LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-24 13:23:41 +01:00
Code Issues Releases Wiki Activity
1,583 Commits 6 Branches 5 Tags 93 MiB
eb15a392be
Commit Graph

742 Commits

Author SHA1 Message Date
Thomas Applencourt
6465b8e9fd Set_ezfio_module_energy for DDCI and CAS_SD and and a COMPILE_RUN.md tutorial 2015-06-03 18:33:35 +02:00
Thomas Applencourt
be114d1d88 BYE BYE MAKEFILE ninja ! 2015-06-03 17:52:41 +02:00
Thomas Applencourt
c63cbab3ee Fix include 2015-06-03 15:32:43 +02:00
Thomas Applencourt
e99034d3f9 Try to merge... 2015-06-03 14:03:11 +02:00
Thomas Applencourt
515020863c Add missing tree 2015-06-03 13:52:38 +02:00
Thomas Applencourt
8bf723dcfc Mega cleaning. 2015-06-02 18:17:59 +02:00
Thomas Applencourt
7396f2985f Modify some file 2015-06-02 15:47:24 +02:00
Anthony Scemama
e4942942eb Repaired Travis 2015-05-28 13:18:34 +02:00
Thomas Applencourt
5f0883c05c Fix cache_compile.py and ninja make all the binary 2015-05-28 12:03:14 +02:00
Anthony Scemama
0267780a19 Compiles with IRPF90/ninja 2015-05-28 01:22:02 +02:00
Thomas Applencourt
ba49beff36 Remove makefile.depend dependancy ! 2015-05-27 11:02:13 +02:00
Anthony Scemama
80210ba8cc Repaired travis 2015-05-27 00:55:29 +02:00
Anthony Scemama
23a8215da3 Updated pseudo_grid 2015-05-26 23:35:35 +02:00
Anthony Scemama
1e12737e0e Changed pseudo_ao in EZFIO 2015-05-26 21:37:17 +02:00
Thomas Applencourt
af1acde61f Add Update_readme to ninja 2015-05-26 17:43:43 +02:00
Thomas Applencourt
9746c6df28 Add ninja instaler, First try travis 2015-05-26 10:42:21 +02:00
Thomas Applencourt
47b8ca4873 Ninja work now /tmp/ninja/ninja -v -d explain build_all_binary! 2015-05-25 18:40:20 +02:00
Anthony Scemama
54a1487abb Travis didn't compile 2015-05-21 11:41:10 +02:00
Thomas Applencourt
c392599f84 Still working on ninja 2015-05-21 11:30:15 +02:00
Anthony Scemama
23e3f5c5e8 Forgot file 2015-05-21 10:58:55 +02:00
Anthony Scemama
e50e967018 Added Davidson in MRCC 2015-05-21 10:15:13 +02:00
Thomas Applencourt
b91e0048df Add cache for the fortran 2015-05-20 16:01:41 +02:00
Thomas Applencourt
de5a05377a Add ninja.build generator 2015-05-18 12:12:44 +02:00
Thomas Applencourt
538dfff980 New Working (maybe?) makefile 2015-05-15 16:30:43 +02:00
Anthony Scemama
7c0fd00c1f Added module DensityFit 2015-05-13 22:53:26 +02:00
Thomas Applencourt
6e182577e3 Cleaning makefile 2015-05-13 18:15:01 +02:00
Thomas Applencourt
4ce217a354 n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance 2015-05-12 15:14:54 +02:00
Thomas Applencourt
1157baa8e3 Fix a dependancy when disosiate bielec_integral and mono_elec 2015-05-12 11:55:52 +02:00
Thomas Applencourt
6d8004e723 Change Bielec_integrals => Integrals_Bielec 2015-05-12 11:30:05 +02:00
Thomas Applencourt
f628bdee18 Rename MonoInts into Integrals_Monoelec 2015-05-12 11:05:07 +02:00
Thomas Applencourt
1a634b4ed2 Change image name, add image in README.rst, and add Graphviz in dependancy 2015-05-12 10:39:49 +02:00
Thomas Applencourt
5777753d6b Add all.png to git 2015-05-12 10:05:20 +02:00
