Thomas Applencourt
|
4a82305042
|
Print debug for n !!
|
2015-04-14 09:26:58 +02:00 |
|
|
|
2b4f760e34
|
Accelerated spindeterminants
|
2015-04-14 02:00:58 +02:00 |
|
Anthony Scemama
|
38716d2e88
|
Merge pull request #7 from LCPQ/master
Merge with V2
|
2015-04-13 23:50:51 +02:00 |
|
Thomas Applencourt
|
79ee1f5a08
|
Working for the LOCAL part of NaCl
|
2015-04-13 18:50:37 +02:00 |
|
Thomas Applencourt
|
268b252e11
|
Working for Li2 but with **WARNING** bad convergence in int_prod_bessel
|
2015-04-13 18:38:46 +02:00 |
|
Thomas Applencourt
|
25f3b2ee01
|
Working for Li2 but with **WARNING** bad convergence in int_prod_bessel
|
2015-04-13 15:04:27 +02:00 |
|
Thomas Applencourt
|
e07351c729
|
Pseduo readme
|
2015-04-13 13:36:01 +02:00 |
|
Thomas Applencourt
|
70de4546b8
|
Merge pull request #8 from TApplencourt/master
Merge
|
2015-04-13 13:44:22 +02:00 |
|
Thomas Applencourt
|
5947026af0
|
Fix update_README.py
|
2015-04-13 10:55:48 +02:00 |
|
Thomas Applencourt
|
e4b4871cb5
|
Remove fancy_type pickled when Make veryclean is call
|
2015-04-13 09:57:17 +02:00 |
|
Thomas Applencourt
|
92ce14a9b0
|
true -> True for the convention
|
2015-04-13 09:51:36 +02:00 |
|
|
|
38c10bd390
|
psi_svd_matrix built in parallel
|
2015-04-11 13:13:44 +02:00 |
|
|
|
7d7626df53
|
Cleaning
|
2015-04-10 19:32:35 +02:00 |
|
Thomas Applencourt
|
0e9f78d51d
|
Merge #2
|
2015-04-10 18:13:06 +02:00 |
|
Thomas Applencourt
|
6958490a02
|
Merge
|
2015-04-10 18:10:03 +02:00 |
|
Thomas Applencourt
|
1abca0aa68
|
Trying to merge
|
2015-04-10 18:05:47 +02:00 |
|
|
|
47d913a9ce
|
Fixed CAS-SD
|
2015-04-10 17:26:07 +02:00 |
|
Thomas Applencourt
|
c1d69942c0
|
working bug ugly pot_ao_ints
|
2015-04-10 16:02:21 +02:00 |
|
|
|
6ac88cf789
|
Forgot file
|
2015-04-10 11:06:33 +02:00 |
|
|
|
44e4cbe4b3
|
Forgot file
|
2015-04-10 10:37:07 +02:00 |
|
Thomas Applencourt
|
1cb79a58a4
|
Realy ugly (need to use create_ez and set alpha and beta), but working
|
2015-04-10 09:43:28 +02:00 |
|
|
|
17126c779e
|
Forgt EZFIO.cfg file
|
2015-04-10 00:45:09 +02:00 |
|
|
|
8bb2c8c898
|
Removed debug in connected_to_ref.irp.f
|
2015-04-10 00:44:12 +02:00 |
|
|
|
b5b211aaea
|
MRCC is parallelized
|
2015-04-09 23:59:06 +02:00 |
|
|
|
0f2bdedb90
|
Moves psi_cas in Dets
|
2015-04-09 22:32:25 +02:00 |
|
|
|
99e63935d4
|
MRCC works
|
2015-04-09 21:46:37 +02:00 |
|
|
|
102bbb0b4f
|
Lots of minor fixes
|
2015-04-09 21:46:28 +02:00 |
|
|
|
dd1a51af63
|
CAS-SD and CAS-SD selected
|
2015-04-09 10:57:15 +02:00 |
|
Thomas Applencourt
|
64ea60c727
|
Working Local
|
2015-04-07 16:59:42 +02:00 |
|
Thomas Applencourt
|
cca5ebc404
|
Move need.irp.f into MonoInts
|
2015-04-07 14:24:05 +02:00 |
|
|
|
dcd9310033
|
Solved problem with lowercases
|
2015-04-07 10:50:37 +02:00 |
|
Thomas Applencourt
|
ef65e3e513
|
New int.f90 working with A=B=C
|
2015-04-07 10:27:22 +02:00 |
|
|
|
9b2324ae51
|
Solved problem with lowercases
|
2015-04-07 10:17:38 +02:00 |
|
Thomas Applencourt
|
5240e59d40
|
Mv Pseudo in MonoInts
|
