5f6349e7ac
Generalized Davdison for dressed methods
2018-02-08 17:48:47 +01:00
eeaad3a3b5
Merge branch 'master' of github.com:scemama/quantum_package
2018-02-05 14:47:31 +01:00
Yann Garniron
f8924a82f4
reduced write on checkpoints
2018-02-02 13:10:14 +01:00
Anthony Scemama
2d8b0089f3
Fixes #223 ( #226 )
2018-01-13 18:43:34 +01:00
02161df6d0
Fixes #223
2018-01-13 18:15:12 +01:00
Yann Garniron
045109056f
bug with zmq_state
2018-01-13 01:55:54 +01:00
d31cca38df
Fixes #223
2018-01-12 21:42:37 +01:00
5d0dbb304a
Memo
2018-01-11 10:08:11 +01:00
2550047bb2
Fixed mrcc stoch
2018-01-10 19:30:02 +01:00
30235b45a1
Merge branch 'master' of github.com:scemama/quantum_package
2018-01-10 19:11:08 +01:00
9103c6cf52
Fixed multi-state
2018-01-10 18:55:08 +01:00
09ec85f5e9
SCF
2018-01-10 16:54:12 +01:00
a1415feab7
Bug H_Core guess
2018-01-09 17:34:15 +01:00
Yann Garniron
80005aa36e
fixed file conflict
2018-01-09 13:39:06 +01:00
Yann Garniron
5166768d96
merged stash
2018-01-09 13:29:34 +01:00
Yann Garniron
82d37fa2b2
Merge branch 'master' of https://github.com/scemama/quantum_package into stashed
...
Conflicts:
plugins/mrcepa0/mrcc_stoch_routines.irp.f
2018-01-09 12:20:19 +01:00
Yann Garniron
863782ab79
fixed merge
2018-01-09 10:41:45 +01:00
a68f3bb909
Fixed travis
2018-01-05 18:15:34 +01:00
b88a0eac78
Removed output variables
2018-01-05 14:38:32 +00:00
4a04e769c5
pin old core library
2017-12-20 18:02:55 +01:00
e8df53857a
Fixed QMCPack pseudo bug
2017-12-19 22:19:29 +01:00
65dbaf64c2
Merge branch 'master' of github.com:LCPQ/quantum_package
...
Conflicts:
data/list_element.txt
plugins/Symmetry/aos.irp.f
plugins/Symmetry/find_sym.irp.f
2017-12-19 18:32:31 +01:00
c4a2b1f9a0
Removed useless file
2017-12-19 18:28:53 +01:00
f838765834
Multi-state modification for qmcpack
2017-12-19 18:27:39 +01:00
Anthony Scemama
7ebc2ac896
Fixed last merge ( #217 )
...
* Fixes #211
* Removed debug print
* Revert input coordinates
* Fix MPI
2017-12-19 13:48:21 +01:00
17e0518410
Revert input coordinates
2017-12-19 11:49:48 +01:00
28afcc8c59
Fixes #211
2017-12-19 09:59:46 +01:00
333b4b1b07
Fixed MRCEPA
2017-12-18 18:40:49 +01:00
7fe2ff4605
Merge branch 'master' of github.com:scemama/quantum_package
...
Conflicts:
plugins/mrcepa0/mrcc_stoch_routines.irp.f
2017-12-18 18:37:04 +01:00
7bb866e8ad
Forgot file
2017-12-18 18:05:06 +01:00
e837d7d2ad
Compiles
2017-12-18 14:31:45 +01:00
cf28b687e0
Merge branch 'feature/sym' into develop
2017-12-18 11:05:15 +01:00
0fefc7c20e
Merge branch 'master' into develop
...