Anthony Scemama
e438d8582b Removed Output module 2015-05-11 19:41:56 +02:00
Anthony Scemama
3d91adf84b CLeaning pseudos 2015-05-11 17:58:42 +02:00
Anthony Scemama
0c9d9b50dd Move do_pseudo 2015-05-11 15:50:39 +02:00
Anthony Scemama
71a43d2ed1 Split Vloc/Vnon_loc 2015-05-11 15:33:08 +02:00
Anthony Scemama
e34c22adc2 Merge branch 'TApplencourt-master' 2015-05-11 15:06:23 +02:00
Anthony Scemama
e82be2bcd9 Reset pot_ao_ints.f 2015-05-11 15:06:22 +02:00
Anthony Scemama
4d82bd5fe8 Split pseudo in local/non-local 2015-05-11 14:54:43 +02:00
Thomas Applencourt
78bbef97fc Add missing file 2015-05-11 14:45:37 +02:00
Thomas Applencourt
4a45182ff7 Put pseudo in pseudo and add suport for SIZE un ezfio.cfg 2015-05-11 14:40:55 +02:00
Thomas Applencourt
02cfbc8a8d Merge branch 'master' of github.com:TApplencourt/quantum_package 2015-05-07 16:22:42 +02:00
Thomas Applencourt
dd93830594 Merge pull request #14 from scemama/master 
Merger with scemama
 2015-05-07 16:37:46 +02:00
Thomas Applencourt
8147c04a21 Remove warning print for convergance 2015-05-07 15:41:59 +02:00
Thomas Applencourt
2ec05fd08d Remove overflow and 400% acceleration 2015-05-07 15:30:38 +02:00
Anthony Scemama
0a1ba724aa Fixed bugs 2015-05-06 18:26:36 +02:00
Anthony Scemama
8ee7b87954 Removed print 2015-05-06 17:02:59 +02:00
Anthony Scemama
d6ec67e840 Fixed Full CAS-SD 2015-05-06 17:01:45 +02:00
Anthony Scemama
bfddb4f9d9 Added EZFIO.cfg and s2_eig test in diag 2015-05-06 15:05:08 +02:00
Thomas Applencourt
9452013782 More clarity 2015-05-05 21:01:23 +02:00
Thomas Applencourt
bd95f3f86e Gain a Major 50% in int integral 2015-05-05 19:58:33 +02:00
Thomas Applencourt
17155b5ec1 Optimise a litle the pseudo(10-20%) 2015-05-05 19:13:32 +02:00
Thomas Applencourt
92258bb7a3 Remove test_int useless function 2015-05-05 16:00:35 +02:00
Thomas Applencourt
c1c684b0e7 >50% acceleration of int.f90 2015-05-05 15:40:23 +02:00
Thomas Applencourt
db8f905b98 Integration with the new code 2015-05-05 13:39:11 +02:00
Thomas Applencourt
eeb60de46d solve overflow error in int.f90 for the pseudo 2015-05-05 11:56:37 +02:00
Anthony Scemama
7fa6c5f607 Equations in LaTeX format in pseudo 2015-05-05 11:44:04 +02:00
Thomas Applencourt
7ccfee69a5 Add qp_utils.py for cache decorator, remove pickl in ei_handler.py 2015-05-05 11:05:27 +02:00
Thomas Applencourt
ad3d6317b2 Add Pseudo Unit Test for SO2 2015-05-05 10:28:04 +02:00
Anthony Scemama
3b30e4fa4a Fixed PATH error 2015-05-04 19:44:09 +02:00
Anthony Scemama
ac285a09d9 Merge branch 'master' of github.com:scemama/quantum_package 2015-05-04 19:24:25 +02:00
Thomas Applencourt
1a9ced8f25 Merge with ao_normalized_ordered_.... 2015-05-04 19:05:28 +02:00
Thomas Applencourt
d916fb0b1b Fix NEEDED_MODULE and qp_create_module 2015-05-04 17:30:48 +02:00
Thomas Applencourt
c283e6b688 Change create_module.sh into qp_create_module.sh and so on 2015-05-04 16:03:38 +02:00
Thomas Applencourt
df086e5edd Remove check_dependencies.sh, is no handle by module_handler.py 2015-05-04 15:53:42 +02:00
