|
|
1772a78f95
|
Removed do_direct_integrals in ezfio
|
2024-10-11 15:36:08 +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 |
|
|
|
0570465788
|
Improve precision in ref_bitmask_energy
|
2024-09-27 14:37:54 +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 |
|
Antoine Marie
|
b68fe9feb2
|
add maximum overlap method in hartree fock
|
2024-09-18 09:43:11 +02:00 |
|
eginer
|
9a284e7fcf
|
fixed dependencies in jastrow and mu_of_r
|
2024-09-09 12:23:18 +02:00 |
|
eginer
|
86cc1690e3
|
fixed mu_of_r NEED
|
2024-09-09 12:10:26 +02:00 |
|
eginer
|
316d81e8cf
|
fixed termination bug in cholesky for small basis
|
2024-09-09 11:49:19 +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 |
|
|
|
aa213eacf9
|
fix transition numbering
|
2024-09-05 11:00:01 +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 |
|
|
|
4d5467218d
|
Fix state following when N_states_diag is too small
|
2024-07-31 17:51:54 +02:00 |
|
Abdallah Ammar
|
eb236e0112
|
Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
|
2024-07-29 17:22:53 +02:00 |
|
|
|
edf3a27534
|
rank_max
|
2024-07-29 16:15:48 +02:00 |
|
eginer
|
cb8bef2ecd
|
added gradients of mu_mf
|
2024-07-24 12:43:20 +02:00 |
|
eginer
|
a0140b9b0a
|
added mu_of_r_mean_field.irp.f
|
2024-07-24 12:20:16 +02:00 |
|
eginer
|
31028f8979
|
fixed some weird dependencies in TC, introduced an AO cholesky 2e function
|
2024-07-16 17:44:48 +02:00 |
|
eginer
|
6985d4d549
|
the casscf does not work with mo optimization ...
|
2024-07-12 18:25:17 +02:00 |
|
eginer
|
228796cff5
|
split the mo_optimization into mo_optimizatio_utils and mo_optimization
|
2024-07-12 17:41:15 +02:00 |
|
eginer
|
d7bf334fc0
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-07-12 16:20:12 +02:00 |
|
eginer
|
505d10084c
|
Choleskization of the CASSCF
|
2024-07-12 16:19:53 +02:00 |
|
eginer
|
56450ed043
|
introduced functions mimicking the arrays
|
2024-07-11 19:09:20 +02:00 |
|
eginer
|
31ec3ace05
|
correct transformation of cholesky vectors on the NO basis
|
2024-07-11 14:22:27 +02:00 |
|
eginer
|
d219dc1026
|
beginning to put cholesky in CASSCF
|
2024-07-11 13:57:28 +02:00 |
|
|
|
6c275d54ef
|
Fix intent
|
2024-07-09 22:14:19 +02:00 |
|
|
|
9ad69bb27d
|
GPU accelerated CCSD
|
2024-07-09 03:27:54 +02:00 |
|
|
|
f09e91cb22
|
Working on CCSD GPU
|
2024-07-09 02:59:26 +02:00 |
|
|
|
5b1e5f84e6
|
Working on r2
|
2024-07-04 14:52:09 +02:00 |
|
|
|
a788426aa5
|
Working on r2
|
2024-07-04 12:01:16 +02:00 |
|
|
|
7ceb8fdcca
|
Finished r1
|
2024-07-03 18:24:13 +02:00 |
|
|
|
d686972988
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-07-03 16:13:17 +02:00 |
|
|
|
2f8e7bd4f7
|
Updated to read CHolesky MO integrals from TREXIO
|
2024-07-03 15:32:38 +02:00 |
|
|
|
cc09f8c61a
|
Minor changes in Cholesky
|
2024-07-03 14:52:20 +02:00 |
|
