|
|
c12693fc9f
|
Added jastrow_jast_qmckl_spin_independent
|
2025-04-18 11:01:41 +02:00 |
|
|
|
ae3ca6d50e
|
Added save_energy to casscf
|
2025-04-11 19:00:08 +02:00 |
|
eginer
|
29603f9d91
|
adapted rs_ks_scf
|
2025-04-03 17:31:08 +02:00 |
|
|
|
edfa7aeb5e
|
Fixed qp_convert now using trexio in the middle
|
2025-04-01 20:29:22 +02:00 |
|
|
|
976c5aeb5e
|
Add a few functions for spherical/cartesian arrays
|
2025-03-21 23:13:55 +01:00 |
|
|
|
854b917735
|
Fixed guess
|
2025-03-19 17:15:26 +01:00 |
|
joguenzl
|
f3f3f3f135
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2025-03-17 16:00:19 +01:00 |
|
joguenzl
|
a4b2bea36f
|
Further basis spoofing for NAO import
|
2025-03-17 15:50:45 +01:00 |
|
|
|
8ae207b343
|
Implemented cartesian -> spherical AO conversion
|
2025-03-14 18:11:37 +01:00 |
|
|
|
69d5811d14
|
Change for Powell in geom_opt
|
2025-03-07 15:54:55 +01:00 |
|
|
|
ad0c807a53
|
Change for Powell in geom_opt
|
2025-03-07 15:41:18 +01:00 |
|
|
|
1775df957c
|
Added geometry optimization script
|
2025-03-07 15:31:48 +01:00 |
|
|
|
9d2a2ee754
|
Introducing trexion convention
|
2025-02-12 12:01:04 +01:00 |
|
|
|
4b9939e738
|
Fix qp_exc_energy.py:195: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated
|
2025-02-03 13:41:46 +01:00 |
|
|
|
ef234305e7
|
Fixed ao_normalization. CP2K OK
|
2025-01-22 11:06:53 +01:00 |
|
|
|
33ff78d7b3
|
Fixed TREXIO norm problems
|
2025-01-21 16:04:20 +01:00 |
|
Yann Damour
|
b0191f2c72
|
Update qp_import_trexio.py
If True the export under trexio format followed by the import under trexio format leads to a wrong energy
|
2025-01-17 04:24:27 +01:00 |
|
|
|
88c49a03ce
|
Fixed qp_import_trexio.py
|
2024-12-18 17:01:31 +01:00 |
|
eginer
|
b17934d604
|
merge
|
2024-12-13 17:36:19 +01:00 |
|
eginer
|
e4b9e4a901
|
fitting ok
|
2024-12-12 12:32:41 +01:00 |
|
|
|
1931b80fc5
|
Fixing trexio import
|
2024-12-05 16:05:22 +01:00 |
|
|
|
5dec303871
|
Fix PySCF import
|
2024-12-03 13:44:55 +01:00 |
|
|
|
7a0194d576
|
Fixed problems with trexio files coming from cp2k
|
2024-11-27 14:19:53 +01:00 |
|
|
|
560406c1fd
|
Removed print in trexio interface
|
2024-11-25 15:11:22 +01:00 |
|
|
|
25b175df2f
|
Fix TREXIO import problems
|
2024-11-25 15:08:13 +01:00 |
|
|
|
869e45a7e5
|
Fixed qp_import_trexio.py
continuous-integration/drone/push Build is failing
|
2024-11-01 10:36:32 +01:00 |
|
|
|
b68cc4ef9a
|
qp_import_trexio.py
|
2024-11-01 10:30:54 +01:00 |
|
Abdallah Ammar
|
5528968287
|
Qmckl TC JAstrow: jast -> j2e
|
2024-10-06 13:21:53 +02:00 |
|
|
|
df01997603
|
Add possibility to use spherical trexio files
continuous-integration/drone/push Build is failing
|
2024-09-13 13:37:47 +02:00 |
|
eginer
|
3600c3c5ca
|
removed stupid dead link for PYSCF_EOMCC.py
|
2024-05-22 17:02:26 +02:00 |
|
eginer
|
fca30b9479
|
minor modifs
continuous-integration/drone/push Build is failing
|
2024-05-21 13:01:48 +02:00 |
|
eginer
|
6fb0f2a58e
|
modified scripts/get_fci_tc_conv.sh according to new printing
|
2024-05-21 12:53:55 +02:00 |
|
eginer
|
7335e29784
|
updated get_fci_tc_conv.sh
|
2024-05-06 17:47:48 +02:00 |
|
|
|
43b83ee8e9
|
Better error message
|
2024-04-09 12:34:35 +02:00 |
|
|
|
00859876d5
|
Fixed read/write in qp_edit
continuous-integration/drone/push Build is failing
|
2024-03-18 17:53:22 +01:00 |
|
|
|
a29c67a738
|
Implemented #322
continuous-integration/drone/push Build is failing
|
2024-03-16 15:21:40 +01:00 |
|
eginer
|
3f861a41b5
|
added the thresh_de_tc_angles keyword in minimize tc angles
|
2024-03-08 17:27:18 +01:00 |
|
|
|
4f296efb66
|
Fixed qp_export_as_tgz
continuous-integration/drone/push Build is failing
|
2023-12-05 17:19:47 +01:00 |
|
|
|
d4d4393956
|
cas_ful -> cas_full
continuous-integration/drone/push Build is failing
|
2023-11-11 16:13:23 +01:00 |
|
|
|
6b4b7afbe4
|
Merge branch 'macos' into dev-stable
|
2023-10-23 15:30:35 +02:00 |
|
|
|
8b34372baa
|
Merged erf modules, and moved mu_erf into hamiltonian module
|
2023-10-16 16:18:58 +02:00 |
|
|
|
145e18f394
|
Fixed openmp bug
continuous-integration/drone/push Build is failing
|
2023-09-26 18:39:13 +02:00 |
|
|
|
cfd0c87505
|
Added script to import CHAMP Jastrow
continuous-integration/drone/push Build is failing
|
2023-09-26 13:59:03 +02:00 |
|
|
|
a493e15110
|
Fix int64 overflow in qp_import_trexio
continuous-integration/drone/push Build is failing
|
2023-09-25 14:26:43 +02:00 |
|
|
|
2c6bdd9bb9
|
Update EZFIO, and qp_import_trexio for UHF
|
2023-09-22 16:25:56 +02:00 |
|
|
|
c44d624ceb
|
Added Jastrow parameters in EZFIO
continuous-integration/drone/push Build is failing
|
2023-09-19 15:26:50 +02:00 |
|
|
|
1e12eba42b
|
Changed how libraries are handled
|
2023-09-19 14:43:42 +02:00 |
|
|
|
bb80a3c2a2
|
Minor fix in trexio import
|
2023-08-25 09:37:05 +02:00 |
|
|
|
f9fdd1effd
|
python -> python3
|
2023-08-21 14:54:41 +02:00 |
|
|
|
caa11f20ea
|
Fixed singles when no beta exc
continuous-integration/drone/push Build is failing
|
2023-06-10 11:56:07 +02:00 |
|