Anthony Scemama
b2a6161083 No more SVD in spindeterminants 2015-05-04 15:20:14 +02:00
Thomas Applencourt
fdc415b4a2 Rename only_children... into module_handler.py 2015-05-04 15:03:53 +02:00
Thomas Applencourt
6316d5a1fd Cleaning only_children_to_all_genealogy.py 2015-05-04 10:30:22 +02:00
Thomas Applencourt
cdc9f46428 Suport pseudo in qp_create 2015-05-02 14:50:23 +02:00
Thomas Applencourt
b1ab3c5ce4 Add EZFIO.cfg for Pseudo_integrals 2015-05-02 13:53:45 +02:00
Thomas Applencourt
e5096621f2 Fix set_pseudo_integrals_do_pseudo = False in test 2015-05-02 13:29:57 +02:00
Thomas Applencourt
a531fa6b29 Add Pseudo_integrals folder 2015-05-02 12:58:21 +02:00
Thomas Applencourt
af52b1c4c3 Fix merge issue 2015-05-01 10:37:05 +02:00
Thomas Applencourt
acb6b7b16a Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES 2015-04-30 18:56:04 +02:00
Thomas Applencourt
5d29f3c8d9 Put prepare_ezfio.sh in ezfio_interface/ 2015-04-30 14:27:32 +02:00
Thomas Applencourt
281dd89c25 Move create script into create folder 2015-04-30 14:10:41 +02:00
Thomas Applencourt
1938425cfe Add a return condition for kmax=1, lmax=1 and v_kl=0.d0 in vpseudo 2015-04-28 18:12:16 +02:00
Thomas Applencourt
be4db7c56d delete the **** parameters 2015-04-28 17:18:19 +02:00
Thomas Applencourt
185616f7e3 Add capitzalise to EZFIO_convert_output for consitenciy 2015-04-28 14:03:44 +02:00
Anthony Scemama
14d59648af Changed ao_coef to ao_coef_normalized_ordered 2015-04-25 01:10:02 +02:00
Thomas Applencourt
0199837d2c Merging... 2015-04-21 17:51:30 +02:00
Thomas Applencourt
2090015c61 Merge pull request #10 from TApplencourt/master 
Merge with master
 2015-04-21 18:00:32 +02:00
Thomas Applencourt
cda3a5ee9c Working ! 2015-04-21 17:43:03 +02:00
Thomas Applencourt
fbab2d613e New version of int.f90 for big alpha but not to much 2015-04-21 10:23:03 +02:00
Thomas Applencourt
bf997c5583 Add all the mising file... 2015-04-20 18:42:52 +02:00
Thomas Applencourt
8054b1e58a New version of int.f90 for big alpha but not to much 2015-04-20 17:17:36 +02:00
Thomas Applencourt
3e2a3dfe0e Put ezfio_filanme in output_ 2015-04-20 15:41:19 +02:00
Thomas Applencourt
3b59fca0c7 Add EZFIO.cfg in determinants 2015-04-20 15:20:38 +02:00
Thomas Applencourt
78d42e2455 Add ezfio_dir to optional keyword in EZFIO.cfg 2015-04-20 09:48:38 +02:00
Thomas Applencourt
db558258b2 Remove WILL be DELETED and change ezfio_with_default in concequance 2015-04-20 09:11:12 +02:00
Anthony Scemama
030c89b957 Solved True/true problem 2015-04-19 16:45:31 +02:00
Thomas Applencourt
1fc1124d95 Remove open mp and add tmp array 2015-04-16 09:41:16 +02:00
Thomas Applencourt
b964301fd6 Put all the same size and allocate in int.f90 2015-04-14 16:14:58 +02:00
Thomas Applencourt
4a82305042 Print debug for n !! 2015-04-14 09:26:58 +02:00
Anthony Scemama
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
Anthony Scemama
38c10bd390 psi_svd_matrix built in parallel 2015-04-11 13:13:44 +02:00
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
