Thomas Applencourt
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0cf1ccf74e
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Fixe makefile for the ocaml to always update executable list
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2015-07-02 10:08:04 +02:00 |
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Thomas Applencourt
|
a67fd36524
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Add Casino module
|
2015-07-02 09:55:41 +02:00 |
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Manu
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39db434f63
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MRCC(PT2) converges
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2015-07-02 00:45:36 +02:00 |
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|
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66e7409980
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QP_ROOT substitution in configure
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2015-07-01 19:29:08 +02:00 |
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Thomas Applencourt
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22c5bea198
|
Fix cleaning module bug
|
2015-06-30 10:10:38 +02:00 |
|
Emmanuel Giner
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b2617ea7fd
|
Merge pull request #1 from LCPQ/master
Update before merge
|
2015-06-29 11:19:39 +02:00 |
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Manu
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ee81a80368
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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 |
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Thomas Applencourt
|
45054db18e
|
Remove ezfio_config
|
2015-06-23 14:07:03 +02:00 |
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|
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0cae555dc1
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Cleaned aux_basis bug
|
2015-06-22 10:44:18 +02:00 |
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|
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b0515ac93e
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qp_root tmp directory
|
2015-06-22 10:22:00 +02:00 |
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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 |
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|
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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 |
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|
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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 |
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|
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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
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2015-04-10 00:44:12 +02:00 |
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b5b211aaea
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MRCC is parallelized
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2015-04-09 23:59:06 +02:00 |
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0f2bdedb90
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Moves psi_cas in Dets
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2015-04-09 22:32:25 +02:00 |
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99e63935d4
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MRCC works
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2015-04-09 21:46:37 +02:00 |
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102bbb0b4f
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Lots of minor fixes
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2015-04-09 21:46:28 +02:00 |
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dd1a51af63
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CAS-SD and CAS-SD selected
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2015-04-09 10:57:15 +02:00 |
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Thomas Applencourt
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64ea60c727
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Working Local
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2015-04-07 16:59:42 +02:00 |
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Thomas Applencourt
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cca5ebc404
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Move need.irp.f into MonoInts
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2015-04-07 14:24:05 +02:00 |
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dcd9310033
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Solved problem with lowercases
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2015-04-07 10:50:37 +02:00 |
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Thomas Applencourt
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ef65e3e513
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New int.f90 working with A=B=C
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2015-04-07 10:27:22 +02:00 |
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9b2324ae51
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Solved problem with lowercases
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2015-04-07 10:17:38 +02:00 |
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Thomas Applencourt
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5240e59d40
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Mv Pseudo in MonoInts
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2015-04-07 08:48:10 +02:00 |
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Thomas Applencourt
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37e049ea1a
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Add ezfio support
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2015-04-03 18:44:08 +02:00 |
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fe3c2bb875
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Minor changes
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2015-04-03 14:26:14 +02:00 |
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Thomas Applencourt
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e5c2d5ee65
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add michel routine
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2015-04-03 13:34:27 +02:00 |
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3a00a533f2
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Merge branch 'master' of git://github.com/TApplencourt/quantum_package into TApplencourt-master
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2015-04-03 12:39:03 +02:00 |
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Thomas Applencourt
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26e41d52a5
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Fix conflicts
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2015-04-02 15:04:18 +02:00 |
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Thomas Applencourt
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2a58db3f77
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Fix conflicts
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2015-04-02 15:03:30 +02:00 |
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b797a9ed69
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Merge branch 'master' of git://github.com/LCPQ/quantum_package
Conflicts:
src/NEEDED_MODULES
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2015-04-02 12:08:13 +02:00 |
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Anthony Scemama
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98f2454592
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Merge pull request #3 from TApplencourt/master
BiInt => Bi_elec_integrales and many minor bug
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2015-04-02 12:04:10 +02:00 |
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2204bc4aba
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Corrected CAS-SD bug
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2015-04-02 11:40:16 +02:00 |
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c8c64a76ff
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Renamed psi_generators in psi_det_generators
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2015-04-02 10:26:45 +02:00 |
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a95adca2c7
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Working on MRCC
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2015-04-02 10:13:33 +02:00 |
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Thomas Applencourt
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1b6a3d74a1
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Add print into output on cisd_sc2_selection.irp.f
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2015-04-01 15:50:34 +02:00 |
