Yann Garniron
|
f8ece7d40b
|
added OMP - excitations as integer2
|
2016-05-20 11:27:39 +02:00 |
|
Yann Garniron
|
33bd506328
|
working mrcc
|
2016-05-20 09:44:22 +02:00 |
|
Yann Garniron
|
55138005a0
|
mrcc 2nd version - not working
|
2016-05-13 19:28:50 +02:00 |
|
|
|
67fd40626d
|
Merge branch 'master' of https://github.com/scemama/quantum_package
Conflicts:
config/ifort.cfg
plugins/FOBOCI/H_apply_dressed_autonom.irp.f
|
2016-05-13 10:25:50 +02:00 |
|
|
|
7b1a5efb88
|
Corrected SVD 1x1 bug
|
2016-05-11 21:59:21 +02:00 |
|
|
|
08e557dac4
|
Repaired ZMQ
|
2016-05-10 23:21:38 +02:00 |
|
|
|
330de7b32f
|
H with pseudo doesnt segfault
|
2016-05-10 18:38:54 +02:00 |
|
|
|
078ee95e12
|
Bug in ei_handler
|
2016-05-04 16:14:59 +02:00 |
|
|
|
d35d555eda
|
Davidson thresold
|
2016-05-02 10:31:57 +02:00 |
|
Emmanuel Giner
|
e50cfeee02
|
Integration for DFT seems to be ok, but need to improve the angular part
|
2016-04-21 23:59:50 +02:00 |
|
|
|
68247ee14a
|
Repaired qp_ao_ints
|
2016-04-19 20:34:43 +02:00 |
|
Emmanuel Giner
|
83f77b61c8
|
Two body dm implemented
|
2016-04-18 20:49:49 +02:00 |
|
|
|
1013b6f7f7
|
Replaced PUSH/PULL by REQ/REP
|
2016-04-18 12:51:50 +02:00 |
|
Emmanuel Giner
|
e432c470a1
|
begin DFT in qp
|
2016-04-17 23:30:04 +02:00 |
|
Emmanuel Giner
|
74f465be90
|
two bod is ok
|
2016-04-17 22:25:25 +02:00 |
|
|
|
0a226a83f1
|
Not working
|
2016-04-16 22:25:35 +02:00 |
|
|
|
5da6a5afa1
|
Merge branch 'master' into develop
|
2016-04-16 21:18:44 +02:00 |
|
Emmanuel Giner
|
80cf1472ca
|
added the two body dm alpha beta
|
2016-04-04 17:28:49 +02:00 |
|
|
|
4dda44e324
|
Added swap_mos program
|
2016-04-04 12:43:50 +02:00 |
|
|
|
a871bc451b
|
Merge branch 'master' into develop
|
2016-04-04 11:03:31 +02:00 |
|
Yann Garniron
|
1469822e94
|
corrected bug in MRCC
|
2016-03-31 10:40:39 +02:00 |
|
|
|
7587b2bff9
|
Merge branch 'master' into develop
|
2016-03-30 01:21:48 +02:00 |
|
|
|
c504518542
|
MRCC acceleration
|
2016-03-29 23:18:26 +02:00 |
|
|
|
57709397d1
|
Cleaning
|
2016-03-28 23:45:25 +02:00 |
|
|
|
d6b970e8a7
|
Auto-generation of libint required files
|
2016-03-22 13:28:03 +01:00 |
|
Emmanuel Giner
|
7c01f2c003
|
moved Molden/aos.irp.f in AO_Basis/aos.irp.f
|
2016-03-15 01:16:24 +01:00 |
|
Emmanuel Giner
|
f030c4b6fe
|
Merged with LCPQ
|
2016-03-14 16:12:25 +01:00 |
|
Emmanuel Giner
|
ac8e530372
|
FOBO-SCF executable works
|
2016-03-11 23:27:39 +01:00 |
|
Thomas Applencourt
|
7613488976
|
Merge pull request #38 from scemama/master
Good
|
2016-03-07 20:33:50 +01:00 |
|
|
|
6b3ba6a99e
|
Fixed QMCPACK bugs (Issue #154)
|
2016-03-07 20:13:43 +01:00 |
|
TApplencourt
|
67be38f588
|
Add .cc
|
2016-03-07 17:32:33 +01:00 |
|
TApplencourt
|
9f298cf670
|
Working libint
|
2016-03-07 17:28:07 +01:00 |
|
TApplencourt
|
f20e735a18
|
Merging
|
2016-03-04 18:33:04 +01:00 |
|
TApplencourt
|
ca49adfa89
|
First try of libint
|
2016-03-04 18:29:59 +01:00 |
|
TApplencourt
|
6171d5c204
|
Transform +/- -> 10
|
2016-03-01 15:41:41 +01:00 |
|
|
|
d17af2fdc7
|
Added clean context termination to ZMQ
|
2016-02-22 20:17:48 +01:00 |
|
|
|
d49dcb7d8f
|
Terminating ZMQ context when parallel calculation is finished
|
2016-02-22 19:41:41 +01:00 |
|
|
|
9cb9139537
|
Remove dead code
|
2016-02-19 15:07:38 +01:00 |
|
|
|
20a857c446
|
Distributed PT2
|
2016-02-19 00:20:28 +01:00 |
|
Emmanuel Giner
|
8f5ba570ea
|
Comments of Anthony taken into account
|
2016-02-18 11:33:26 +01:00 |
|
Emmanuel Giner
|
bc6c26fb73
|
Add the FOBOCI routines
|
2016-02-17 17:15:54 +01:00 |
|
Emmanuel Giner
|
27a121bc1b
|
added print_hcc and OVB plugin
|
2016-02-17 10:52:57 +01:00 |
|
Emmanuel Giner
|
19e276fc0d
|
added the mulliken and hyperfine coupling constants analysis
|
2016-02-16 18:32:53 +01:00 |
|
Emmanuel Giner
|
6bbc24c1ec
|
Added the diagonalize_s2 option
|
2016-02-16 17:43:26 +01:00 |
|
Emmanuel Giner
|
92dd252be0
|
added the All_singles module
|
2016-02-16 11:14:19 +01:00 |
|
Lorenzo Tenti
|
6d30dabc8b
|
Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f.
|
2016-02-12 12:27:13 +01:00 |
|
Thomas Applencourt
|
3d12ee82da
|
Merge pull request #137 from TApplencourt/master
Corected script qmcpack
|
2016-02-08 14:43:13 +01:00 |
|
TApplencourt
|
ad21a3b8ce
|
Solve OpenMP segfault lock init
|
2016-02-08 09:49:40 +01:00 |
|
|
|
647d4ad6de
|
Corrected bug with sperical guess
|
2016-02-04 23:33:40 +01:00 |
|
|
|
6e6a8ac82a
|