2015-04-07 08:48:10 +02:00 |
|
Thomas Applencourt
|
37e049ea1a
|
Add ezfio support
|
2015-04-03 18:44:08 +02:00 |
|
|
|
fe3c2bb875
|
Minor changes
|
2015-04-03 14:26:14 +02:00 |
|
Thomas Applencourt
|
e5c2d5ee65
|
add michel routine
|
2015-04-03 13:34:27 +02:00 |
|
|
|
3a00a533f2
|
Merge branch 'master' of git://github.com/TApplencourt/quantum_package into TApplencourt-master
|
2015-04-03 12:39:03 +02:00 |
|
Thomas Applencourt
|
26e41d52a5
|
Fix conflicts
|
2015-04-02 15:04:18 +02:00 |
|
Thomas Applencourt
|
2a58db3f77
|
Fix conflicts
|
2015-04-02 15:03:30 +02:00 |
|
|
|
b797a9ed69
|
Merge branch 'master' of git://github.com/LCPQ/quantum_package
Conflicts:
src/NEEDED_MODULES
|
2015-04-02 12:08:13 +02:00 |
|
Anthony Scemama
|
98f2454592
|
Merge pull request #3 from TApplencourt/master
BiInt => Bi_elec_integrales and many minor bug
|
2015-04-02 12:04:10 +02:00 |
|
|
|
2204bc4aba
|
Corrected CAS-SD bug
|
2015-04-02 11:40:16 +02:00 |
|
|
|
c8c64a76ff
|
Renamed psi_generators in psi_det_generators
|
2015-04-02 10:26:45 +02:00 |
|
|
|
a95adca2c7
|
Working on MRCC
|
2015-04-02 10:13:33 +02:00 |
|
Thomas Applencourt
|
1b6a3d74a1
|
Add print into output on cisd_sc2_selection.irp.f
|
2015-04-01 15:50:34 +02:00 |
|
Thomas Applencourt
|
780b0276ee
|
Amelioration of unit test
|
2015-04-01 14:56:52 +02:00 |
|
Thomas Applencourt
|
88db8c9ae6
|
Add new type Disk_access (Read Write None)
|
2015-04-01 14:14:01 +02:00 |
|
|
|
ad75f3fd68
|
Working on MRCC
|
2015-04-01 13:23:02 +02:00 |
|
|
|
18b038e06d
|
Corrected little bugs
|
2015-04-01 13:22:00 +02:00 |
|
Thomas Applencourt
|
855e839c35
|
'=' is not alowed in EZFIO.cfg. Ocaml bug
|
2015-03-31 11:45:18 +02:00 |
|
Thomas Applencourt
|
ba805c3d8e
|
'=' is not alowed in EZFIO.cfg. Ocaml bug
|
2015-03-31 11:41:07 +02:00 |
|
Thomas Applencourt
|
0a8d393dbc
|
BiInt => Bielec_integrals
|
2015-03-31 10:51:11 +02:00 |
|
Thomas Applencourt
|
951a4e35e0
|
CISD (SC)^2 into CISD (SC)^2 SELECTED cause is the name of the module
|
2015-03-31 09:33:16 +02:00 |
|
Anthony Scemama
|
98da6c7a3e
|
Merge pull request #2 from TApplencourt/master
Add EZFIO.cfg
|
2015-03-30 18:59:31 +02:00 |
|
Thomas Applencourt
|
ac7490635a
|
Add EZFIO.cfg to ezfio_generate_ocaml
|
2015-03-30 17:36:39 +02:00 |
|
Thomas Applencourt
|
4c3803f383
|
Add mo_guess into EZFIO.cfg
|
2015-03-30 16:50:27 +02:00 |
|
Thomas Applencourt
|
96d69921ff
|
Beter doc for ei_handler
|
2015-03-30 14:56:00 +02:00 |
|
Thomas Applencourt
|
580d2a26df
|
Merge branch 'master' of github.com:TApplencourt/quantum_package
|
2015-03-30 11:59:36 +02:00 |
|
Thomas Applencourt
|
ed0aaefbea
|
Merge pull request #3 from LCPQ/master
Merge
|
2015-03-30 12:13:02 +02:00 |
|
Thomas Applencourt
|
757b785f30
|
Fix unit_test
|
2015-03-30 11:47:56 +02:00 |
|
Thomas Applencourt
|
53f473cfae
|
Add EZFIO.cfg to Hartree_fock
|
2015-03-30 11:17:09 +02:00 |
|
|
|
be8818538a
|
Completed SVD ezfio for QMC=Chem
|
2015-03-28 00:15:09 +01:00 |
|
Thomas Applencourt
|
b281ab1248
|
Input need a default, not output !
