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95cf564898
|
Lowercase in ocaml
|
2015-07-24 11:23:54 +02:00 |
|
Manu
|
83c8b0c3f8
|
Merge branch 'master' of github.com:eginer/quantum_package
|
2015-07-20 14:39:58 +02:00 |
|
Manu
|
3e3c0567e1
|
MRCC is ok with selected excitation operators
|
2015-07-20 14:19:11 +02:00 |
|
Thomas Applencourt
|
582c608b3e
|
REMOVE EZFIO_FILE/REAMD.rst
|
2015-07-16 15:50:26 +02:00 |
|
Thomas Applencourt
|
99444757b1
|
Epic merge for the doc...
|
2015-07-16 15:44:51 +02:00 |
|
Thomas Applencourt
|
ec9bb7fad8
|
Remove README.rst in Ezfio_file
|
2015-07-16 15:22:29 +02:00 |
|
Thomas Applencourt
|
d067773d3a
|
Fix coherency
|
2015-07-16 15:20:31 +02:00 |
|
Thomas Applencourt
|
e195685c4b
|
Going back to png
|
2015-07-16 14:25:20 +02:00 |
|
Thomas Applencourt
|
aa2166bf1e
|
Beter error handler
|
2015-07-16 12:15:07 +02:00 |
|
Thomas Applencourt
|
c7c9243c21
|
Fix README and graphiz
|
2015-07-16 10:40:57 +02:00 |
|
Emmanuel Giner
|
cd95492768
|
Merge pull request #3 from LCPQ/master
merge
|
2015-07-15 14:16:17 +02:00 |
|
Manu
|
a08101a3b7
|
Pull ok
|
2015-07-15 14:04:56 +02:00 |
|
Manu
|
0b3f0e4af6
|
Trying to pull
|
2015-07-15 14:02:13 +02:00 |
|
Manu
|
69250d7a2e
|
Minor modiffs
|
2015-07-15 14:01:06 +02:00 |
|
Thomas Applencourt
|
447b3b3523
|
Merge pull request #95 from TApplencourt/master
New travis
|
2015-07-15 13:25:46 +02:00 |
|
Thomas Applencourt
|
5bfc28b1f7
|
When uninstall module cleaning fist
|
2015-07-15 11:00:23 +02:00 |
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|
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b6d8531583
|
Accelerated S^2
|
2015-07-14 01:06:28 +02:00 |
|
Emmanuel Giner
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d9ebed61db
|
Merge pull request #2 from scemama/master
MRCC utils
|
2015-07-13 18:31:05 +02:00 |
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|
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05124ab5d4
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Cleaned MRCC in MRCC_Utils
|
2015-07-13 18:00:38 +02:00 |
|
Manu
|
cc89da9db3
|
minor modiff in bitmasks.irp.f
|
2015-07-13 14:55:06 +02:00 |
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|
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70423eb4f0
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Corrected bug for CO2 in pseudopotentials
|
2015-07-07 16:25:17 +02:00 |
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|
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58ada7058f
|
Sort gitignore to avoid stupid conflicts
|
2015-07-04 00:11:06 +02:00 |
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01418be1c7
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Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master
Conflicts:
ocaml/.gitignore
plugins/CAS_SD/.gitignore
plugins/CAS_SD/README.rst
plugins/Full_CI/.gitignore
plugins/Full_CI/README.rst
plugins/Hartree_Fock/.gitignore
plugins/MRCC/.gitignore
plugins/MRCC/README.rst
plugins/MRCC/mrcc_utils.irp.f
plugins/Molden/.gitignore
plugins/Molden/tree_dependency.png
src/Determinants/.gitignore
src/Determinants/README.rst
src/Ezfio_files/README.rst
src/Integrals_Monoelec/.gitignore
src/MOGuess/.gitignore
|
2015-07-03 23:56:32 +02:00 |
|
Manu
|
12e81de1c7
|
MRCC converges with tiny matrixes
|
2015-07-03 19:19:44 +02:00 |
|
|
|
0aff5aa468
|
Pseudo-Corrected NaN in pseudo-potentials
|
2015-07-03 15:42:12 +02:00 |
|
Thomas Applencourt
|
cccc90ea1e
|
Re add EZFIO_file/README.rst
|
2015-07-03 15:40:25 +02:00 |
|
Thomas Applencourt
|
23f03e252e
|
Fix #92
|
2015-07-03 15:07:24 +02:00 |
|
|
|
cc744730db
|
Cleaned MRCC
|
2015-07-03 14:42:55 +02:00 |
|
Thomas Applencourt
|
028b56d040
|
Remove Ezfio_files/README.rst to git. Change to many time
|
2015-07-03 14:32:22 +02:00 |
|
Thomas Applencourt
|
f93eeac8e2
|
Realy fix #84
|
2015-07-03 12:35:24 +02:00 |
|
Thomas Applencourt
|
e91c676dd6
|
Merge pull request #24 from LCPQ/master
Merge with eginer
|
2015-07-03 12:24:01 +02:00 |
|
Thomas Applencourt
|
3d37e2895d
|
Merge pull request #90 from eginer/master
mrcc (var) is ok
|
2015-07-03 12:14:53 +02:00 |
|
Thomas Applencourt
|
ef82cdf124
|
Remove 100 ligne, now generated by AO_Basis/EZFIO.cfg
|
2015-07-03 10:35:17 +02:00 |
|
Thomas Applencourt
|
5b24f53ab6
|
Workaround for ezfio bug
|
2015-07-02 18:51:08 +02:00 |
|
Thomas Applencourt
|
a94d3e0e95
|
AO provider
|
2015-07-02 16:52:34 +02:00 |
|
Thomas Applencourt
|
19ec3a7d3c
|
Move electrons_ezfio.confing into EZFIO.cfg
|
2015-07-02 16:00:59 +02:00 |
|
Thomas Applencourt
|
30dcb63621
|
Move aos_ezfio.confing into EZFIO.cfg
|
2015-07-02 15:55:57 +02:00 |
|
Thomas Applencourt
|
0cf1ccf74e
|
Fixe makefile for the ocaml to always update executable list
|
2015-07-02 10:08:04 +02:00 |
|
Thomas Applencourt
|
a67fd36524
|
Add Casino module
|
2015-07-02 09:55:41 +02:00 |
|
Manu
|
39db434f63
|
MRCC(PT2) converges
|
2015-07-02 00:45:36 +02:00 |
|
|
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66e7409980
|
QP_ROOT substitution in configure
|
2015-07-01 19:29:08 +02:00 |
|
Thomas Applencourt
|
22c5bea198
|
Fix cleaning module bug
|
2015-06-30 10:10:38 +02:00 |