Corrected bug in spherical guess MOs
|
2016-02-04 10:56:39 +01:00 |
|
|
|
8a566b1e63
|
Implemented Spherical AOs
|
2016-01-27 00:19:08 +01:00 |
|
|
|
8a5585c4be
|
Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
Conflicts:
ocaml/qp_create_ezfio_from_xyz.ml
ocaml/qp_edit.ml
tests/bats/qp.bats
|
2016-01-26 14:43:09 +01:00 |
|
|
|
fa2187fea0
|
Corrected again bug for 64th MO
|
2016-01-26 01:08:07 +01:00 |
|
|
|
42b0f7ed13
|
Pseudo is set by ocaml functions
|
2016-01-25 22:45:23 +01:00 |
|
|
|
a78852b96a
|
Corrected bug in Slater rules (64th MO)
|
2016-01-25 22:17:55 +01:00 |
|
|
|
ae9599c601
|
Added qmcpack module
|
2016-01-19 17:06:57 +01:00 |
|
TApplencourt
|
f8d44cc0c5
|
Fixing issue
|
2016-01-14 17:00:46 +01:00 |
|
TApplencourt
|
1969a463fe
|
Some modif for the interface with qmcpack
|
2016-01-14 15:18:31 +01:00 |
|
|
|
06cada2d92
|
Minor changes in tests
|
2016-01-06 20:53:40 +01:00 |
|
|
|
3aaa879d8a
|
Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist
Conflicts:
ocaml/qp_edit.ml
|
2016-01-05 01:38:35 +01:00 |
|
|
|
b72c8a03f6
|
Improved tests
|
2016-01-05 01:04:52 +01:00 |
|
Yann Garniron
|
aa6d4c23a5
|
cleaning
|
2016-01-03 10:07:03 +01:00 |
|
|
|
97a966df04
|
Threshold in MO transformation
|
2016-01-02 22:04:24 +01:00 |
|
|
|
1e15ebd70b
|
Changed default threshold for HF and davidson
|
2016-01-02 22:02:24 +01:00 |
|
Yann Garniron
|
16135a7248
|
reduced RAM requirement
|
2016-01-01 11:47:17 +01:00 |
|
Yann Garniron
|
e207c1d51a
|
subroutine merdge
|
2015-12-18 16:19:09 +01:00 |
|
Yann Garniron
|
97bc25183f
|
bug in idx_microlist
|
2015-12-18 13:40:03 +01:00 |
|
Yann Garniron
|
3fd6e3c83b
|
optimized
|
2015-12-18 12:07:49 +01:00 |
|
Yann Garniron
|
9a515ed0b6
|
better microlist
|
2015-12-17 22:06:57 +01:00 |
|
Yann Garniron
|
424682a7a1
|
apparently working microlist
|
2015-12-16 16:41:22 +01:00 |
|
Yann Garniron
|
786e2989d1
|
init microlist
|
2015-12-16 15:05:57 +01:00 |
|
|
|
6cd35b90bf
|
thr
|
2015-12-11 15:32:05 +01:00 |
|
|
|
ffaa461afc
|
Added thresh to constants
|
2015-12-11 14:52:29 +01:00 |
|
|
|
13857ccebe
|
Using normalized atomic basis functions now
|
2015-12-11 14:32:41 +01:00 |
|
|
|
204984bdd8
|
Fixed AO integrals (reliable socket)
|
2015-12-09 23:20:34 +01:00 |
|
|
|
9661db8cf8
|
Updated bitmasks when the number of MOs is < ao_num
|
2015-12-09 21:21:03 +01:00 |
|
|
|
53ba951186
|
Added canonical orthogonalization and accelerated Tasks
|
2015-12-09 18:53:38 +01:00 |
|
|
|
6025113cbc
|
Canonical orthonormalization
|
2015-12-09 10:18:12 +01:00 |
|
|
|
fe2531a5dd
|
Add SVD in natural orbitals
Conflicts:
src/Utils/LinearAlgebra.irp.f
|
2015-12-08 15:44:09 +01:00 |
|
|
|
b39ae633a4
|
1.d-4 threshold in orthonormalization
|
2015-12-08 15:43:36 +01:00 |
|
|
|
e85a5927a1
|
Natural orbitals using SVD
|
2015-12-08 13:24:43 +01:00 |
|
|
|
cc56ac8d3a
|
Task Server
|
2015-12-07 22:05:41 +01:00 |
|
|
|
989b087f59
|
Merge lpqsv26:/home/caffarel/quantum_package
|
2015-12-04 20:08:25 +01:00 |
|
caffarel
|
df6ca0ee05
|
Downgraded ZeroMQ to 4.0.7
|
2015-12-04 20:02:35 +01:00 |
|
|
|
3a4b41257f
|
Transposed arrays for pseudos
|
2015-12-02 00:32:04 +01:00 |
|
|
|
cf12806fc7
|
Forgot file
|
2015-12-01 16:45:41 +01:00 |
|
|
|
94cf7c2b32
|
AO integrals with ZeroMQ
|
2015-12-01 16:32:01 +01:00 |
|
|
|
4f3c07f54e
|
LinearAlgebra
|
2015-11-30 20:57:41 +01:00 |
|
|
|
6d05c72143
|
Added CAS-SCF module
|
2015-11-30 19:36:18 +01:00 |
|
|
|
88c47b1f73
|
Trap linear dependencies in basis set
|
2015-11-27 10:30:50 +01:00 |
|
|
|
7f4634e49b
|
Isolated SVD routine
|
2015-11-27 10:15:46 +01:00 |
|
|
|
61bcd8c103
|
Eigenvalues are now printed with the correct sign
|
2015-11-26 15:00:02 +01:00 |
|
|
|
47ac033293
|
Removed dead code in pseudopotentials
|
2015-11-26 14:54:40 +01:00 |
|
|
|
e8d5738b76
|
Merge eos:/users/p0510/caffarel/quantum_package
|
2015-11-25 18:08:40 +01:00 |
|
Michel Caffarel
|
6cad30269f
|
Guess based on the overlap matrix of AOs to remove linear dependencies
|
2015-11-25 18:04:05 +01:00 |
|
|
|
985090e885
|
Static array sizes in integrals
|
2015-11-25 10:18:34 +01:00 |
|
|
|
afbdda0dab
|
README
|
2015-11-25 03:05:49 +01:00 |
|
|
|
1254176e90
|
Prefetching in map_integrals
|
2015-11-25 03:02:19 +01:00 |
|
|
|
bef37a721c
|
Filter_connected accelerated
|
2015-11-25 02:01:40 +01:00 |
|
|
|
d05c851ba6
|
cleaning
|
2015-11-25 01:08:31 +01:00 |
|
|
|
3d7687e3c3
|
Accelerated diagonal element calculations in PT2