|
2015-03-27 16:56:35 +01:00 |
|
Thomas Applencourt
|
fe93782666
|
ei_handler write Input_full_ci.ml
|
2015-03-27 16:12:47 +01:00 |
|
|
|
3284b9d645
|
Added spindeterminants EZFIO routines
|
2015-03-27 13:38:44 +01:00 |
|
|
|
7679af0061
|
Improved Hartree-Fock convergence
|
2015-03-26 23:57:17 +01:00 |
|
|
|
ad3a1792a5
|
Corrected SegFault with ifort
|
2015-03-26 23:38:40 +01:00 |
|
Thomas Applencourt
|
9d27774df1
|
Cleaning of ezfio_generate_provider.py
|
2015-03-26 20:26:20 +01:00 |
|
|
|
a500848a8b
|
Improved Ocaml makefile
|
2015-03-26 01:35:50 +01:00 |
|
|
|
951538a01d
|
Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
scripts/ezfio_interface.py
scripts/install_ocaml.sh
|
2015-03-26 01:02:12 +01:00 |
|
|
|
cfb1aac932
|
Repaired QP
|
2015-03-26 00:44:37 +01:00 |
|
|
|
6b2496d0ed
|
Lots of cleaning in scripts and Makefiles
|
2015-03-26 00:33:45 +01:00 |
|
Manu
|
72eb7905bb
|
add the possibility to avoid the skip in the generators with the select_max criterion and add a full_ci_no_skip.irp.f that uses it
|
2015-03-25 22:41:49 +01:00 |
|
Thomas Applencourt
|
7332f5c655
|
INPORTANT
Add interface : output or interface : input in EZFIO.cfg
Update INSTALL.md
Clean ezfio_interface.py
|
2015-03-25 15:27:35 +01:00 |
|
Manu
|
07f47915e8
|
Merge branch 'master' of https://github.com/LCPQ/quantum_package
|
2015-03-25 12:10:50 +01:00 |
|
Manu
|
29143cbe0a
|
Fixed bugs of DDCI
|
2015-03-25 12:06:50 +01:00 |
|
|
|
4e852bf9a5
|
Fixed EZFIO.cfg
|
2015-03-25 10:54:17 +01:00 |
|
|
|
8748e8e3f4
|
FOrgot EZFIO.cfg
|
2015-03-25 09:30:46 +01:00 |
|
|
|
a6367d4b57
|
Introduce ezfio_interface.py and EZFIO.cfg in Full_CI
|
2015-03-24 19:52:01 +01:00 |
|
|
|
85d611c1ba
|
Compiles with gfortran. Closes #33
|
2015-03-24 09:39:13 +01:00 |
|
|
|
7015449031
|
Beginning work on CASINO interface
|
2015-03-23 17:18:48 +01:00 |
|
|
|
2b4c391c1d
|
Cleaning of types in mo integrals
|
2015-03-22 20:48:37 +01:00 |
|
|
|
59045f3f73
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2015-03-20 11:35:45 +01:00 |
|
|
|
a094629601
|
Added Huckel guess and fixed compatibility with new EMSL
|
2015-03-20 11:34:24 +01:00 |
|
Manu
|
3f001ce4cf
|
corrected DDCI
|
2015-03-20 10:58:24 +01:00 |