6ac88cf789 Forgot file 2015-04-10 11:06:33 +02:00
Anthony Scemama
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
Anthony Scemama
17126c779e Forgt EZFIO.cfg file 2015-04-10 00:45:09 +02:00
Anthony Scemama
8bb2c8c898 Removed debug in connected_to_ref.irp.f 2015-04-10 00:44:12 +02:00
Anthony Scemama
b5b211aaea MRCC is parallelized 2015-04-09 23:59:06 +02:00
Anthony Scemama
0f2bdedb90 Moves psi_cas in Dets 2015-04-09 22:32:25 +02:00
Anthony Scemama
99e63935d4 MRCC works 2015-04-09 21:46:37 +02:00
Anthony Scemama
102bbb0b4f Lots of minor fixes 2015-04-09 21:46:28 +02:00
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
2204bc4aba Corrected CAS-SD bug 2015-04-02 11:40:16 +02:00
Anthony Scemama
c8c64a76ff Renamed psi_generators in psi_det_generators 2015-04-02 10:26:45 +02:00
Anthony Scemama
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
Anthony Scemama
ad75f3fd68 Working on MRCC 2015-04-01 13:23:02 +02:00
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
3284b9d645 Added spindeterminants EZFIO routines 2015-03-27 13:38:44 +01:00
Anthony Scemama
7679af0061 Improved Hartree-Fock convergence 2015-03-26 23:57:17 +01:00
Anthony Scemama
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
Anthony Scemama
a500848a8b Improved Ocaml makefile 2015-03-26 01:35:50 +01:00
Anthony Scemama
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
Anthony Scemama
cfb1aac932 Repaired QP 2015-03-26 00:44:37 +01:00
Anthony Scemama
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
Anthony Scemama
4e852bf9a5 Fixed EZFIO.cfg 2015-03-25 10:54:17 +01:00
Anthony Scemama
8748e8e3f4 FOrgot EZFIO.cfg 2015-03-25 09:30:46 +01:00
Anthony Scemama
a6367d4b57 Introduce ezfio_interface.py and EZFIO.cfg in Full_CI 2015-03-24 19:52:01 +01:00
Anthony Scemama
85d611c1ba Compiles with gfortran. Closes #33 2015-03-24 09:39:13 +01:00
Anthony Scemama
7015449031 Beginning work on CASINO interface 2015-03-23 17:18:48 +01:00
Anthony Scemama
2b4c391c1d Cleaning of types in mo integrals 2015-03-22 20:48:37 +01:00
Anthony Scemama
59045f3f73 Merge branch 'master' of github.com:LCPQ/quantum_package 2015-03-20 11:35:45 +01:00
Anthony Scemama
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
Anthony Scemama
695df46a77 Accelerated H_core guess O(N4) -> O(N3) 2015-03-20 09:03:50 +01:00
Anthony Scemama
3205f83db0 Added SVD test program 2015-03-20 00:15:58 +01:00
Anthony Scemama
f4fe3c4035 Added SVD providers and routines 2015-03-20 00:15:34 +01:00
Anthony Scemama
5c957cf1f2 Merged eginer-master 2015-03-19 21:14:52 +01:00
Anthony Scemama
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
Anthony Scemama
17d7bda91c Cleaned output of CISD SC2 2015-03-17 22:39:11 +01:00
Anthony Scemama
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
Anthony Scemama
487ec77613 Added CAS_SD and generators_CAS 2015-03-02 13:58:00 +01:00
Anthony Scemama
b358afb610 Changed bitmask_reference to bitmask_cas 2015-03-02 12:06:31 +01:00
Anthony Scemama