|
2015-11-24 17:01:09 +01:00 |
|
|
|
6cf3dcca0b
|
Extended template for pt2
|
2015-11-24 11:40:49 +01:00 |
|
|
|
17b45ba194
|
Accelerated bitstring_to_list_ab
|
2015-11-21 00:32:58 +01:00 |
|
|
|
a3e12f3d33
|
Accelerated filter_connected_i_H_psi0 for large N_int
|
2015-11-20 22:43:34 +01:00 |
|
|
|
5d253ea84b
|
Accelerated diag_h_mat_elem
|
2015-11-20 22:11:22 +01:00 |
|
|
|
007e234997
|
bitstring_to_list_ab
|
2015-11-20 19:51:56 +01:00 |
|
|
|
26d02019ed
|
Added MP2 wave function
|
2015-11-20 13:03:15 +01:00 |
|
|
|
ecbaf5bd39
|
Changed i_H_psi to i_H_psi_minilist when minilist is used
|
2015-11-20 09:26:45 +01:00 |
|
|
|
9b03a9d2c7
|
Merge branch 'i_H_psi' of https://github.com/garniron/quantum_package into garniron-i_H_psi
Conflicts:
config/gfortran.cfg
|
2015-11-20 01:11:19 +01:00 |
|
Yann Garniron
|
806d7be98b
|
added is_connected_to
|
2015-11-19 21:20:43 +01:00 |
|
Yann Garniron
|
8a67f8e7d9
|
added create_minilist_find_previous
|
2015-11-19 20:57:44 +01:00 |
|
Yann Garniron
|
cd4511e29b
|
removed rogue line of code
|
2015-11-19 17:29:22 +01:00 |
|
Yann Garniron
|
54ec552c14
|
simple untested minilist for all perturbations
|
2015-11-19 17:18:08 +01:00 |
|
Yann Garniron
|
132c74e60b
|
minilist simple pour epstein 2x2
|
2015-11-19 15:06:56 +01:00 |
|
|
|
40cf14a5e5
|
Memory bug also in S2
|
2015-11-18 00:29:52 +01:00 |
|
|
|
90c24d9dac
|
Memory bug also in S2
|
2015-11-18 00:28:58 +01:00 |
|
|
|
029547820a
|
Allocatable array instead of automatic array in Davidson
|
2015-11-18 00:18:18 +01:00 |
|
|
|
74bb562f40
|
Memory bug in Davidson corrected
|
2015-11-17 23:57:55 +01:00 |
|
|
|
d56c9dcb0f
|
Option to add automatically dummy basis functions
|
2015-11-17 22:25:26 +01:00 |
|
|
|
635ff3dc02
|
Print correctly % in pseudo
|
2015-11-17 12:20:50 +01:00 |
|
|
|
8af721f452
|
Acelerated pseudo integrals
|
2015-11-17 12:13:33 +01:00 |
|
|
|
4679023df9
|
Added Davidson threshold in EZFIO
|
2015-11-17 00:16:15 +01:00 |
|
|
|
b3d0c06209
|
Added integrals access benchmark
|
2015-11-17 00:16:00 +01:00 |
|
|
|
62a8253244
|
Introduced Schwartz screening in map_get
|
2015-11-16 22:08:36 +01:00 |
|
|
|
1e336aeca1
|
Added Schwartz in AOs
|
2015-11-16 20:13:06 +01:00 |
|
|
|
6a640567e8
|
Davidson optimization
|
2015-11-13 17:36:29 +01:00 |
|
|
|
b7e20b3493
|
Corrected mysterious openmp bug
|
2015-11-13 13:38:42 +01:00 |
|
|
|
66e1ef316d
|
Barrier is not implicit after OMP_SINGLE
|
2015-11-13 13:22:25 +01:00 |
|
|
|
e033596481
|
Corrected Hartree-Fock MOs when not converged
|
2015-11-13 10:51:03 +01:00 |
|
|
|
bc0d6624ac
|
If associated
|
2015-11-12 01:12:24 +01:00 |
|
|
|
1e15823494
|
Added guess_lowest_state
|
2015-11-12 01:08:04 +01:00 |
|
garniron
|
150b0f3a13
|
Merge pull request #2 from LCPQ/master
merge with LCPQ
|
2015-11-09 10:49:43 +01:00 |
|
Yann Garniron
|
8f7487dee5
|
updated H_u_0 to match the method used in H_u_0_mrcc
|
2015-11-09 10:16:13 +01:00 |
|
|
|
60a13efccd
|
Shells in README
|
2015-11-08 21:37:50 +01:00 |
|
|
|
696dcafed8
|
Update readme
|
2015-11-08 21:02:55 +01:00 |
|
|
|
ca780fa6bd
|
Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master
Conflicts:
ocaml/.gitignore
plugins/Perturbation/README.rst
src/Determinants/README.rst
src/Ezfio_files/README.rst
|
2015-11-07 01:38:20 +01:00 |
|
|
|
2d3ba8003b
|
Accelerated CIPSI reducing buffers in generate_h_apply
|
2015-11-07 01:21:54 +01:00 |
|
Yann Garniron
|
238a5d6dd6
|
removed some unused functions
|
2015-11-04 16:24:12 +01:00 |
|
Yann Garniron
|
c3bbbd60de
|
corrected bug in H_u_0_mrcc and get_s2_u0
|
2015-11-04 11:37:13 +01:00 |
|
Yann Garniron
|
4eed037ecf
|
corrected parallelism bug
|
2015-11-02 20:56:02 +01:00 |
|
Yann Garniron
|
67836776e1
|
optimized H_u_0_mrcc and get_s2_u0 - some unused functions commented out
|
2015-11-01 08:57:01 +01:00 |
|
Yann Garniron
|
3eec2f5683
|
det_connections removed - some useless functions commented out
|
2015-10-31 18:42:46 +01:00 |
|
Yann Garniron
|
1064e7470b
|
no more connected_to_ref in mrcc_dress + cleaning
|
2015-10-29 11:40:11 +01:00 |
|
Yann Garniron
|
48c91aeda7
|
Merge branch 'master' of https://github.com/garniron/quantum_package
Conflicts:
plugins/MRCC_Utils/README.rst
plugins/MRCC_Utils/mrcc_dress.irp.f
src/Determinants/README.rst
src/Determinants/davidson.irp.f
|
2015-10-26 08:31:44 +01:00 |
|
Yann Garniron
|
cad30f56f9
|
connected_to_ref
|
2015-10-25 21:23:12 +01:00 |
