|
|
64022d88d7
|
Added Input_electrons.ml
|
2014-10-21 23:23:37 +02:00 |
|
|
|
c1cbf80080
|
Input_cisd_sc2.ml
|
2014-10-21 22:18:57 +02:00 |
|
|
|
7f76f8e2c6
|
Added Input_determinants.ml
|
2014-10-20 12:19:12 +02:00 |
|
|
|
b07365c52f
|
Added Input_cis.ml
|
2014-10-18 23:18:54 +02:00 |
|
|
|
161e54ad15
|
Working on ocaml input
|
2014-10-18 00:10:25 +02:00 |
|
|
|
844553e9e2
|
Added bielec_integrals input in ocaml
|
2014-10-17 22:25:45 +02:00 |
|
|
|
fea8dfd891
|
Updated save_for_qmcchem (mo_classif)
|
2014-10-17 15:07:07 +02:00 |
|
|
|
fd5f3dfcff
|
Logfactorial for binom
|
2014-10-16 23:13:38 +02:00 |
|
|
|
f79d6dd622
|
Optimized provides in if statements
|
2014-10-15 15:19:34 +02:00 |
|
|
|
8343697d6f
|
Removed touch in copy_H_apply_buffer_to_wf
|
2014-10-15 14:06:47 +02:00 |
|
|
|
85709d2fd4
|
Eigenstate of S^2 OK
|
2014-10-15 10:08:00 +02:00 |
|
|
|
5119450119
|
Accelerated openmp selection
|
2014-10-14 17:30:30 +02:00 |
|
|
|
f18f96e76e
|
Integrals AO not recalcaulated if not necessary
|
2014-10-10 14:59:03 +02:00 |
|
|
|
72e59ec688
|
Improved makefile
|
2014-10-10 00:33:32 +02:00 |
|
|
|
12d6f6a568
|
Added ocaml qp_run
|
2014-10-10 00:26:49 +02:00 |
|
|
|
c1d8e6d29a
|
Corrected bug when reading basis set
|
2014-10-09 12:26:17 +02:00 |
|
|
|
6eaadc9b0c
|
Update create_ezfio_fom_xyz to add basis set name
|
2014-10-09 10:47:08 +02:00 |
|
Anthony Scemama
|
72c8a93249
|
Corrected NEEDED_MODULES
|
2014-10-09 10:36:29 +02:00 |
|
|
|
1f17af5306
|
NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs
|
2014-10-08 23:24:55 +02:00 |
|
|
|
0ee2a47d2e
|
Improved qpackage command
|
2014-10-08 23:06:47 +02:00 |
|
|
|
692eba018d
|
Options n_states_diag in ezfio corrected
|
2014-10-08 13:14:51 +02:00 |
|
|
|
66abccfdfb
|
Bug in bitlist order corrected
|
2014-10-08 13:00:25 +02:00 |
|
|
|
655c0ad737
|
setup_environment.sh
|
2014-10-08 12:13:07 +02:00 |
|
|
|
45d9331cd7
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-10-08 12:00:45 +02:00 |
|
|
|
80956939a0
|
Added basis sets
|
2014-10-08 09:31:59 +02:00 |
|
|
|
e7b81a11de
|
Added qp_print.ml
|
2014-10-07 19:33:11 +02:00 |
|
Manu
|
590cc9574b
|
Working on S^2
|
2014-10-07 16:23:19 +02:00 |
|
Manu
|
5e7644e166
|
Bug in setup_environment corrected
|
2014-10-07 16:22:07 +02:00 |
|
Manu
|
168335cfdc
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-10-07 15:26:40 +02:00 |
|
|
|
5d72e3d4ff
|
Ocaml setup environment
|
2014-10-07 15:25:21 +02:00 |
|
|
|
287a2b1ef3
|
Added ocaml/opam install in setup_environment.sh
|
2014-10-07 14:45:44 +02:00 |
|
Manu
|
8718f5fd35
|
minor changes
|
2014-10-06 15:49:16 +02:00 |
|
|
|
0a8ebcfbd3
|
Test fock orb
|
2014-10-04 09:28:35 +02:00 |
|
|
|
34d81fc372
|
MO to AO and AO to MO subroutines
|
2014-10-03 15:24:04 +02:00 |
|
|
|
9a439a25ac
|
Added progress bar
|
2014-10-02 01:06:13 +02:00 |
|
|
|
444c45a06b
|
Forgot file
|
2014-10-01 21:00:57 +02:00 |
|
|
|
3cc8fca451
|
Fixed issue #12
|
2014-09-29 20:36:48 +02:00 |
|
|
|
609cc1b7a4
|
Accelerated AO integrals
|
2014-09-26 19:17:00 +02:00 |
|
|
|
9485610d5d
|
Vector aligned accelerates AO integrals
|
2014-09-26 14:52:27 +02:00 |
|
|
|
79457c87fb
|
15% acceleration in AOs
|
2014-09-26 14:35:39 +02:00 |
|
|
|
1efb1c3687
|
Gained another 21% on AO integrals
|
2014-09-25 00:35:24 +02:00 |
|
|
|
56df7257af
|
35% acceleration of AO integrals
|
2014-09-24 17:53:52 +02:00 |
|
|
|
f99c4c16cf
|
Small HF acceleration
|
2014-09-22 23:41:19 +02:00 |
|
|
|
466fb8eb50
|
Safer thresholds in integrals
|
2014-09-22 22:00:42 +02:00 |
|
|
|
8842c1ff76
|
Direct integral driven HF
|
2014-09-22 21:02:10 +02:00 |
|
|
|
636d6b2e0d
|
Hartree-Fock is lightning fast
|
2014-09-22 20:19:56 +02:00 |
|
|
|
de866cf780
|
Merge branch 'master' into HF_accel
|
2014-09-22 18:26:56 +02:00 |
|
|
|
0f6cecccfa
|
HF small Acceleration
|
2014-09-22 18:26:22 +02:00 |
|
|
|
eb25d52e22
|
Not working
|
2014-09-20 23:45:18 +02:00 |
|
|
|
3918134a4f
|
Added Schrwartz screening
|
2014-09-19 11:35:53 +02:00 |
|
