eginer
|
26bdbf7193
|
modified cipsi_tc_bi_ortho/selection.irp.f
|
2023-02-08 10:55:03 +01:00 |
|
eginer
|
b258a2f154
|
added fci_tc and cipsi_tc_bi_ortho
|
2023-02-07 17:28:11 +01:00 |
|
eginer
|
80b66dee79
|
added
|
2023-02-07 17:24:09 +01:00 |
|
eginer
|
5bd19df0bc
|
added tc_bi_ortho
|
2023-02-07 17:07:49 +01:00 |
|
eginer
|
00081668f2
|
renamed three_body_ints in ortho_three_e_ints
|
2023-02-07 16:50:54 +01:00 |
|
eginer
|
cc16cea1b0
|
cleaning in tc_scf
|
2023-02-07 16:45:10 +01:00 |
|
|
|
7763b4b0bd
|
Fixing directories without NEED
|
2023-02-07 16:13:08 +01:00 |
|
|
|
f92aa16dfd
|
Force reinstallation of ocaml when configure -i
|
2023-02-07 16:11:47 +01:00 |
|
|
|
75c59840dd
|
OCaml code modernization
|
2023-02-07 16:11:25 +01:00 |
|
|
|
78dcb2c4d5
|
Fix compilation with OCaml 4220e2cb9b
|
2023-02-07 16:11:09 +01:00 |
|
|
|
0cae3b9e94
|
Help message in qp_set_frozen_core
|
2023-02-07 16:10:56 +01:00 |
|
|
|
e71a3d8269
|
Update for ARM: Use OPAMPACK
|
2023-02-07 16:10:47 +01:00 |
|
|
|
87d3275053
|
Ci (#244)
|
2023-02-07 16:08:39 +01:00 |
|
|
|
644fcbcad3
|
Ci (#244)
|
2023-02-07 16:03:10 +01:00 |
|
Emmanuel Giner
|
2e82f6277c
|
Merge pull request #243 from QuantumPackage/dev-stable-pt-charges
Dev stable pt charges
|
2023-02-07 13:53:38 +01:00 |
|
Emmanuel Giner
|
dd7f6ad0d3
|
Merge pull request #242 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-02-07 13:46:48 +01:00 |
|
eginer
|
d6ed501c91
|
added a proper test for tc_scf
|
2023-02-07 13:43:37 +01:00 |
|
eginer
|
2ec8b1f34c
|
added missing bi_ort_ints
|
2023-02-07 13:27:19 +01:00 |
|
eginer
|
c341718982
|
fixed the 10.hf.bats
|
2023-02-07 13:23:00 +01:00 |
|
eginer
|
cf0c8e75ae
|
added point charges test
|
2023-02-07 13:13:14 +01:00 |
|
eginer
|
766fabf1d2
|
point charges work
|
2023-02-07 12:50:33 +01:00 |
|
eginer
|
a4bb488d64
|
tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
|
2023-02-06 19:26:58 +01:00 |
|
eginer
|
ca4cdf56d5
|
added non_hermit_dav
|
2023-02-06 19:03:22 +01:00 |
|
eginer
|
3a68b36515
|
added three_body_ints
|
2023-02-06 19:02:19 +01:00 |
|
eginer
|
4472a6d9be
|
non_h_ints compiles
|
2023-02-06 19:00:35 +01:00 |
|
eginer
|
17d8197a67
|
added ao_many_one_e_ints/ bi_ortho_mos/
|
2023-02-06 18:17:56 +01:00 |
|
|
|
cf5e951311
|
Force reinstallation of ocaml when configure -i
|
2023-02-06 18:15:35 +01:00 |
|
|
|
6a25c3edc9
|
Update zmq module with fortran preprocessor
|
2023-02-06 18:02:11 +01:00 |
|
|
|
5f99e463c7
|
gitignore
|
2023-02-06 18:00:29 +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 |
|
|
|
ddf2035d2b
|
OCaml code modernization
|
2023-02-06 16:32:23 +01:00 |
|
|
|
0cf6d5c969
|
gitignore + removed old cray config file
|
2023-02-06 16:20:22 +01:00 |
|
|
|
5f817af805
|
Fix compilation with OCaml 4220e2cb9b
|
2023-02-06 13:55:46 +01:00 |
|
|
|
a1518175cb
|
Added copper to cc-pcvdz
|
2023-02-06 13:49:10 +01:00 |
|
|
|
bdbcdf13f6
|
Updated config files
|
2023-02-06 13:47:37 +01:00 |
|
|
|
d73347b7b4
|
Help message in qp_set_frozen_core
|
2023-02-06 13:45:27 +01:00 |
|
|
|
78b0e5d68c
|
RELEASE_NOTES.org
|
2023-02-06 13:44:33 +01:00 |
|
|
|
4220e2cb9b
|
Update for ARM: Use OPAMPACK
|
2023-02-06 13:43:09 +01:00 |
|
|
|
ed5419390c
|
Update for bats 1.7
|
2023-02-06 13:42:20 +01:00 |
|
|
|
28549bf042
|
Clean MOs for TCSCF in qp_reset
|
2023-02-06 13:39:16 +01:00 |
|
|
|
10bbe1f06e
|
Release notes
|
2023-02-06 13:38:50 +01:00 |
|
|
|
2b82ad0d4f
|
Fixing directories without NEED
|
2023-02-06 11:46:04 +01:00 |
|
|
|
da344f6bcd
|
Fix documentation
|
2023-01-26 12:46:01 +01:00 |
|
|
|
d387ee549a
|
Fix compilation with gfortran
|
2022-11-01 10:21:36 +01:00 |
|
|
|
71693637b6
|
Fix normalization in qp_edit
|
2022-09-15 18:12:27 +02:00 |
|
|
|
c8109a1f51
|
Fixing tests
|
2022-08-29 15:45:09 +02:00 |
|
|
|
058cf26ae4
|
Update test values
|
2022-08-29 15:31:05 +02:00 |
|
|
|
0a254628e5
|
Update test values
|
2022-08-29 15:31:05 +02:00 |
|
|
|
c429ed483a
|
Discussion list QP
|
2022-07-04 15:20:15 +02:00 |
|