|
Yann Garniron
|
d1c1ae8cb4
|
connected_to_ref
|
2015-10-23 17:10:04 +02:00 |
|
Yann Garniron
|
0232df92af
|
Merging and update doc
|
2015-10-23 10:00:24 +02:00 |
|
Yann Garniron
|
acaa0c7636
|
Merging
|
2015-10-23 09:51:43 +02:00 |
|
Yann Garniron
|
47cc54f668
|
filter_connected_davidson sans proxy
|
2015-10-22 11:24:04 +02:00 |
|
Yann Garniron
|
9186be8c56
|
tri alpha/beta simple pour filter_connected_davidson
|
2015-10-22 11:10:20 +02:00 |
|
Yann Garniron
|
b6000270ca
|
tri alpha/beta simple pour filter_connected_davidson
|
2015-10-21 15:50:15 +02:00 |
|
|
|
5470e05913
|
Added target_pt2_qmc
|
2015-10-19 17:28:08 +02:00 |
|
|
|
adbfd7c90e
|
bit_kind
|
2015-10-17 16:19:50 +02:00 |
|
|
|
e01ac55470
|
Bug in pseudo
|
2015-10-17 15:01:15 +02:00 |
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|
|
5409607372
|
Accelerated pseudopotentials
|
2015-10-17 02:19:36 +02:00 |
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1363b436e3
|
Accelerated pseudopotentials
|
2015-10-16 14:33:57 +02:00 |
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e28de8a15e
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Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master
Conflicts:
ocaml/.gitignore
plugins/CAS_SD/README.rst
plugins/Full_CI/README.rst
plugins/MRCC_Utils/README.rst
plugins/Perturbation/README.rst
src/Determinants/README.rst
src/Ezfio_files/README.rst
|
2015-10-16 13:55:32 +02:00 |
|
Yann Garniron
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bbbc72341a
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minilist primitive/tri par alpha en cours
|
2015-10-16 13:06:19 +02:00 |
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57b9f1d0c2
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Merge branch 'master' of github.com:scemama/quantum_package
|
2015-10-13 09:27:14 +02:00 |
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dc3cfb9dbd
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English
|
2015-10-06 15:33:11 +02:00 |
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21f18406b7
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Integrals goind from Write to Read
|
2015-09-22 13:42:23 +02:00 |
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f04e6619a5
|
Memory allocation bug in Huckel guess corrected
|
2015-09-22 13:35:42 +02:00 |
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8b8946f1e3
|
OpenMP reduction bug for large systems solved
|
2015-09-22 13:05:42 +02:00 |
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6476d432be
|
Added EZFIO.cfg for CISD
|
2015-09-22 09:47:07 +02:00 |
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3ca25bc422
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Merge branch 'master' of lpqlx139:quantum_package
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2015-09-22 09:36:41 +02:00 |
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914e88e366
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Cleaned gitignore
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2015-09-22 09:36:31 +02:00 |
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13ce974ee4
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Corrected bug to read/write ao integrals
|
2015-09-19 15:05:28 +02:00 |
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c910257927
|
Tests OK again.
|
2015-09-19 02:00:26 +02:00 |
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ff2a0330d7
|
Compiles now
|
2015-09-19 01:53:23 +02:00 |
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979aa6a793
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Bug in get_excitation_degree_vector
|
2015-09-19 01:37:44 +02:00 |
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f52e877f7c
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CISD save energy
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2015-09-11 15:30:44 +02:00 |
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a55b3cb651
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Merged with Manu MRCC
|
2015-09-08 16:37:46 +02:00 |
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b7fd9bb101
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threshold in mo_pseudo_grid for QMC
|
2015-07-31 18:53:43 +02:00 |
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|
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24faf493f3
|
Changed psi_svd into psi_bilinear
