executables_list.sh
2019-05-28 15:39:09 +02:00
2702d3b023
removed eqv -> not
2019-05-15 16:13:41 +02:00
eginer
0b3c2804a2
added check_sym
2019-04-26 17:31:15 +02:00