|
|
|
695df46a77
|
Accelerated H_core guess O(N4) -> O(N3)
|
2015-03-20 09:03:50 +01:00 |
|
|
|
3205f83db0
|
Added SVD test program
|
2015-03-20 00:15:58 +01:00 |
|
|
|
f4fe3c4035
|
Added SVD providers and routines
|
2015-03-20 00:15:34 +01:00 |
|
|
|
5c957cf1f2
|
Merged eginer-master
|
2015-03-19 21:14:52 +01:00 |
|
|
|
39bf2889ce
|
Removed memory bottleneck in CISD SC2
|
2015-03-19 14:08:26 +01:00 |
|
Manu
|
e700670de4
|
corrected NEEDED_MODULES in src
|
2015-03-18 13:16:53 +01:00 |
|
Manu
|
31dc7cc641
|
add create_excitations.irp.f
|
2015-03-18 11:38:55 +01:00 |
|
Manu
|
f5315414b0
|
Merge branch 'master' of https://github.com/LCPQ/quantum_package
|
2015-03-18 11:35:39 +01:00 |
|
Manu
|
6a6c197b9a
|
updated NEEDED_MODULES in src repository
|
2015-03-18 11:35:16 +01:00 |
|
|
|
17d7bda91c
|
Cleaned output of CISD SC2
|
2015-03-17 22:39:11 +01:00 |
|
|
|
3515cf953b
|
Better estimated PT2
|
2015-03-16 18:30:38 +01:00 |
|
Manu
|
a4593d7e17
|
DDCI is working from scratch
|
2015-03-16 17:33:37 +01:00 |
|
Manu
|
1291270ee9
|
modified minor things in DDCI
|
2015-03-16 17:18:52 +01:00 |
|
Manu
|
0ac8bc5b0b
|
add inact bitmask/virtual bitmasks and 2h-2p filter
|
2015-03-16 14:39:31 +01:00 |
|
|
|
487ec77613
|
Added CAS_SD and generators_CAS
|
2015-03-02 13:58:00 +01:00 |
|
|
|
b358afb610
|
Changed bitmask_reference to bitmask_cas
|
2015-03-02 12:06:31 +01:00 |
|
|
|
c6886056b3
|
Bitmasks documentation
|
2015-03-02 10:38:06 +01:00 |
|
|
|
7a71170f5f
|
Bitmasks documentation
|
2015-03-02 10:32:04 +01:00 |
|
|
|
fa725b305e
|
Bug when N_int > 4 corrected
|
2015-02-23 19:24:21 +01:00 |
|
|
|
b7beac4557
|
Added var_pt2_ratio program to stop at a constant ratio variational/(variational+PT2)
|
2015-02-23 12:37:43 +01:00 |
|
|
|
3530cb67d1
|
Bug when saving excited states solevd
|
2015-02-12 16:36:41 +01:00 |
|
|
|
8ad5ab45fc
|
Bug in irpf90 installation
|
2015-01-19 16:37:29 +01:00 |
|
Anthony Scemama
|
aec0bc01e7
|
Update README.rst
|
2015-01-19 11:13:28 +01:00 |
|
|
|
f735a6f7c4
|
Added interface for NECI
|
2015-01-19 10:41:58 +01:00 |
|
|
|
b16f2a7e48
|
Minor changes
|
2015-01-19 10:38:07 +01:00 |
|
|
|
9676f62674
|
A lot of cleaning. Removed CIS_dressed.