|
2015-07-30 16:05:28 +02:00 |
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|
|
e23dba89ba
|
Accelerated MRCC
|
2015-07-29 18:27:07 +02:00 |
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|
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f06d8dc257
|
Accelerated get_excitation_degree_vector
|
2015-07-29 16:08:28 +02:00 |
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|
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7ef8ee171d
|
Accelerated get_excitation_degree_vector
|
2015-07-29 15:35:01 +02:00 |
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|
|
ed7d11bf04
|
Fixed Davdison broken in previous commit
|
2015-07-28 19:00:26 +02:00 |
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|
|
01699dd0c1
|
i_H_j_phase_out missing in previous commit
|
2015-07-28 18:57:43 +02:00 |
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8671e53615
|
Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master
Conflicts:
plugins/CISD/README.rst
plugins/CISD_SC2_selected/README.rst
plugins/CISD_selected/README.rst
plugins/DDCI_selected/README.rst
plugins/MRCC_CASSD/.gitignore
src/Determinants/davidson.irp.f
src/Determinants/slater_rules.irp.f
src/Ezfio_files/README.rst
|
2015-07-28 18:36:50 +02:00 |
|
Thomas Applencourt
|
1c35435ea6
|
Fixing doc in double
|
2015-07-28 17:18:45 +02:00 |
|
Thomas Applencourt
|
97c0dcf40b
|
Fix qp_install_module
|
2015-07-28 17:02:00 +02:00 |
|
|
|
7e1dc45418
|
Minor changes
|
2015-07-28 16:58:41 +02:00 |
|
Thomas Applencourt
|
b97e337f4b
|
Refortorisation of update_readme
|
2015-07-28 16:45:45 +02:00 |
|
Manu
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608f1fd302
|
MRCC_Utils_new seems to work, but not sure
|
2015-07-28 16:41:02 +02:00 |
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|
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c6e67d0df7
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Merge OK
|
2015-07-24 11:48:56 +02:00 |
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|
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95cf564898
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Lowercase in ocaml
|
2015-07-24 11:23:54 +02:00 |
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Manu
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83c8b0c3f8
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Merge branch 'master' of github.com:eginer/quantum_package
|
2015-07-20 14:39:58 +02:00 |
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Manu
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3e3c0567e1
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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
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cd95492768
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Merge pull request #3 from LCPQ/master
merge
|
2015-07-15 14:16:17 +02:00 |
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Manu
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a08101a3b7
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Pull ok
|
2015-07-15 14:04:56 +02:00 |
|
Manu
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0b3f0e4af6
|
Trying to pull
|
2015-07-15 14:02:13 +02:00 |
|
Manu
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69250d7a2e
|
Minor modiffs
|
2015-07-15 14:01:06 +02:00 |
|
Thomas Applencourt
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447b3b3523
|
Merge pull request #95 from TApplencourt/master
New travis
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2015-07-15 13:25:46 +02:00 |
|
Thomas Applencourt
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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
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Merge pull request #2 from scemama/master
MRCC utils
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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
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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
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Sort gitignore to avoid stupid conflicts
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2015-07-04 00:11:06 +02:00 |
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|
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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 |
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Manu