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Thomas Applencourt
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780b0276ee
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Amelioration of unit test
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2015-04-01 14:56:52 +02:00 |
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Thomas Applencourt
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88db8c9ae6
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Add new type Disk_access (Read Write None)
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2015-04-01 14:14:01 +02:00 |
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ad75f3fd68
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Working on MRCC
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2015-04-01 13:23:02 +02:00 |
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18b038e06d
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Corrected little bugs
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2015-04-01 13:22:00 +02:00 |
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Thomas Applencourt
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855e839c35
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'=' is not alowed in EZFIO.cfg. Ocaml bug
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2015-03-31 11:45:18 +02:00 |
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Thomas Applencourt
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ba805c3d8e
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'=' is not alowed in EZFIO.cfg. Ocaml bug
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2015-03-31 11:41:07 +02:00 |
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Thomas Applencourt
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0a8d393dbc
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BiInt => Bielec_integrals
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2015-03-31 10:51:11 +02:00 |
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Thomas Applencourt
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951a4e35e0
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CISD (SC)^2 into CISD (SC)^2 SELECTED cause is the name of the module
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2015-03-31 09:33:16 +02:00 |
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Anthony Scemama
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98da6c7a3e
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Merge pull request #2 from TApplencourt/master
Add EZFIO.cfg
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2015-03-30 18:59:31 +02:00 |
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Thomas Applencourt
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ac7490635a
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Add EZFIO.cfg to ezfio_generate_ocaml
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2015-03-30 17:36:39 +02:00 |
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Thomas Applencourt
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4c3803f383
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Add mo_guess into EZFIO.cfg
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2015-03-30 16:50:27 +02:00 |
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Thomas Applencourt
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96d69921ff
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Beter doc for ei_handler
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2015-03-30 14:56:00 +02:00 |
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Thomas Applencourt
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580d2a26df
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Merge branch 'master' of github.com:TApplencourt/quantum_package
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2015-03-30 11:59:36 +02:00 |
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Thomas Applencourt
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ed0aaefbea
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Merge pull request #3 from LCPQ/master
Merge
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2015-03-30 12:13:02 +02:00 |
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Thomas Applencourt
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757b785f30
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Fix unit_test
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2015-03-30 11:47:56 +02:00 |
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Thomas Applencourt
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53f473cfae
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Add EZFIO.cfg to Hartree_fock
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2015-03-30 11:17:09 +02:00 |
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be8818538a
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Completed SVD ezfio for QMC=Chem
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2015-03-28 00:15:09 +01:00 |
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Thomas Applencourt
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b281ab1248
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Input need a default, not output !
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2015-03-27 16:56:35 +01:00 |
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Thomas Applencourt
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fe93782666
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ei_handler write Input_full_ci.ml
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2015-03-27 16:12:47 +01:00 |
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3284b9d645
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Added spindeterminants EZFIO routines
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2015-03-27 13:38:44 +01:00 |
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7679af0061
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Improved Hartree-Fock convergence
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2015-03-26 23:57:17 +01:00 |
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ad3a1792a5
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Corrected SegFault with ifort
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2015-03-26 23:38:40 +01:00 |
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Thomas Applencourt
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9d27774df1
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Cleaning of ezfio_generate_provider.py
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2015-03-26 20:26:20 +01:00 |
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a500848a8b
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Improved Ocaml makefile
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2015-03-26 01:35:50 +01:00 |
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951538a01d
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Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
scripts/ezfio_interface.py
scripts/install_ocaml.sh
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2015-03-26 01:02:12 +01:00 |
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cfb1aac932
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Repaired QP
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2015-03-26 00:44:37 +01:00 |
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6b2496d0ed
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Lots of cleaning in scripts and Makefiles
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2015-03-26 00:33:45 +01:00 |
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Manu
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72eb7905bb
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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
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2015-03-25 22:41:49 +01:00 |
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Thomas Applencourt
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7332f5c655
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INPORTANT
Add interface : output or interface : input in EZFIO.cfg
Update INSTALL.md
Clean ezfio_interface.py
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2015-03-25 15:27:35 +01:00 |
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Manu
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07f47915e8
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Merge branch 'master' of https://github.com/LCPQ/quantum_package
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2015-03-25 12:10:50 +01:00 |
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Manu
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29143cbe0a
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Fixed bugs of DDCI
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2015-03-25 12:06:50 +01:00 |
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4e852bf9a5