Conflicts:
src/Integrals_Bielec/mo_bi_integrals.irp.f
2017-12-18 10:20:10 +01:00
Anthony Scemama
87e00d415b
mrcc_zmq updated for recent changes ( #57 )
2017-12-18 09:34:06 +01:00
407abf5d77
Added character tables
2017-12-15 19:24:18 +01:00
Yann Garniron
ff8bc16a9c
dress_zmq with null dressing
2017-12-15 16:21:04 +01:00
816e70a683
Added symmetry detection
2017-12-14 19:03:51 +01:00
a6ed2457b4
Nested parallelism in 4idx
2017-12-12 16:26:48 +01:00
60ecb0006f
Fixed memory leak in 4idx
2017-12-12 15:28:27 +01:00
Yann Garniron
7d0af98625
mrcc_zmq updated for recent changes
2017-12-11 15:28:24 +01:00
61d1a2b551
Fixed old FCI:
2017-12-08 17:07:28 +01:00
f93cfb8a6f
Revert 4idx
2017-12-08 16:17:54 +01:00
ad58d8c55d
Removed ezfio_interface file
2017-12-08 14:12:39 +01:00
a3c3a32519
Merge branch 'master' of github.com:scemama/quantum_package
2017-12-08 14:12:20 +01:00
2472e63bd5
Removed parallelism in old selection
2017-12-08 10:48:09 +01:00
2b1d6bc9fc
Cleaning
2017-12-08 09:45:18 +01:00
4f0a90bf6a
Fixed EZFIO
2017-12-07 10:25:36 +01:00
97297f68a8
FCI with NOS
2017-12-07 10:02:59 +01:00
f7d715ba6c
CIS doesn't read wf
2017-12-06 19:22:52 +01:00
garniron
a14e69bdb7
Merge branch 'master' into master
2017-12-06 16:16:44 +01:00
d98805b3e5
Added ZMQ 4idx
2017-12-05 18:54:10 +01:00
44f91e4187
MRCC merge with garniroy, broken
2017-12-04 12:04:46 +01:00
Anthony Scemama
a846375d25
MRCC stoch ( #56 )
...
* experimental mrcc_sto
* experimental (not working) delta_cancel
* delta_cancel was uninitialized
* mrcc dressing on first column ; mrcc_stoch estimates energy from dressing
* mrcc_zmq
* checkpointed mrcc_zmq
* corrected small bias - better balanced checkpoints
* checkpoints were triggered at wrong time
* hardcoded and arbitrary target absolute error for mrcc_zmq
* removed delta_ij_cancel
* removed useless parameter coef in mrcc_part_dress_1c
2017-12-04 10:49:37 +01:00
7131a21be6
Bug in analyze_wf
2017-12-04 10:31:54 +01:00
0c190934a8
Format in pseudo
2017-12-01 13:27:34 +01:00
2e5752f8f5
Parallelism OK with 50 nodes
2017-11-29 19:10:27 +01:00
db0e74bf37
Replace subs by funcs in ZMQ
2017-11-29 17:28:55 +01:00
4a7a80679b
Control in put/get
2017-11-29 13:53:24 +01:00
140a8e30fd
Added control ID in zmq_state
2017-11-29 12:49:26 +01:00
3ac2e2d8c3
Fixed CISD
2017-11-29 10:06:55 +01:00
e4080ce676
Fixed CAS_SD
2017-11-28 18:20:26 +01:00
ff8fcfa42b
qdpt test
2017-11-28 17:11:44 +01:00
c476aa1159
MPI with I/O
2017-11-28 14:20:17 +01:00
1a5a4d5ff2
Introduced MPI for EZFIO accesses
2017-11-28 01:05:28 +01:00
68967d2101
Improved Parallelism
2017-11-27 23:18:18 +01:00
a9aeda4958
Packed tasks for PT2 stoch
2017-11-27 19:44:29 +01:00
fa7505ceca
Fixed qp_run
2017-11-27 17:18:14 +01:00
a672cdb445
Selectors_Utils is not a core module
2017-11-27 16:40:40 +01:00
5fcb1e455e
FIxed travis