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12e81de1c7
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MRCC converges with tiny matrixes
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2015-07-03 19:19:44 +02:00 |
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|
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0aff5aa468
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Pseudo-Corrected NaN in pseudo-potentials
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2015-07-03 15:42:12 +02:00 |
|
Thomas Applencourt
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cccc90ea1e
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Re add EZFIO_file/README.rst
|
2015-07-03 15:40:25 +02:00 |
|
Thomas Applencourt
|
23f03e252e
|
Fix #92
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2015-07-03 15:07:24 +02:00 |
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|
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cc744730db
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Cleaned MRCC
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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
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2015-07-03 12:24:01 +02:00 |
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Thomas Applencourt
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3d37e2895d
|
Merge pull request #90 from eginer/master
mrcc (var) is ok
|
2015-07-03 12:14:53 +02:00 |
|
Thomas Applencourt
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ef82cdf124
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Remove 100 ligne, now generated by AO_Basis/EZFIO.cfg
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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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|
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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
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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 |
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|
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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 |
|
|
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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 |
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|
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3b30e4fa4a
|
Fixed PATH error
|
2015-05-04 19:44:09 +02:00 |
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|
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ac285a09d9
|
Merge branch 'master' of github.com:scemama/quantum_package
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2015-05-04 19:24:25 +02:00 |
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Thomas Applencourt
|
1a9ced8f25
|
Merge with ao_normalized_ordered_....
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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 |
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|
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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 |
|
|
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14d59648af
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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
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Merge pull request #10 from TApplencourt/master
Merge with master
|
2015-04-21 18:00:32 +02:00 |
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Thomas Applencourt
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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 |
|
|
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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 |
|
|
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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 |
|
|
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38c10bd390
|
psi_svd_matrix built in parallel
|
2015-04-11 13:13:44 +02:00 |
|
|
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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 |
|
|
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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 |
|
|
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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 |
|
|