|
Emmanuel Giner
|
b2617ea7fd
|
Merge pull request #1 from LCPQ/master
Update before merge
|
2015-06-29 11:19:39 +02:00 |
|
Manu
|
ee81a80368
|
Beginning the merge with qp old
|
2015-06-29 10:35:29 +02:00 |
|
Thomas Applencourt
|
39aca82195
|
Modify gitignore
|
2015-06-25 16:52:08 +02:00 |
|
Thomas Applencourt
|
84178ec68c
|
Maj doc for CID
|
2015-06-25 10:34:53 +02:00 |
|
Thomas Applencourt
|
ff8746c269
|
Fix bug with 2 provider for mo_label
|
2015-06-25 10:20:36 +02:00 |
|
Thomas Applencourt
|
17526b3d53
|
Fix tag in readme
|
2015-06-24 12:25:19 +02:00 |
|
Thomas Applencourt
|
95c7861cbc
|
Fix #82
|
2015-06-24 11:34:03 +02:00 |
|
Thomas Applencourt
|
4205e42820
|
Fix maj tree
|
2015-06-24 10:51:49 +02:00 |
|
Thomas Applencourt
|
90bec251cb
|
Rename module AOs MOs into {}_Basis
|
2015-06-24 10:32:12 +02:00 |
|
Thomas Applencourt
|
ac37c2dab8
|
Workaround for IRP bug
|
2015-06-24 09:02:22 +02:00 |
|
Thomas Applencourt
|
9dc586364d
|
Remove file
|
2015-06-23 18:00:03 +02:00 |
|
Thomas Applencourt
|
b3676c43d0
|
OK
|
2015-06-23 14:19:54 +02:00 |
|
Thomas Applencourt
|
45054db18e
|
Remove ezfio_config
|
2015-06-23 14:07:03 +02:00 |
|
|
|
0cae555dc1
|
Cleaned aux_basis bug
|
2015-06-22 10:44:18 +02:00 |
|
|
|
b0515ac93e
|
qp_root tmp directory
|
2015-06-22 10:22:00 +02:00 |
|
Thomas Applencourt
|
93eafd009d
|
Update the EZFIO.cfg with the new keyword
|
2015-06-18 15:04:44 +02:00 |
|
Thomas Applencourt
|
4708a2d93c
|
Move densityfit for bad raison
|
2015-06-18 10:23:48 +02:00 |
|
Thomas Applencourt
|
6a91e63cf3
|
Move into plugins
|
2015-06-17 18:23:56 +02:00 |
|
Thomas Applencourt
|
a0fada5676
|
Add suport of symlink in src
|
2015-06-17 18:16:14 +02:00 |
|
Thomas Applencourt
|
65085df038
|
Maj doc
|
2015-06-17 16:16:03 +02:00 |
|
|
|
96a16cc46e
|
Little changes
|
2015-06-11 16:25:35 +02:00 |
|
Thomas Applencourt
|
fbed320e83
|
Working ninja
|
2015-06-10 18:16:29 +02:00 |
|
Thomas Applencourt
|
c63f2117cf
|
We can ninja in a module now
|
2015-06-10 15:46:04 +02:00 |
|
|
|
0a72c3af4c
|
Minor changes
|
2015-06-09 11:15:56 +02:00 |
|
Thomas Applencourt
|
e0f360084e
|
QPACKAGE_ROOT => QP_ROOT =D
|
2015-06-08 14:49:10 +02:00 |
|
Thomas Applencourt
|
58b683ea81
|
Fix import
|
2015-06-04 17:37:43 +02:00 |
|
Thomas Applencourt
|
62ef20c607
|
Cleaning but qp_ninja is now long...
|
2015-06-04 17:01:50 +02:00 |
|
Thomas Applencourt
|
2ecacdd18e
|
Realy fix the readme... Maybe to mush
|
2015-06-04 12:15:54 +02:00 |
|
Thomas Applencourt
|
23921b3e08
|
Add mising tree
|
2015-06-04 12:10:48 +02:00 |
|
Thomas Applencourt
|
30df5835a1
|
update_readme.py and so one
|
2015-06-04 12:09:28 +02:00 |
|
Thomas Applencourt
|
81ca7f2545
|
Remove ASSUMPTIONS.rst. Put it direcly in README.rst
|
2015-06-04 11:17:01 +02:00 |
|
Thomas Applencourt
|
62595e5f25
|
Remove NEEDCHILDREN,inlcude and lib dir And move unit_test
|
2015-06-04 10:53:43 +02:00 |
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
80210ba8cc
|
Repaired travis
|
2015-05-27 00:55:29 +02:00 |
|
|
|
23a8215da3
|
Updated pseudo_grid
|
2015-05-26 23:35:35 +02:00 |
|
|
|
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 |
|
|
|
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 |
|
|
|
23e3f5c5e8
|
Forgot file
|
2015-05-21 10:58:55 +02:00 |
|
|
|
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 |
|
|
|
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 |
|
|
|
e438d8582b
|
Removed Output module
|
2015-05-11 19:41:56 +02:00 |
|
|
|
3d91adf84b
|
CLeaning pseudos
|
2015-05-11 17:58:42 +02:00 |
|
|
|
0c9d9b50dd
|
Move do_pseudo
|
2015-05-11 15:50:39 +02:00 |
|
|
|
71a43d2ed1
|
Split Vloc/Vnon_loc
|
2015-05-11 15:33:08 +02:00 |
|
|
|
e34c22adc2
|
Merge branch 'TApplencourt-master'
|
2015-05-11 15:06:23 +02:00 |
|
|
|
e82be2bcd9
|
Reset pot_ao_ints.f
|
2015-05-11 15:06:22 +02:00 |
|
|
|
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 |
|
|
|
0a1ba724aa
|
Fixed bugs
|
2015-05-06 18:26:36 +02:00 |
|
|
|
8ee7b87954
|
Removed print
|
2015-05-06 17:02:59 +02:00 |
|
|
|
d6ec67e840
|
Fixed Full CAS-SD
|
2015-05-06 17:01:45 +02:00 |
|
|
|
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 |
|
|
|
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 |
|
|
|
3b30e4fa4a
|
Fixed PATH error
|
2015-05-04 19:44:09 +02:00 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
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|
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2204bc4aba
|
Corrected CAS-SD bug
|
2015-04-02 11:40:16 +02:00 |
|
|
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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
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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 |
|
|
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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 |
|
|
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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 |
|
|
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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 |
|
|
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4e852bf9a5
|
Fixed EZFIO.cfg
|