2017-11-27 16:31:00 +01:00
1705a29815
Fixed travis
2017-11-27 13:43:05 +01:00
0df48e6b15
Cleaning
2017-11-27 11:28:16 +01:00
12295ce7c0
Removed aligns
2017-11-27 10:58:32 +01:00
fc5f0b9745
mpif.h
2017-11-27 09:58:48 +01:00
3aeff1b2b1
Fixed MPI parallelism
2017-11-27 00:09:25 +01:00
514b13bc2f
Introduced put/get in OCaml
2017-11-26 23:47:19 +01:00
d6ac6e6e73
Debugging
2017-11-26 11:15:58 +01:00
9a0654c17d
Error messages
2017-11-24 01:02:53 +01:00
e09e270a01
Better error messages
2017-11-23 21:12:41 +01:00
077e140a9d
Fixed MPI
2017-11-23 19:24:42 +01:00
ae1cb2dfd5
Chunks in broadcast
2017-11-23 18:43:04 +01:00
11913e211c
MPI_SUCCESS
2017-11-23 18:07:24 +01:00
e111130454
MPI broadcast works
2017-11-23 12:17:47 +01:00
5469ba87ea
Forgot file
2017-11-23 11:16:38 +01:00
e55a1565e8
MPI test is OK
2017-11-23 10:35:13 +01:00
334f165ff1
First MPI tests seem OK
2017-11-22 17:07:16 +01:00
6f68bc69e9
Final print
2017-11-22 16:23:56 +01:00
38831926db
Final print
2017-11-22 16:21:16 +01:00
66930be4c4
Print
2017-11-21 17:20:18 +01:00
32614df72b
Fixed multi-state
2017-11-21 15:52:16 +01:00
c63d4255d7
Added exrtapolation
2017-11-21 15:40:04 +01:00
Yann Garniron
efd37a5adc
removed useless parameter coef in mrcc_part_dress_1c
2017-11-21 15:10:52 +01:00
Yann Garniron
aec9872ccb
removed delta_ij_cancel
2017-11-21 14:55:31 +01:00
cd3c13077a
Multi-state PT2
2017-11-21 14:53:32 +01:00
a290736145
Fixed PT2 stoch multistate
2017-11-21 10:43:38 +01:00
14eb5b4a42
Multi-state PT2 OK
2017-11-20 15:19:00 +01:00
Yann Garniron
eb5b802bfb
merged mrcc_sto
2017-11-20 11:03:58 +01:00
Yann Garniron
e1fb8eded2
hardcoded and arbitrary target absolute error for mrcc_zmq
2017-11-20 10:56:04 +01:00
Yann Garniron
159b4ce498
checkpoints were triggered at wrong time
2017-11-07 15:04:12 +01:00
Yann Garniron
db5d329062
corrected small bias - better balanced checkpoints
2017-11-07 11:46:39 +01:00
Yann Garniron
19f3671775
checkpointed mrcc_zmq
2017-11-06 13:18:23 +01:00
d83c9d3712
Fixed travis
2017-10-30 16:21:26 +01:00
8826ba9c2d
Fixed travis
2017-10-30 15:35:55 +01:00
Emmanuel Giner
301b459f1b
Merge http://github.com/scemama/quantum_package
2017-10-27 12:21:45 +02:00
Emmanuel Giner
b447da300e
Modifs Manus
2017-10-27 12:20:00 +02:00
Yann Garniron
d84fbabb8d
mrcc_zmq
2017-10-27 11:14:22 +02:00
Yann Garniron
2f2840ebb5
missing files.......
2017-10-23 09:57:33 +02:00
Yann Garniron
b5b333904f
mrcc dressing on first column ; mrcc_stoch estimates energy from dressing
2017-10-23 09:56:38 +02:00
Yann Garniron
70543a965f
delta_cancel was uninitialized
2017-10-18 15:10:15 +02:00
Yann Garniron
59976b6c58
experimental (not working) delta_cancel
2017-10-17 16:05:51 +02:00
c09713b4b4
Minor changes
2017-10-16 15:06:24 +02:00
561ce296d2
Faster four idx transformation
2017-10-13 17:32:40 +02:00
Yann Garniron
8803659492
missing file...
