eginer
|
3707519743
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-02-23 16:38:57 +01:00 |
|
eginer
|
ef3a52f54d
|
added write_pt_charges.py
|
2023-02-23 16:38:40 +01:00 |
|
eginer
|
656709b7c1
|
added tc spin density
|
2023-02-23 16:12:00 +01:00 |
|
|
|
ad02fa9694
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-02-22 09:59:28 +01:00 |
|
|
|
0d6de7ce3d
|
Created codemeta.json
|
2023-02-22 09:51:08 +01:00 |
|
eginer
|
5aab702257
|
removed stupid print in dft_utils_in_r/dm_in_r.irp.f
|
2023-02-21 18:20:15 +01:00 |
|
eginer
|
e68c2cbf4b
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-02-19 10:51:22 +01:00 |
|
eginer
|
342a337b46
|
added the nuclear repulsion in src/tc_bi_ortho/slater_tc_opt_diag.irp.f
|
2023-02-19 10:51:07 +01:00 |
|
|
|
43704f8fc7
|
Accelerated 4idx transformation
|
2023-02-16 18:34:47 +01:00 |
|
|
|
edb1b43563
|
Updated PT2
|
2023-02-16 14:15:15 +01:00 |
|
|
|
8429ff9f76
|
Fix sort
|
2023-02-16 11:00:25 +01:00 |
|
|
|
fc84142b5d
|
Fix binom with .99999 and introduce function for 2x2 diag
|
2023-02-16 10:47:20 +01:00 |
|
|
|
80346a781d
|
Conversion factors
|
2023-02-16 10:46:16 +01:00 |
|
|
|
9a429e35c8
|
Sorting with C stdlib
|
2023-02-16 10:45:53 +01:00 |
|
|
|
4b12d32a44
|
Fix submodule
|
2023-02-16 10:35:06 +01:00 |
|
|
|
af120b30c5
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-02-16 10:11:10 +01:00 |
|
|
|
9755fb812c
|
Merge branch 'master' into dev-stable
|
2023-02-15 16:42:51 +01:00 |
|
|
|
e74d588970
|
Merge pull request #246 from QuantumPackage/bugfix
Fixed HCore guess with spherical MOs
|
2023-02-15 16:42:15 +01:00 |
|
|
|
e12f13598a
|
Fixed HCore guess with spherical MOs
|
2023-02-15 16:26:33 +01:00 |
|
eginer
|
69f014bc9c
|
added nuclear repulsion in the diagonal TC matrix element bi_ortho
|
2023-02-14 23:45:15 +01:00 |
|
eginer
|
8817145e27
|
minor modifs
|
2023-02-13 20:12:33 +01:00 |
|
|
|
d84092a29d
|
Added utils_trust_region directory
|
2023-02-08 16:45:04 +01:00 |
|
|
|
f947412a16
|
Minor changes
|
2023-02-08 16:41:35 +01:00 |
|
|
|
0e576f519e
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-02-08 16:33:52 +01:00 |
|
|
|
81ca29427a
|
Merge pull request #245 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-02-08 16:33:30 +01:00 |
|
eginer
|
bf7d63e1e9
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-02-08 15:40:53 +01:00 |
|
eginer
|
dd4ea54c6c
|
added test in fci_tc_bi_ortho
changed names in ezfio functions in ortho_three_e_ints
changed names in ezfio functions in ortho_three_e_ints
|
2023-02-08 15:36:36 +01:00 |
|
eginer
|
db690d6f5c
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-02-08 15:12:45 +01:00 |
|
eginer
|
dc4d794261
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-02-08 15:12:21 +01:00 |
|
eginer
|
7b62efda87
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-02-08 15:07:16 +01:00 |
|
eginer
|
a4544e229a
|
Removed useless non biorthonormal three-body integrals
|
2023-02-08 15:06:38 +01:00 |
|
|
|
f2724461cd
|
Update print in PT2
|
2023-02-08 14:44:49 +01:00 |
|
eginer
|
353ea69ee8
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-02-08 14:37:44 +01:00 |
|
eginer
|
e3fa3b717e
|
changed names in ezfio functions in ortho_three_e_ints
|
2023-02-08 14:37:25 +01:00 |
|
eginer
|
601c27ccd4
|
changed names in ezfio functions in ortho_three_e_ints
|
2023-02-08 14:08:49 +01:00 |
|
eginer
|
261ff40044
|
added test in fci_tc_bi_ortho
|
2023-02-08 14:02:00 +01:00 |
|
|
|
669e91c0da
|
Merge branch 'master' into dev-stable
|
2023-02-08 13:52:35 +01:00 |
|
|
|
bb6afed2d6
|
Fix CI
|
2023-02-08 13:37:39 +01:00 |
|
|
|
70726f73ab
|
Updated dependencies + configure single branch
|
2023-02-08 13:30:59 +01:00 |
|
|
|
45e73b10ba
|
Fix warning in OCaml
|
2023-02-08 13:12:29 +01:00 |
|
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 |
|