2015-03-25 10:54:17 +01:00 |
|
|
|
8748e8e3f4
|
FOrgot EZFIO.cfg
|
2015-03-25 09:30:46 +01:00 |
|
|
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a6367d4b57
|
Introduce ezfio_interface.py and EZFIO.cfg in Full_CI
|
2015-03-24 19:52:01 +01:00 |
|
|
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85d611c1ba
|
Compiles with gfortran. Closes #33
|
2015-03-24 09:39:13 +01:00 |
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7015449031
|
Beginning work on CASINO interface
|
2015-03-23 17:18:48 +01:00 |
|
|
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2b4c391c1d
|
Cleaning of types in mo integrals
|
2015-03-22 20:48:37 +01:00 |
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59045f3f73
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2015-03-20 11:35:45 +01:00 |
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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 |
|
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695df46a77
|
Accelerated H_core guess O(N4) -> O(N3)
|
2015-03-20 09:03:50 +01:00 |
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3205f83db0
|
Added SVD test program
|
2015-03-20 00:15:58 +01:00 |
|
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f4fe3c4035
|
Added SVD providers and routines
|
2015-03-20 00:15:34 +01:00 |
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5c957cf1f2
|
Merged eginer-master
|
2015-03-19 21:14:52 +01:00 |
|
|
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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 |
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17d7bda91c
|
Cleaned output of CISD SC2
|
2015-03-17 22:39:11 +01:00 |
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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 |
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487ec77613
|
Added CAS_SD and generators_CAS
|
2015-03-02 13:58:00 +01:00 |
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b358afb610
|
Changed bitmask_reference to bitmask_cas
|
2015-03-02 12:06:31 +01:00 |
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c6886056b3
|
Bitmasks documentation
|
2015-03-02 10:38:06 +01:00 |
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7a71170f5f
|
Bitmasks documentation
|
2015-03-02 10:32:04 +01:00 |
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fa725b305e
|
Bug when N_int > 4 corrected
|
2015-02-23 19:24:21 +01:00 |
|
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b7beac4557
|
Added var_pt2_ratio program to stop at a constant ratio variational/(variational+PT2)
|
2015-02-23 12:37:43 +01:00 |
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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 |
|
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f735a6f7c4
|
Added interface for NECI
|
2015-01-19 10:41:58 +01:00 |
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b16f2a7e48
|
Minor changes
|
2015-01-19 10:38:07 +01:00 |
|
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9676f62674
|
A lot of cleaning. Removed CIS_dressed.
|
2015-01-15 14:00:00 +01:00 |
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17ee86908f
|
make -j NPROC
|
2015-01-11 21:40:04 +01:00 |
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32ce5e46d0
|
make compiles everything
|
2015-01-11 20:28:33 +01:00 |
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d6e172ca4a
|
Repaired SCF
|
2015-01-11 16:01:46 +01:00 |
|
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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 |
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dc590f5bb5
|
Compiles again
|
2015-01-08 20:35:29 +01:00 |
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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 |
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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 |
|
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|
2365aeb4da
|
save energy in ezfio
|
2015-01-06 19:12:17 +01:00 |
|
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|
85cf60bc97
|
Do an H_core guess in Hartree-Fock is MOs don't exist
|
2015-01-04 22:29:19 +01:00 |
|
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|
e3fff202b8
|
Added MD5 key in AOs for check in MOs
|
2014-12-26 00:17:34 +01:00 |
|
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|
177c6722ac
|
Added 6-31g_star basis set
|
2014-12-11 01:37:49 +01:00 |
|
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|
c934814821
|
Correct again bug in occ_pattern
|
2014-12-10 16:06:50 +01:00 |
|
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|
dce39c7dd1
|
Cleaning in determinants
|
2014-11-28 23:01:29 +01:00 |
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|
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 |
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7f76f8e2c6
|
Added Input_determinants.ml
|
2014-10-20 12:19:12 +02:00 |
|
|
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fea8dfd891
|
Updated save_for_qmcchem (mo_classif)
|
2014-10-17 15:07:07 +02:00 |
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fd5f3dfcff
|
Logfactorial for binom