|
2015-01-15 14:00:00 +01:00 |
|
|
|
17ee86908f
|
make -j NPROC
|
2015-01-11 21:40:04 +01:00 |
|
|
|
32ce5e46d0
|
make compiles everything
|
2015-01-11 20:28:33 +01:00 |
|
|
|
d6e172ca4a
|
Repaired SCF
|
2015-01-11 16:01:46 +01:00 |
|
|
|
292261dc2a
|
Added INSTALL.md
|
2015-01-09 23:52:44 +01:00 |
|
Manu
|
134cefd8cc
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Dets/determinants.irp.f
src/NEEDED_MODULES
|
2015-01-09 17:12:42 +01:00 |
|
Manu
|
04206f8d31
|
mend
|
2015-01-09 17:11:31 +01:00 |
|
Manu
|
28a733ef8d
|
add primitive basis and correct NEEDED_MODULES
|
2015-01-09 16:58:24 +01:00 |
|
|
|
dc590f5bb5
|
Compiles again
|
2015-01-08 20:35:29 +01:00 |
|
|
|
0d5de32c29
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2015-01-08 20:15:32 +01:00 |
|
Manu
|
c759078572
|
add ao_overlap.irp.f and NEEDED_MODULES for Molden
|
2015-01-08 16:22:19 +01:00 |
|
|
|
e93477c205
|
Better qp_edit.ml for errors in determinants
|
2015-01-08 00:19:51 +01:00 |
|
Manu
|
7f6e33b9be
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/AOs/aos.irp.f
src/Dets/determinants.irp.f
src/NEEDED_MODULES
|
2015-01-07 18:05:09 +01:00 |
|
Manu
|
077816dfff
|
Minor changes
|
2015-01-07 17:59:31 +01:00 |
|
Manu
|
0242bf9303
|
Molden interface
|
2015-01-07 16:52:58 +01:00 |
|
|
|
2365aeb4da
|
save energy in ezfio
|
2015-01-06 19:12:17 +01:00 |
|
|
|
85cf60bc97
|
Do an H_core guess in Hartree-Fock is MOs don't exist
|
2015-01-04 22:29:19 +01:00 |
|
|
|
e3fff202b8
|
Added MD5 key in AOs for check in MOs
|
2014-12-26 00:17:34 +01:00 |
|
|
|
177c6722ac
|
Added 6-31g_star basis set
|
2014-12-11 01:37:49 +01:00 |
|
|
|
c934814821
|
Correct again bug in occ_pattern
|
2014-12-10 16:06:50 +01:00 |
|
|
|
dce39c7dd1
|
Cleaning in determinants
|
2014-11-28 23:01:29 +01:00 |
|
|
|
4f630520d1
|
Added sorting with 3 1st electrons
|
2014-11-28 19:50:48 +01:00 |
|
|
|
94cb029ba6
|
Cleaning in determinants
|
2014-11-28 09:48:56 +01:00 |
|
|
|
47d8660402
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-11-13 10:59:00 +01:00 |
|
|
|
19cf9deeb7
|
N_det-1 in bit_tmp
|
2014-11-13 10:58:23 +01:00 |
|
Manu
|
c8a24f1080
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-11-13 10:43:30 +01:00 |
|
Manu
|
66ab8d5e2a
|
Bug in bit_tmp
|
2014-11-13 10:43:26 +01:00 |
|
|
|
be4baee2e8
|
Now ocaml compiles again
|
2014-11-12 21:58:13 +01:00 |
|
Manu
|
5a49f18d65
|
Minor modifs
|
2014-11-12 14:26:57 +01:00 |
|
|
|
9fd9159f04
|
Update scripts for irpf90 and ezfio
|
2014-11-04 01:03:50 +01:00 |
|
|
|
ea1a4523c1
|
Added ~mo_tot_num in MO_number.of_int
|
2014-10-30 12:25:20 +01:00 |
|
|
|
b983563551
|
Corrected S^2 eigenfunction bug
|
2014-10-28 17:56:29 +01:00 |
|
|
|
82a285774c
|
Bug in psi_det N_det psi_coef
|
2014-10-28 17:16:51 +01:00 |
|
|
|
523793d39f
|
If external libs are missing (cryptokit), run 'make external_libs' in ocaml dir
|
2014-10-27 22:08:45 +01:00 |
|
|
|
adadc45efa
|
Added lock on selection buffer
|
2014-10-27 15:33:22 +01:00 |
|
|
|
f95fee22bf
|
Checking map_integrals.irp.f
|
2014-10-27 12:40:30 +01:00 |
|
Manu
|
4beca8f42d
|
Starting work on DDCI
|
2014-10-24 19:28:54 +02:00 |
|
Thomas APPLENCOURT
|