c6886056b3 Bitmasks documentation 2015-03-02 10:38:06 +01:00
Anthony Scemama
7a71170f5f Bitmasks documentation 2015-03-02 10:32:04 +01:00
Anthony Scemama
fa725b305e Bug when N_int > 4 corrected 2015-02-23 19:24:21 +01:00
Anthony Scemama
b7beac4557 Added var_pt2_ratio program to stop at a constant ratio variational/(variational+PT2) 2015-02-23 12:37:43 +01:00
Anthony Scemama
3530cb67d1 Bug when saving excited states solevd 2015-02-12 16:36:41 +01:00
Anthony Scemama
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
Anthony Scemama
f735a6f7c4 Added interface for NECI 2015-01-19 10:41:58 +01:00
Anthony Scemama
b16f2a7e48 Minor changes 2015-01-19 10:38:07 +01:00
Anthony Scemama
9676f62674 A lot of cleaning. Removed CIS_dressed. 2015-01-15 14:00:00 +01:00
Anthony Scemama
17ee86908f make -j NPROC 2015-01-11 21:40:04 +01:00
Anthony Scemama
32ce5e46d0 make compiles everything 2015-01-11 20:28:33 +01:00
Anthony Scemama
d6e172ca4a Repaired SCF 2015-01-11 16:01:46 +01:00
Anthony Scemama
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
Anthony Scemama
dc590f5bb5 Compiles again 2015-01-08 20:35:29 +01:00
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
2365aeb4da save energy in ezfio 2015-01-06 19:12:17 +01:00
Anthony Scemama
85cf60bc97 Do an H_core guess in Hartree-Fock is MOs don't exist 2015-01-04 22:29:19 +01:00
Anthony Scemama
e3fff202b8 Added MD5 key in AOs for check in MOs 2014-12-26 00:17:34 +01:00
Anthony Scemama
177c6722ac Added 6-31g_star basis set 2014-12-11 01:37:49 +01:00
Anthony Scemama
c934814821 Correct again bug in occ_pattern 2014-12-10 16:06:50 +01:00
Anthony Scemama
dce39c7dd1 Cleaning in determinants 2014-11-28 23:01:29 +01:00
Anthony Scemama
4f630520d1 Added sorting with 3 1st electrons 2014-11-28 19:50:48 +01:00
Anthony Scemama
94cb029ba6 Cleaning in determinants 2014-11-28 09:48:56 +01:00
Anthony Scemama
47d8660402 Merge branch 'master' of github.com:LCPQ/quantum_package 2014-11-13 10:59:00 +01:00
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
9fd9159f04 Update scripts for irpf90 and ezfio 2014-11-04 01:03:50 +01:00
Anthony Scemama
ea1a4523c1 Added ~mo_tot_num in MO_number.of_int 2014-10-30 12:25:20 +01:00
Anthony Scemama
b983563551 Corrected S^2 eigenfunction bug 2014-10-28 17:56:29 +01:00
Anthony Scemama
82a285774c Bug in psi_det N_det psi_coef 2014-10-28 17:16:51 +01:00
Anthony Scemama
523793d39f If external libs are missing (cryptokit), run 'make external_libs' in ocaml dir 2014-10-27 22:08:45 +01:00
Anthony Scemama
adadc45efa Added lock on selection buffer 2014-10-27 15:33:22 +01:00
Anthony Scemama
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
Anthony Scemama
7f76f8e2c6 Added Input_determinants.ml 2014-10-20 12:19:12 +02:00
Anthony Scemama
fea8dfd891 Updated save_for_qmcchem (mo_classif) 2014-10-17 15:07:07 +02:00
Anthony Scemama
fd5f3dfcff Logfactorial for binom 2014-10-16 23:13:38 +02:00
Anthony Scemama
f79d6dd622 Optimized provides in if statements 2014-10-15 15:19:34 +02:00
Anthony Scemama
