AbdAmmar
|
fd51b73310
|
added Overlap for general cGTOs
|
2024-10-14 15:57:52 +02:00 |
|
AbdAmmar
|
6edaaef524
|
cosgtos -> cgtos
|
2024-10-14 13:36:09 +02:00 |
|
AbdAmmar
|
cd3c0cb1a9
|
improv cpx erf
|
2024-10-13 01:33:24 +02:00 |
|
AbdAmmar
|
23a242052d
|
few opt in cGTOs
|
2024-10-12 16:44:41 +02:00 |
|
AbdAmmar
|
ac171d49f6
|
saving on lcpq-cluster
|
2024-10-09 11:18:37 +02:00 |
|
AbdAmmar
|
2b6ca938c8
|
Merge pull request #41 from QuantumPackage/dev-stable
Dev stable
|
2024-10-09 10:54:10 +02:00 |
|
Abdallah Ammar
|
68ed788645
|
few optim in cplx Boys fct
|
2024-10-09 10:49:31 +02:00 |
|
Abdallah Ammar
|
7f57051739
|
Fixed cplx Boys fct for real arguments
|
2024-10-09 01:07:57 +02:00 |
|
Abdallah Ammar
|
1f1321c962
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-10-06 13:22:11 +02:00 |
|
Abdallah Ammar
|
5528968287
|
Qmckl TC JAstrow: jast -> j2e
|
2024-10-06 13:21:53 +02:00 |
|
Abdallah Ammar
|
c077dcbb0f
|
Qmckl TC JAstrow: jast -> j2e
|
2024-10-06 13:13:56 +02:00 |
|
|
|
869b2b5ac1
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-10-05 00:03:26 +02:00 |
|
|
|
b3930d977a
|
Improvements to read cholesky integrals from a trexio file
|
2024-10-04 21:52:05 +02:00 |
|
|
|
a894986631
|
abort if cc_update_method is unknown
|
2024-09-28 12:01:53 +02:00 |
|
|
|
14a970a819
|
fix ccsd allocation by properly doing the i32 to i64 conversion
|
2024-09-28 12:00:25 +02:00 |
|
|
|
13ae95fac5
|
Less prints in truncate_wf
|
2024-09-27 16:25:10 +02:00 |
|
|
|
44bfee0c6b
|
Restored print_energy
|
2024-09-27 16:14:45 +02:00 |
|
|
|
682c408ae9
|
Set restore_symmetry and nullify to 10^-15
|
2024-09-27 16:07:25 +02:00 |
|
|
|
cd65662fe2
|
Fix 1 -> 1.d0 in CCSD DIIS
|
2024-09-27 15:39:01 +02:00 |
|
|
|
efcd7420ba
|
Precision in HF energy
|
2024-09-27 15:38:14 +02:00 |
|
|
|
4f8e5e76bb
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-09-27 14:38:13 +02:00 |
|
|
|
0570465788
|
Improve precision in ref_bitmask_energy
|
2024-09-27 14:37:54 +02:00 |
|
|
|
7683786d11
|
Add --args to gdb when -p gdb is used
|
2024-09-27 14:15:48 +02:00 |
|
Yann Damour
|
cc4944ce48
|
Merge pull request #348 from QuantumPackage/Ydrnan-patch-1
Typo qpsh.rst
|
2024-09-27 13:13:04 +02:00 |
|
Yann Damour
|
fead36245c
|
Typo qpsh.rst
|
2024-09-27 10:06:26 +02:00 |
|
|
|
775cfa66d7
|
Set default of distributed_davidson to false
|
2024-09-26 19:27:44 +02:00 |
|
|
|
05ae2f2405
|
Improve mmap in davidson
|
2024-09-26 19:26:16 +02:00 |
|
|
|
0b3b62aec8
|
Can't improve davidsion with storage
|
2024-09-26 19:02:59 +02:00 |
|
|
|
db29e0048a
|
Working on compute_singles
|
2024-09-26 16:21:04 +02:00 |
|
|
|
4c4c65581a
|
Improve mmap interface
|
2024-09-25 11:11:55 +02:00 |
|
|
|
360ac7b128
|
Merge pull request #347 from antoine-marie/overlap
add maximum overlap method in hartree fock
|
2024-09-20 16:09:11 +02:00 |
|
Antoine Marie
|
e9c900fe00
|
add dgemm in max overlap
|
2024-09-19 16:20:54 +02:00 |
|
|
|
fed372d523
|
Fix GPU interface
|
2024-09-18 17:04:47 +02:00 |
|
|
|
d8192df0ca
|
Add rm -f in uninstall plugin
|
2024-09-18 16:44:33 +02:00 |
|
Antoine Marie
|
b68fe9feb2
|
add maximum overlap method in hartree fock
|
2024-09-18 09:43:11 +02:00 |
|
|
|
df01997603
|
Add possibility to use spherical trexio files
|
2024-09-13 13:37:47 +02:00 |
|
eginer
|
9a284e7fcf
|
fixed dependencies in jastrow and mu_of_r
|
2024-09-09 12:23:18 +02:00 |
|
eginer
|
acd2997217
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-09-09 12:10:46 +02:00 |
|
eginer
|
86cc1690e3
|
fixed mu_of_r NEED
|
2024-09-09 12:10:26 +02:00 |
|
eginer
|
d07fb685cd
|
added mu_of_r.irp.f
|
2024-09-09 12:02:00 +02:00 |
|
eginer
|
316d81e8cf
|
fixed termination bug in cholesky for small basis
|
2024-09-09 11:49:19 +02:00 |
|
eginer
|
869efdd077
|
new jpsiking is working on He
|
2024-09-08 19:14:15 +02:00 |
|
eginer
|
974a4977ac
|
starting jpsiking
|
2024-09-08 18:45:15 +02:00 |
|
eginer
|
d9cd6e2b37
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-09-05 22:02:20 +02:00 |
|
eginer
|
1221d48395
|
failure attempts in mu(r)
|
2024-09-05 22:01:22 +02:00 |
|
Yann Damour
|
9ea46e4b42
|
Merge pull request #345 from Ydrnan/dev-stable-properties
fix transition numbering
|
2024-09-05 11:25:48 +02:00 |
|
|
|
aa213eacf9
|
fix transition numbering
|
2024-09-05 11:00:01 +02:00 |
|
AbdAmmar
|
01331ff512
|
Merge pull request #344 from AbdAmmar/dev-stable
Dev stable
|
2024-08-27 15:36:21 +02:00 |
|
AbdAmmar
|
07c4db5ae0
|
Merge pull request #40 from QuantumPackage/dev-stable
Fix state following when N_states_diag is too small
|
2024-08-27 15:25:04 +02:00 |
|
eginer
|
65bef0b266
|
new attempt of mu(r)
|
2024-08-27 15:24:46 +02:00 |
|