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ad75f3fd68
|
Working on MRCC
|
2015-04-01 13:23:02 +02:00 |
|
|
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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
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2015-03-31 09:33:16 +02:00 |
|
Anthony Scemama
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98da6c7a3e
|
Merge pull request #2 from TApplencourt/master
Add EZFIO.cfg
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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
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Completed SVD ezfio for QMC=Chem
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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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|
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3284b9d645
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Added spindeterminants EZFIO routines
|
2015-03-27 13:38:44 +01:00 |
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7679af0061
|
Improved Hartree-Fock convergence
|
2015-03-26 23:57:17 +01:00 |
|
|
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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 |
|
|
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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 |
|
|
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cfb1aac932
|
Repaired QP
|
2015-03-26 00:44:37 +01:00 |
|
|
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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
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29143cbe0a
|
Fixed bugs of DDCI
|
2015-03-25 12:06:50 +01:00 |
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4e852bf9a5
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Fixed EZFIO.cfg
|
2015-03-25 10:54:17 +01:00 |
|
|
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8748e8e3f4
|
FOrgot EZFIO.cfg
|
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
|
2015-03-24 19:52:01 +01:00 |
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|
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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
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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
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f5315414b0
|
Merge branch 'master' of https://github.com/LCPQ/quantum_package
|
2015-03-18 11:35:39 +01:00 |
|
Manu
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6a6c197b9a
|
updated NEEDED_MODULES in src repository
|
2015-03-18 11:35:16 +01:00 |
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17d7bda91c
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Cleaned output of CISD SC2
|
2015-03-17 22:39:11 +01:00 |
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3515cf953b
|
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
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2015-03-02 10:38:06 +01:00 |
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7a71170f5f
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Bitmasks documentation
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2015-03-02 10:32:04 +01:00 |
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fa725b305e
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Bug when N_int > 4 corrected
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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
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2015-02-12 16:36:41 +01:00 |
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8ad5ab45fc
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Bug in irpf90 installation
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2015-01-19 16:37:29 +01:00 |
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Anthony Scemama
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aec0bc01e7
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Update README.rst
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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
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Minor changes
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2015-01-19 10:38:07 +01:00 |
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9676f62674
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A lot of cleaning. Removed CIS_dressed.