|
2014-10-16 23:13:38 +02:00 |
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|
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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 |
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|
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5119450119
|
Accelerated openmp selection
|
2014-10-14 17:30:30 +02:00 |
|
|
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f18f96e76e
|
Integrals AO not recalcaulated if not necessary
|
2014-10-10 14:59:03 +02:00 |
|
|
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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 |
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|
|
0ee2a47d2e
|
Improved qpackage command
|
2014-10-08 23:06:47 +02:00 |
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|
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692eba018d
|
Options n_states_diag in ezfio corrected
|
2014-10-08 13:14:51 +02:00 |
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|
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45d9331cd7
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-10-08 12:00:45 +02:00 |
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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 |
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34d81fc372
|
MO to AO and AO to MO subroutines
|
2014-10-03 15:24:04 +02:00 |
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9a439a25ac
|
Added progress bar
|
2014-10-02 01:06:13 +02:00 |
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|
|
444c45a06b
|
Forgot file
|
2014-10-01 21:00:57 +02:00 |
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|
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3cc8fca451
|
Fixed issue #12
|
2014-09-29 20:36:48 +02:00 |
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|
|
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 |
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|
|
f99c4c16cf
|
Small HF acceleration
|
2014-09-22 23:41:19 +02:00 |
|
|
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466fb8eb50
|
Safer thresholds in integrals
|
2014-09-22 22:00:42 +02:00 |
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|
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8842c1ff76
|
Direct integral driven HF
|
2014-09-22 21:02:10 +02:00 |
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636d6b2e0d
|
Hartree-Fock is lightning fast
|
2014-09-22 20:19:56 +02:00 |
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de866cf780
|
Merge branch 'master' into HF_accel
|
2014-09-22 18:26:56 +02:00 |
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0f6cecccfa
|
HF small Acceleration
|
2014-09-22 18:26:22 +02:00 |
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eb25d52e22
|
Not working
|
2014-09-20 23:45:18 +02:00 |
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3918134a4f
|
Added Schrwartz screening
|
2014-09-19 11:35:53 +02:00 |
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|
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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 |
|
|
|
dcd5a1274b
|
Previous commit broke SingleRefMethod
|
2014-06-02 21:47:13 +02:00 |
|
|
|
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 |
|
|
|
79ad24bee4
|
Accelerated openmp
|
2014-06-02 18:49:34 +02:00 |
|
|
|
a67225a1a3
|
Accelerated det_connections
|
2014-06-02 18:21:17 +02:00 |
|
|
|
dc3d433d30
|
Even better selection
|
2014-06-02 16:42:33 +02:00 |
|
|
|
a451a89e5a
|
Accelerated selection using dichotomy
|
2014-06-02 15:18:45 +02:00 |
|
|
|
cff9652d79
|
Moved all SC2 stuff to SC2 directory
|
2014-06-02 10:45:32 +02:00 |
|
Manu
|
04bf05d8ad
|
CISD_SC2_selected works better, new pertrubation sc2, better selection
|
2014-06-01 22:03:26 +02:00 |
|
Manu
|
6d53e77423
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-05-31 11:35:58 +02:00 |
|
Manu
|
3bf8f853f1
|
add NEEDED_MODULES in CISD_SC2
|
2014-05-31 11:35:44 +02:00 |
|
|
|
60faffaae5
|
Prints in selection
|
2014-05-31 01:18:02 +02:00 |
|
|
|
3360bdf993
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Dets/README.rst
src/NEEDED_MODULES
|
2014-05-30 23:20:52 +02:00 |
|
|
|
fbe4531125
|
Acceleration of davidson
|
2014-05-30 23:13:53 +02:00 |
|
|
|
4feffb008f
|
Corrected filter_connected_davidson
|
2014-05-30 22:48:09 +02:00 |
|
Manu
|
868ef807bd
|
CISD_SC2 ok, CISD_SC2_selected ok
|
2014-05-30 18:07:04 +02:00 |
|
|
|
7cefd341bb
|
Accelerated Davidson with connection map
|
2014-05-30 17:12:10 +02:00 |
|
Manu
|
cbc70ec1db
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-05-29 10:54:21 +02:00 |
|
|
|
ab799d5acb
|
Multistate corrected
|
2014-05-29 03:40:06 +02:00 |
|
|
|
cbf39830bc
|
Added Generators_full module
|
2014-05-29 01:46:50 +02:00 |
|
|
|
0dc90dbde8
|
Updated FCI
|
2014-05-29 01:38:46 +02:00 |
|
|
|
1ba8f49949
|
Corrected bugs
|
2014-05-28 23:12:00 +02:00 |
|
Manu
|
07b8e89fed
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-05-27 17:44:17 +02:00 |
|
|
|
9897ba6c19
|
CISD selection + MP2 clean
|
2014-05-27 17:30:44 +02:00 |
|
Manu
|
a080aea48d
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Dets/Makefile