2017-10-12 10:06:25 +02:00
Yann Garniron
df26d62868
experimental mrcc_sto
2017-10-12 10:05:27 +02:00
24c4dddc2f
Aded densify_coefmatrix.irp.f
2017-10-09 15:29:58 +02:00
06fc8cd8e1
Working on truncate_wf
2017-10-09 14:14:27 +02:00
e367abcd37
Merge branch 'master' of /export/home/garniron/quantum_package
2017-10-09 09:10:26 +02:00
7ac793cc52
Working on truncate_wf
2017-10-06 15:41:44 +02:00
Yann Garniron
b5750ed87b
not very efficient but working mrsc2
2017-10-06 13:05:57 +02:00
f8ee845825
Fixed Slater's Rules
2017-10-05 18:48:38 +02:00
1c58249f53
Integrated in main program
2017-10-02 11:40:36 +02:00
827e6933d4
Commit
2017-10-02 09:49:22 +02:00
9772a2b7d8
Four idx almost as fast n 4 cores
2017-09-28 02:25:11 +02:00
56609e4b3c
Almost as fast
2017-09-28 01:10:44 +02:00
6965ff1570
Symmetry OK
2017-09-27 23:13:44 +02:00
ccd4e67357
Symmetric transformation OK
2017-09-27 16:39:27 +02:00
2ac2853f5c
Four index
2017-09-26 15:17:45 +02:00
9e791e52d2
read_integrals
2017-09-26 14:54:18 +02:00
2f82cb4ad7
Merge branch 'feature/4idx' of lpqlx139:~/quantum_package
2017-09-26 09:25:41 +02:00
42c7cf31b7
Optimized DGEMM
2017-09-25 23:45:37 +02:00
63af3aa6a2
OpenMP
2017-09-25 22:34:56 +02:00
987fc65984
Introduced DGEMM
2017-09-25 21:44:04 +02:00
cb1227a9a9
OK
2017-09-25 20:23:50 +02:00
fe56560a9c
Merge branch 'master' into feature/4idx
...
Conflicts:
.travis.yml
src/AO_Basis/aos.irp.f
2017-09-25 19:12:41 +02:00
813d8d5e0f
Merge branch 'master' of github.com:scemama/quantum_package
2017-09-25 18:14:36 +02:00
6b6ca9e7b6
print_integrals_ao
2017-09-25 18:14:11 +02:00
b157f952fb
Optimization in selection
2017-09-25 14:10:20 +02:00
f09bd45885
Optimization in selection
2017-09-25 13:23:26 +02:00
52e458602d
Added Phi_S and Natural transition MOs with thibaudetienne
2017-09-14 19:34:42 +02:00
f07790632d
print
2017-09-14 17:20:42 +02:00
07c7804658
Fixed itegral8 in CASSD
2017-09-14 17:16:33 +02:00
f42ffa7784
Fixed integral8
2017-09-14 12:43:18 +02:00
1e40552708
Cleaning
2017-09-14 11:36:27 +02:00
53bca8fc92
Fixed EZFIO.cfg
2017-09-13 17:37:54 +02:00
a5ff15f459
Introduced Phi_S
2017-09-13 16:51:46 +02:00
788b6cfe49
Fixed Huckel guess
2017-09-13 10:04:35 +02:00
eed7cc8c14
Fixed
2017-09-13 09:06:32 +02:00
485ffb4bef
ao_to_mo is broken
2017-09-12 01:57:45 +02:00
fa58b656f8
Fixed AOs to MOs
2017-09-11 23:48:52 +02:00
f5f5c13264
fixed travis
2017-08-15 18:40:28 +02:00
631ef5b54c
Fixed GPI2
2017-08-15 17:56:23 +02:00
f3ceac1fd9
Working on GPI2
2017-07-22 13:33:28 +02:00
4845b14fdc
Merge branch 'master' of github.com:scemama/quantum_package
2017-07-22 12:50:48 +02:00
1b801590f3
Merge branch 'master' of github.com:scemama/quantum_package
2017-07-22 12:50:15 +02:00
18f2145b3f
Added mpirun in OCaml
2017-07-22 12:50:11 +02:00
872ce460ab
Added support for GPI2
2017-07-21 03:34:07 +02:00
e77c7a5244
Increase precision in MOs for qmcpack
2017-07-19 23:35:00 +00:00
a5d16ebe29
Fixed OCaml
2017-07-18 15:07:23 +02:00
7bb54e2a43
Working on MPI
2017-07-17 23:33:42 +02:00
Anthony Scemama
cdd3d360c7
QMCPACK ( #210 )
...