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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
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make compiles everything
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2015-01-11 20:28:33 +01:00 |
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d6e172ca4a
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Repaired SCF
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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
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134cefd8cc
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Dets/determinants.irp.f
src/NEEDED_MODULES
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2015-01-09 17:12:42 +01:00 |
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Manu
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04206f8d31
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mend
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2015-01-09 17:11:31 +01:00 |
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Manu
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28a733ef8d
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add primitive basis and correct NEEDED_MODULES
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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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0d5de32c29
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2015-01-08 20:15:32 +01:00 |
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Manu
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c759078572
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add ao_overlap.irp.f and NEEDED_MODULES for Molden
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2015-01-08 16:22:19 +01:00 |
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e93477c205
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Better qp_edit.ml for errors in determinants
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2015-01-08 00:19:51 +01:00 |
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Manu
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7f6e33b9be
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/AOs/aos.irp.f
src/Dets/determinants.irp.f
src/NEEDED_MODULES
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2015-01-07 18:05:09 +01:00 |
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Manu
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077816dfff
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Minor changes
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2015-01-07 17:59:31 +01:00 |
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Manu
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0242bf9303
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Molden interface
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2015-01-07 16:52:58 +01:00 |
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2365aeb4da
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save energy in ezfio
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2015-01-06 19:12:17 +01:00 |
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85cf60bc97
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Do an H_core guess in Hartree-Fock is MOs don't exist
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2015-01-04 22:29:19 +01:00 |
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e3fff202b8
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Added MD5 key in AOs for check in MOs
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2014-12-26 00:17:34 +01:00 |
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177c6722ac
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Added 6-31g_star basis set
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2014-12-11 01:37:49 +01:00 |
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c934814821
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Correct again bug in occ_pattern
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2014-12-10 16:06:50 +01:00 |
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dce39c7dd1
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Cleaning in determinants
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2014-11-28 23:01:29 +01:00 |
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4f630520d1
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Added sorting with 3 1st electrons
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2014-11-28 19:50:48 +01:00 |
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94cb029ba6
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Cleaning in determinants
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2014-11-28 09:48:56 +01:00 |
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47d8660402
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-11-13 10:59:00 +01:00 |
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19cf9deeb7
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N_det-1 in bit_tmp
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2014-11-13 10:58:23 +01:00 |
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Manu
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c8a24f1080
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-11-13 10:43:30 +01:00 |
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Manu
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66ab8d5e2a
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Bug in bit_tmp
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2014-11-13 10:43:26 +01:00 |
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be4baee2e8
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Now ocaml compiles again
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2014-11-12 21:58:13 +01:00 |
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Manu
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5a49f18d65
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Minor modifs
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2014-11-12 14:26:57 +01:00 |
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9fd9159f04
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Update scripts for irpf90 and ezfio
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2014-11-04 01:03:50 +01:00 |
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ea1a4523c1
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Added ~mo_tot_num in MO_number.of_int
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2014-10-30 12:25:20 +01:00 |
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b983563551
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Corrected S^2 eigenfunction bug
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2014-10-28 17:56:29 +01:00 |
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82a285774c
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Bug in psi_det N_det psi_coef
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2014-10-28 17:16:51 +01:00 |
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523793d39f
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If external libs are missing (cryptokit), run 'make external_libs' in ocaml dir
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2014-10-27 22:08:45 +01:00 |
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adadc45efa
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Added lock on selection buffer
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2014-10-27 15:33:22 +01:00 |
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f95fee22bf
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Checking map_integrals.irp.f
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2014-10-27 12:40:30 +01:00 |
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