|
2014-05-27 01:27:51 +02:00 |
|
Manu
|
1ab5559b1a
|
add Dets/Makefile
|
2014-05-27 01:27:08 +02:00 |
|
|
|
186b3a9e57
|
removed small contributions
|
2014-05-27 00:21:32 +02:00 |
|
|
|
d8350efb49
|
Davidson convergence criteria
|
2014-05-27 00:19:03 +02:00 |
|
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|
9af8b74f4a
|
Add the possibility to abort cleanly a running Davidson or integrals
|
2014-05-26 23:02:29 +02:00 |
|
|
|
4fca291344
|
Accelerated selection
|
2014-05-26 21:47:38 +02:00 |
|
|
|
37a639c62c
|
Cleaned selection.
|
2014-05-26 13:09:32 +02:00 |
|
|
|
583e8859d0
|
CISD is cleaned. Perturbation/selection is broken
|
2014-05-25 01:18:41 +02:00 |
|
|
|
d5bbe35bff
|
Introduced generators_bitmask in EZFIO
|
2014-05-24 11:01:28 +02:00 |
|
|
|
1caa90b2ae
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-05-24 03:55:15 +02:00 |
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412f03f68e
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Added missing makefile
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2014-05-24 03:54:18 +02:00 |
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f21604e6fb
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-05-24 03:46:33 +02:00 |
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741cd36db2
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/CISD/README.rst
src/CISD/SC2.irp.f
src/CISD/cisd.irp.f
src/Dets/README.rst
src/Dets/determinants.irp.f
src/Dets/slater_rules.irp.f
src/Perturbation/README.rst
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2014-05-24 03:29:35 +02:00 |
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64a14b52e9
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Selection and perturbation work. Introduced new tests.
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2014-05-24 02:39:18 +02:00 |
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Manu
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1ffbeb6167
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add ASSUMPTION.rst
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2014-05-22 11:24:36 +02:00 |
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Manu
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006e0affd0
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added NEEDED_MODULES Makefile for the CIS_dressed
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2014-05-22 11:23:45 +02:00 |
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Manu
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8860deb8b8
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add Makefile.config.example
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2014-05-22 11:17:36 +02:00 |
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6b3c7c29b0
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-05-21 22:46:49 +02:00 |
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Manu
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9e16c5526a
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Hartree_Fock/README.rst
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2014-05-21 22:42:13 +02:00 |
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Manu
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14c43916ca
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Changes in /Hartree_Fock/README.srt
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2014-05-21 22:41:26 +02:00 |
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62811d792b
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Bug in Lowdin orthonormalization openMP
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2014-05-21 18:35:14 +02:00 |
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d09b56c60e
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-05-21 16:37:59 +02:00 |
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a345c0ce31
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Dangerous commit
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2014-05-21 16:37:54 +02:00 |
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Manu
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3b18250977
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CIS(DT) works
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2014-05-19 18:35:56 +02:00 |
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0ddfe658cc
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Perturbation OK. Need to add tests
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2014-05-18 22:46:38 +02:00 |
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Manu
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f55948890a
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merged
mend
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2014-05-17 16:22:22 +02:00 |
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Manu
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a346488c3a
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merged
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2014-05-17 16:20:51 +02:00 |