8343697d6f Removed touch in copy_H_apply_buffer_to_wf 2014-10-15 14:06:47 +02:00
Anthony Scemama
85709d2fd4 Eigenstate of S^2 OK 2014-10-15 10:08:00 +02:00
Anthony Scemama
5119450119 Accelerated openmp selection 2014-10-14 17:30:30 +02:00
Anthony Scemama
f18f96e76e Integrals AO not recalcaulated if not necessary 2014-10-10 14:59:03 +02:00
Anthony Scemama
12d6f6a568 Added ocaml qp_run 2014-10-10 00:26:49 +02:00
Anthony Scemama
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
Anthony Scemama
1f17af5306 NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs 2014-10-08 23:24:55 +02:00
Anthony Scemama
0ee2a47d2e Improved qpackage command 2014-10-08 23:06:47 +02:00
Anthony Scemama
692eba018d Options n_states_diag in ezfio corrected 2014-10-08 13:14:51 +02:00
Anthony Scemama
45d9331cd7 Merge branch 'master' of github.com:LCPQ/quantum_package 2014-10-08 12:00:45 +02:00
Anthony Scemama
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
Anthony Scemama
0a8ebcfbd3 Test fock orb 2014-10-04 09:28:35 +02:00
Anthony Scemama
34d81fc372 MO to AO and AO to MO subroutines 2014-10-03 15:24:04 +02:00
Anthony Scemama
9a439a25ac Added progress bar 2014-10-02 01:06:13 +02:00
Anthony Scemama
444c45a06b Forgot file 2014-10-01 21:00:57 +02:00
Anthony Scemama
3cc8fca451 Fixed issue #12 2014-09-29 20:36:48 +02:00
Anthony Scemama
609cc1b7a4 Accelerated AO integrals 2014-09-26 19:17:00 +02:00
Anthony Scemama
9485610d5d Vector aligned accelerates AO integrals 2014-09-26 14:52:27 +02:00
Anthony Scemama
79457c87fb 15% acceleration in AOs 2014-09-26 14:35:39 +02:00
Anthony Scemama
1efb1c3687 Gained another 21% on AO integrals 2014-09-25 00:35:24 +02:00
Anthony Scemama
56df7257af 35% acceleration of AO integrals 2014-09-24 17:53:52 +02:00
Anthony Scemama
f99c4c16cf Small HF acceleration 2014-09-22 23:41:19 +02:00
Anthony Scemama
466fb8eb50 Safer thresholds in integrals 2014-09-22 22:00:42 +02:00
Anthony Scemama
8842c1ff76 Direct integral driven HF 2014-09-22 21:02:10 +02:00
Anthony Scemama
636d6b2e0d Hartree-Fock is lightning fast 2014-09-22 20:19:56 +02:00
Anthony Scemama
de866cf780 Merge branch 'master' into HF_accel 2014-09-22 18:26:56 +02:00
Anthony Scemama
0f6cecccfa HF small Acceleration 2014-09-22 18:26:22 +02:00
Anthony Scemama
eb25d52e22 Not working 2014-09-20 23:45:18 +02:00
Anthony Scemama
3918134a4f Added Schrwartz screening 2014-09-19 11:35:53 +02:00
Anthony Scemama
1316735589 Added key -> i,j,k,l function in maps 2014-09-19 11:32:45 +02:00
Anthony Scemama
ef46f87bc6 Accelerated Hartree-Fock 2014-09-19 02:01:06 +02:00
Anthony Scemama
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
Anthony Scemama
cb509d2d93 Changing qp_set_mo_class.ml. Not finished yet 2014-09-16 18:58:42 +02:00
Anthony Scemama
17c71c3162 Selectors and generators default -> 0.999 of norm 2014-09-06 01:04:48 +02:00
Anthony Scemama
cf475aedf7 Acceleration 2014-09-06 00:51:55 +02:00
Anthony Scemama
b2e65031e6 Acceleration : parallelism of PT2 2014-09-05 23:55:03 +02:00
Anthony Scemama