ed977defac
|
Write good format for the ezfio mo_classif
|
2014-10-22 09:59:50 +02:00 |
|
Thomas APPLENCOURT
|
410f564a04
|
Remove one useless if in N_det
|
2014-10-21 09:40:46 +02:00 |
|
|
|
7f76f8e2c6
|
Added Input_determinants.ml
|
2014-10-20 12:19:12 +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 |
|
|
|
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 |
|
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 |
|
|
|
45d9331cd7
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-10-08 12:00:45 +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
|
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 |
|
|
|
1316735589
|
Added key -> i,j,k,l function in maps
|
2014-09-19 11:32:45 +02:00 |
|
|
|
ef46f87bc6
|
Accelerated Hartree-Fock
|
2014-09-19 02:01:06 +02:00 |
|
|
|
0fb8c3b7ae
|
xyz to ezfio works
|
2014-09-18 17:01:43 +02:00 |
|
Anthony Scemama
|
3c0bdc9572
|
Added truncate_wf
|
2014-09-17 12:27:04 +02:00 |
|
Anthony Scemama
|
9bce6b8a2e
|
Added default for n_int in ocaml
|
2014-09-17 11:49:00 +02:00 |
|
|
|
cb509d2d93
|
Changing qp_set_mo_class.ml. Not finished yet
|
2014-09-16 18:58:42 +02:00 |
|
|
|
17c71c3162
|
Selectors and generators default -> 0.999 of norm
|
2014-09-06 01:04:48 +02:00 |
|
|
|
cf475aedf7
|
Acceleration
|
2014-09-06 00:51:55 +02:00 |
|
|
|
b2e65031e6
|
Acceleration : parallelism of PT2
|
2014-09-05 23:55:03 +02:00 |
|
|
|
563a8bea4d
|
Added xyz types in symmetry (ocaml)
|
2014-08-27 16:38:13 +02:00 |
|
|
|
9bffc0883b
|
Added molecule in ocaml
|
2014-08-24 20:00:26 +02:00 |
|
|
|
96de00ea77
|
Removed check_output in update_README.py
|
2014-08-24 17:22:12 +02:00 |
|
Manu
|
1229781220
|
Bug in map_integrals.irp.d fixed
|
2014-08-21 11:14:30 +02:00 |
|
Manu
|
8a966ed732
|
Bug fixed in perturbation_projected_sc2
|
2014-08-16 19:00:29 +02:00 |
|
Manu
|
6f805d17d5
|
CISD_SC2_selection with n_det_max_cisd_sc2, pt2_max and do_pt2_end
|
2014-08-16 16:06:27 +02:00 |
|
|
|
942b9339c6
|
Added ezfio_defaults in data
|
2014-07-29 14:23:33 +02:00 |
|
|
|
61771af83a
|
Removed H_apply_threshold
|
2014-07-29 12:11:26 +02:00 |
|
|
|
590c5628e4
|
setup_environment.sh bug solved
|
2014-07-28 14:09:55 +02:00 |
|
Manu
|
ce7ee6cc6f
|
Fixed bug in FCI
|
2014-07-16 15:35:51 +02:00 |
|
Manu
|
a282c8d4ae
|
Wall_0
|
2014-07-16 14:03:05 +02:00 |
|
|
|
275fe6aca8
|
test.irp.f is now checked
|
2014-07-14 18:52:32 +02:00 |
|
|
|
8fe64c8b9b
|
Corrected tests in AOs
|
2014-07-14 18:45:10 +02:00 |
|
|
|
a9f871cd49
|
Hartree-Fock fixed when ao_num /= mo_tot_num
|
2014-07-14 17:38:03 +02:00 |
|
|
|
849c57e6d9
|
Changed control-C to sig_usr2
|
2014-07-14 17:10:50 +02:00 |
|
Manu
|
c9929fb92d
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-07-12 12:21:12 +02:00 |
|
Manu
|
8bb8e1f7c2
|
CIS_DT cleaned, add Full_ci/parameters.irp.f
|
2014-07-12 12:20:53 +02:00 |
|
|
|
7fed44c5ad
|
Started to introduce coarray Fortran in integrals
|
2014-07-10 02:33:46 +02:00 |
|
Manu
|
762fbd41cc
|
parameters.irp.f
|
2014-07-09 22:44:42 +02:00 |
|
|
|
17c157a1f3
|
save wavefunction general merged
|
2014-07-09 14:52:42 +02:00 |
|
Manu
|
964a245737
|
add CIS full for starting with CIS wave function