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80f863ef3a
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Accelerated Davidson
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2014-05-17 14:20:55 +02:00 |
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098a386411
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Merge lpqlx139:/home/scemama/quantum_package
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2014-05-16 23:49:25 +02:00 |
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c6d740bb89
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/BiInts/ao_bi_integrals.irp.f
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2014-05-16 23:48:47 +02:00 |
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a13266008b
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Details
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2014-05-16 23:48:25 +02:00 |
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13ee3531ee
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Acceleration of filter_connected and Davidson
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2014-05-16 09:42:28 +02:00 |
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df9efae335
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Accelerated Davidson
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2014-05-15 00:28:25 +02:00 |
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e1d2a79b3b
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Davidson multistates works in a very standard version
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2014-05-14 22:36:59 +02:00 |
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59c37a79ff
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Update documentation
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2014-05-14 00:10:03 +02:00 |
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3e7c65d858
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Updated documentation
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2014-05-14 00:01:31 +02:00 |
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b02cfe8dc3
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CISD OK
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2014-05-13 13:57:58 +02:00 |
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54d0f4161e
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Corrected OpenMP bugs
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2014-04-26 01:18:26 +02:00 |
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6a9ebb343b
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Corrected bug in ROHF
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2014-04-26 00:29:30 +02:00 |
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13d4bf8b0e
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Accelerated Hartree-Fock
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2014-04-25 22:43:34 +02:00 |
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7db8b1eab0
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Hartree-Fock without MO bielec map
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2014-04-25 22:36:22 +02:00 |
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b9cfe96b17
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Bug in diag_fock
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2014-04-25 10:25:05 +02:00 |
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c03132b4f9
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Minor changes in Hartree-Fock
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2014-04-24 12:31:15 +02:00 |
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6ad651c46c
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Added Hartree-Fock in MO basis
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2014-04-23 22:10:36 +02:00 |
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42490c6e30
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Documentation
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2014-04-18 00:17:22 +02:00 |
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cd418ee484
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Added Bi-electronic integrals module
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2014-04-17 23:50:51 +02:00 |
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b4904d65df
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Test in bitmasks
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2014-04-17 15:10:26 +02:00 |
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0764aa259d
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Added Mono Integrals. Works in openMP
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2014-04-16 22:16:32 +02:00 |
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e1ed65a1a6
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Utils/README.rst
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2014-04-15 10:45:05 +02:00 |
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726ee68187
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MO SCF iterations
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2014-04-15 10:44:22 +02:00 |