563a8bea4d Added xyz types in symmetry (ocaml) 2014-08-27 16:38:13 +02:00
Anthony Scemama
9bffc0883b Added molecule in ocaml 2014-08-24 20:00:26 +02:00
Anthony Scemama
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
Anthony Scemama
942b9339c6 Added ezfio_defaults in data 2014-07-29 14:23:33 +02:00
Anthony Scemama
61771af83a Removed H_apply_threshold 2014-07-29 12:11:26 +02:00
Anthony Scemama
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
Anthony Scemama
275fe6aca8 test.irp.f is now checked 2014-07-14 18:52:32 +02:00
Anthony Scemama
8fe64c8b9b Corrected tests in AOs 2014-07-14 18:45:10 +02:00
Anthony Scemama
a9f871cd49 Hartree-Fock fixed when ao_num /= mo_tot_num 2014-07-14 17:38:03 +02:00
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
974636b265 Generators were broken in previous commit 2014-06-26 09:30:06 +02:00
Anthony Scemama
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
Anthony Scemama
f3fc0fdb8a Natural orbitals implemented 2014-06-20 18:35:26 +02:00
Anthony Scemama
0fb0b9e2ec Put do_mono/diexcitations in generate_h_apply.py 2014-06-20 15:23:04 +02:00
Anthony Scemama
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
Anthony Scemama
12c47364ca Better Hartree-Fock 2014-06-19 22:38:35 +02:00
Anthony Scemama
89a7e3a644 DIIS on the way... 2014-06-19 17:58:45 +02:00
Anthony Scemama
270dc053fa Bug in generators 2014-06-12 23:02:41 +02:00
Anthony Scemama
42d8b4c404 Improved Hartree-Fock 2014-06-12 22:08:53 +02:00
Anthony Scemama
3beea8d230 Added mo_occ and mo_density_matrix providers 2014-06-12 16:37:22 +02:00
Anthony Scemama
40df4452cf Added missing NEEDED_MODULES 2014-06-12 16:21:20 +02:00
Anthony Scemama
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
Anthony Scemama
5818f4f255 Bug corrected in saved wave function 2014-06-09 00:34:36 +02:00
Anthony Scemama
fd5a6ce174 Merge branch 'master' of github.com:LCPQ/quantum_package 2014-06-08 23:58:00 +02:00
Anthony Scemama
0385ded0e4 Restart does not work 2014-06-08 00:22:43 +02:00
Anthony Scemama
33e8f41268 Save wavefunction 2014-06-07 22:07:50 +02:00
Anthony Scemama
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
Anthony Scemama
103a3d92f4 Acceleration for single ref methods 2014-06-06 16:19:14 +02:00
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
c4cfc0b3d6 Corrected bitmask bug for Multi-reference 2014-06-03 19:14:12 +02:00
Anthony Scemama
66963eefb8 Asserts removed 2014-06-02 22:41:05 +02:00
Anthony Scemama
dcd5a1274b Previous commit broke SingleRefMethod 2014-06-02 21:47:13 +02:00
Anthony Scemama
c91e1749f2 Accelerated selection 2014-06-02 21:43:55 +02:00
Manu
dbb1a7b7f9 mv pert_sc2.irp.f in Perturbation 2014-06-02 19:35:42 +02:00
Manu
129fa6a65d modified output in SC2 2014-06-02 19:33:42 +02:00
Manu
2bdf2d83f4 Merge branch 'master' of github.com:LCPQ/quantum_package 2014-06-02 19:06:15 +02:00
Manu
9e76f5396b mv SC2.irp.f diagonalize_CI_SC2.irp.f 2014-06-02 19:06:04 +02:00
Anthony Scemama
79ad24bee4 Accelerated openmp 2014-06-02 18:49:34 +02:00