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Fixed EZFIO.cfg
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2015-03-25 10:54:17 +01:00 |
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8748e8e3f4
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FOrgot EZFIO.cfg
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2015-03-25 09:30:46 +01:00 |
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a6367d4b57
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Introduce ezfio_interface.py and EZFIO.cfg in Full_CI
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2015-03-24 19:52:01 +01:00 |
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85d611c1ba
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Compiles with gfortran. Closes #33
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2015-03-24 09:39:13 +01:00 |
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7015449031
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Beginning work on CASINO interface
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2015-03-23 17:18:48 +01:00 |
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2b4c391c1d
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Cleaning of types in mo integrals
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2015-03-22 20:48:37 +01:00 |
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59045f3f73
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2015-03-20 11:35:45 +01:00 |
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a094629601
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Added Huckel guess and fixed compatibility with new EMSL
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2015-03-20 11:34:24 +01:00 |
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Manu
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3f001ce4cf
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corrected DDCI
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2015-03-20 10:58:24 +01:00 |
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695df46a77
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Accelerated H_core guess O(N4) -> O(N3)
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2015-03-20 09:03:50 +01:00 |
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3205f83db0
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Added SVD test program
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2015-03-20 00:15:58 +01:00 |
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f4fe3c4035
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Added SVD providers and routines
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2015-03-20 00:15:34 +01:00 |
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5c957cf1f2
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Merged eginer-master
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2015-03-19 21:14:52 +01:00 |
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39bf2889ce
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Removed memory bottleneck in CISD SC2
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2015-03-19 14:08:26 +01:00 |
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Manu
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e700670de4
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corrected NEEDED_MODULES in src
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2015-03-18 13:16:53 +01:00 |
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Manu
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31dc7cc641
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add create_excitations.irp.f
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2015-03-18 11:38:55 +01:00 |
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Manu
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f5315414b0
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Merge branch 'master' of https://github.com/LCPQ/quantum_package
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2015-03-18 11:35:39 +01:00 |
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Manu
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6a6c197b9a
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updated NEEDED_MODULES in src repository
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2015-03-18 11:35:16 +01:00 |
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17d7bda91c
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Cleaned output of CISD SC2
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2015-03-17 22:39:11 +01:00 |
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3515cf953b
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Better estimated PT2
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2015-03-16 18:30:38 +01:00 |
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Manu
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a4593d7e17
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DDCI is working from scratch
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2015-03-16 17:33:37 +01:00 |
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Manu
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1291270ee9
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modified minor things in DDCI
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2015-03-16 17:18:52 +01:00 |
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Manu
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0ac8bc5b0b
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add inact bitmask/virtual bitmasks and 2h-2p filter
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2015-03-16 14:39:31 +01:00 |
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487ec77613
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Added CAS_SD and generators_CAS
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2015-03-02 13:58:00 +01:00 |
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b358afb610
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Changed bitmask_reference to bitmask_cas
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2015-03-02 12:06:31 +01:00 |
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c6886056b3
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Bitmasks documentation
|
2015-03-02 10:38:06 +01:00 |
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7a71170f5f
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Bitmasks documentation
|
2015-03-02 10:32:04 +01:00 |
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fa725b305e
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Bug when N_int > 4 corrected
|
2015-02-23 19:24:21 +01:00 |
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b7beac4557
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Added var_pt2_ratio program to stop at a constant ratio variational/(variational+PT2)
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2015-02-23 12:37:43 +01:00 |
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3530cb67d1
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Bug when saving excited states solevd
|
2015-02-12 16:36:41 +01:00 |
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8ad5ab45fc
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Bug in irpf90 installation
|
2015-01-19 16:37:29 +01:00 |
|
Anthony Scemama
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aec0bc01e7
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Update README.rst
|
2015-01-19 11:13:28 +01:00 |
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f735a6f7c4
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Added interface for NECI
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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
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make -j NPROC
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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
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Repaired SCF
|
2015-01-11 16:01:46 +01:00 |
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292261dc2a
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Added INSTALL.md
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2015-01-09 23:52:44 +01:00 |
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Manu
|
134cefd8cc
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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 |
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Manu
|
04206f8d31
|
mend
|
2015-01-09 17:11:31 +01:00 |
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Manu
|
28a733ef8d
|
add primitive basis and correct NEEDED_MODULES
|
2015-01-09 16:58:24 +01:00 |
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dc590f5bb5
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Compiles again
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2015-01-08 20:35:29 +01:00 |
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