|
2014-07-09 00:41:08 +02:00 |
|
Manu
|
23351d6896
|
do not read wf systematic
|
2014-06-27 10:16:40 +02:00 |
|
Manu
|
985562b645
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/MOGuess/NEEDED_MODULES
|
2014-06-26 15:02:33 +02:00 |
|
|
|
974636b265
|
Generators were broken in previous commit
|
2014-06-26 09:30:06 +02:00 |
|
|
|
ff86d51c5f
|
Hartree-Fock works well
|
2014-06-25 14:58:58 +02:00 |
|
Manu
|
fee0041769
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/MOGuess/NEEDED_MODULES
|
2014-06-25 00:14:04 +02:00 |
|
Manu
|
3956533b84
|
add NEEDED_MODULES in MOguess
|
2014-06-25 00:13:17 +02:00 |
|
|
|
f3fc0fdb8a
|
Natural orbitals implemented
|
2014-06-20 18:35:26 +02:00 |
|
|
|
0fb0b9e2ec
|
Put do_mono/diexcitations in generate_h_apply.py
|
2014-06-20 15:23:04 +02:00 |
|
|
|
62a5e15126
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Hartree_Fock/HF_density_matrix_ao.irp.f
src/Hartree_Fock/mo_SCF_iterations.irp.f
src/MOs/cholesky_mo.irp.f
|
2014-06-19 22:42:49 +02:00 |
|
|
|
12c47364ca
|
Better Hartree-Fock
|
2014-06-19 22:38:35 +02:00 |
|
|
|
89a7e3a644
|
DIIS on the way...
|
2014-06-19 17:58:45 +02:00 |
|
|
|
270dc053fa
|
Bug in generators
|
2014-06-12 23:02:41 +02:00 |
|
|
|
42d8b4c404
|
Improved Hartree-Fock
|
2014-06-12 22:08:53 +02:00 |
|
|
|
3beea8d230
|
Added mo_occ and mo_density_matrix providers
|
2014-06-12 16:37:22 +02:00 |
|
|
|
40df4452cf
|
Added missing NEEDED_MODULES
|
2014-06-12 16:21:20 +02:00 |
|
|
|
ba3caadcc2
|
Added Cholesky MO routine
|
2014-06-12 16:20:07 +02:00 |
|
Manu
|
09b43e57e0
|
add CID, CID_selected, CID_SC2_selected, just for fun ...
|
2014-06-11 00:44:07 +02:00 |
|
Manu
|
69c38b2b24
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-06-10 23:08:47 +02:00 |
|
|
|
5818f4f255
|
Bug corrected in saved wave function
|
2014-06-09 00:34:36 +02:00 |
|
|
|
fd5a6ce174
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-06-08 23:58:00 +02:00 |
|
|
|
0385ded0e4
|
Restart does not work
|
2014-06-08 00:22:43 +02:00 |
|
|
|
33e8f41268
|
Save wavefunction
|
2014-06-07 22:07:50 +02:00 |
|
|
|
5c7a4da88d
|
Setup environment repaired
|
2014-06-07 16:44:37 +02:00 |
|
Manu
|
4896d1cc8a
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-06-06 16:22:59 +02:00 |
|
Manu
|
503cea9378
|
add threshold_convergence_SC2
|
2014-06-06 16:22:54 +02:00 |
|
|
|
103a3d92f4
|
Acceleration for single ref methods
|
2014-06-06 16:19:14 +02:00 |
|
|
|
7e0b254c48
|
Introduced ib_jb pairs in H_apply
|
2014-06-06 14:51:00 +02:00 |
|
Manu
|
0f8f18497e
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/CISD_SC2_selected/cisd_sc2_selection.irp.f
|
2014-06-05 02:46:36 +02:00 |
|
Manu
|
f985e07211
|
Better selection
|
2014-06-05 02:45:31 +02:00 |
|
|
|
f6f111dfff
|
Accelerated SC2
|
2014-06-04 21:28:43 +02:00 |
|
Manu
|
e91d11a6af
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-06-04 17:22:20 +02:00 |
|
Manu
|
61574b3fa0
|
CISD_SC2_selected works
|
2014-06-04 17:22:09 +02:00 |
|
|
|
c4cfc0b3d6
|
Corrected bitmask bug for Multi-reference
|
2014-06-03 19:14:12 +02:00 |
|
|
|
66963eefb8
|
Asserts removed
|
2014-06-02 22:41:05 +02:00 |
|