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585eb90a77
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rst format in output directory
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2014-04-11 01:53:15 +02:00 |
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4a3e16a5ae
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Added tests for AOs
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2014-04-10 23:01:15 +02:00 |
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bc5340a751
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Added tests for Nuclei
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2014-04-10 22:41:04 +02:00 |
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65cef0f6e6
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Documented MOs
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2014-04-10 22:27:05 +02:00 |
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fa9984c495
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Documented MOs
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2014-04-10 22:17:26 +02:00 |
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b3cac81524
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Documented AOs module
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2014-04-10 22:07:04 +02:00 |
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7ed4489fe1
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Tests more general
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2014-04-07 22:47:34 +02:00 |
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74c2658546
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Run tests in parallel using python multiprocessing pool
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2014-04-07 21:15:01 +02:00 |
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c70e4591a9
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Tests for integration
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2014-04-07 20:01:30 +02:00 |
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48c8616c29
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Ezfio_files tested
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2014-04-07 17:36:19 +02:00 |
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65ffb4ad5f
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Setup testing environment
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2014-04-07 16:56:29 +02:00 |
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550547e54b
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Added checked inputs for tests.
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2014-04-07 00:39:18 +02:00 |
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f0cba523df
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Auto insert HTTP links to other modules in the README.rst file.
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2014-04-04 00:47:13 +02:00 |
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166df2ba8d
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Auto-update README.rst
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2014-04-04 00:41:43 +02:00 |
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01aae7bf4d
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Added README.rst in all directories
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2014-04-03 16:23:27 +02:00 |
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ef42d6ebc4
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Simplified Makefiles
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2014-04-03 13:59:51 +02:00 |
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20ed8c923a
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Simplified Makefiles
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2014-04-03 11:28:54 +02:00 |
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f9f3fac7ff
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Make all_modules and all_clean compiles in parallel. Added NEEDED_MODULES
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2014-04-03 11:19:41 +02:00 |
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c5ac0c5970
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Changed README to rst
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2014-04-03 09:19:24 +02:00 |
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a89f032e15
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Added MOs and bitmasks
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2014-04-03 01:59:48 +02:00 |
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d649150543
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Added scripts
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2014-04-03 01:45:22 +02:00 |
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6c29d22aa2
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Added Utils, Electrons, Ezfio, Nuclei, include, AOs.
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2014-04-01 18:38:51 +02:00 |
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