* Removed qmcpack
* Solved bug for large calculations
* Fixed QMCPACK interface
2017-07-15 18:09:56 +02:00
23ab125883
Fixed QMCPACK interface
2017-07-15 18:06:20 +02:00
Thomas Applencourt
a8edfa0490
Update qp_convert_qmcpack_to_ezfio.py
2017-07-14 22:52:27 -05:00
Thomas Applencourt
68e9657a7a
Update qp_convert_qmcpack_to_ezfio.py
2017-07-14 22:47:55 -05:00
Thomas Applencourt
1a2e605d08
Update qp_convert_qmcpack_to_ezfio.py
2017-07-14 22:27:35 -05:00
Thomas Applencourt
8c341dde9e
Update qp_convert_qmcpack_to_ezfio.py
2017-07-14 20:09:13 -05:00
Thomas Applencourt
edcfa8be85
Merge pull request #209 from scemama/master
...
Fix lot of Anouar bug !
2017-07-14 19:38:41 -05:00
Thomas Applencourt
727b79bcab
Update qp_convert_qmcpack_to_ezfio.py
2017-07-14 19:20:10 -05:00
5906cb5ac3
Fixed truncate_wf_spin
2017-07-14 19:31:57 +00:00
c46f4c5014
Fixed truncate
2017-07-14 14:15:34 +00:00
ca1cdbe79a
Fixed save_for_qmcpack
2017-07-14 14:13:01 +00:00
85862811ad
Truncation in QMC and 4-idx
2017-07-14 01:26:00 +00:00
67da0834f5
Correct annoying QMC bug
2017-07-14 03:12:46 +02:00
Anthony Scemama
f3b2bea214
Merged QMC modules ( #208 )
...
* Fixed mmap
* Truncated wf a la QMC=Chem
* Merged QmcChem and qmcpack modules
2017-07-12 23:58:45 +02:00
Thomas Applencourt
bc89110eaf
Merge pull request #207 from scemama/master
...
Bug fix in mmap
2017-07-12 13:39:45 -05:00
Thomas Applencourt
ed945404e8
Remove comment
2017-07-11 19:29:14 -05:00
Thomas Applencourt
83dc0420a0
Update EZFIO.cfg
2017-07-11 17:15:11 -05:00
3b99dd60aa
Added qmc_create_wf.irp.f
2017-07-05 12:58:12 +02:00
fea4176820
save
2017-07-03 15:31:03 +02:00
512c9dad07
Added fast e_curve_qmc.irp.f
2017-06-28 17:46:02 +02:00
4e894dc393
Removed align
2017-06-27 20:41:54 +02:00
madgal
113f0757ee
Added save iterations to Full_CI_ZMQ ( #203 )
...
* Added/Updated files to save iterations
Modified EZFIO.cfg to include iteratively saved data if the keyword of "full_ci_zmq/iterative" is set to true in the ezfio. The default is false.
Will save the number of total iterations in full_ci_zmq/n_iter
Saves the number of determinants in full_ci_zmq/n_det_iter
Saves the energy in full_ci_zmq/energy_iter.
Saves the energy_pt2 in full_ci_zmq/energybefore_pt2_iter
These results are the same as the output of the program at every iteration.
Modified fci_zmq.irp.f to include calls to fci_iterations.irp.f at each iteration (starting at N_det==1 and including the final call to do the final pt2 correction)
Created fci_iterations as a subroutine to save the number of determinants, energy, and energy+pt2 for every iteration and saves the results in the full_ci_zmq output directory.
* Updated files to include 3 save options
Updated "iterative" in EZFIO.cfg to be an integer that can take the values of 1 (Append), 2 (Overwrite), or 3 (Do not save).
Updated fci_iterations to be simpler and include the three options.
Also updated the output so that only N_det, energy, and pt2 are output. The user must manipulate from there.
* Delete fci_iterations.irp.f
The file was modified and moved to fci_iterations.f90
* Fixed the comments
* Rename fci_iterations to dump_fci_iterations_value
Changed name to be clear on purpose.
* Updated files for iterative saving
Renamed fci_iterations to dump_fci_iterations_value for clarity
In EZFIO.cfg changed keyword "iterative" to "iterative_save" for clarity
Update dump_fci_iterations_value with "iterative_save" keyword
Removed call to dump_fci_iterations on line 27 in fci_zmq
Updated fci_zmq with the name change for calls
* Delete fci_zmq.irp.f
* Delete fci_zmq_pt2.irp.f
* Delete EZFIO.cfg
* Get latest updates from master
* Added calls to dump_fci_iterations_value
* Readded dump_fci_iterations_value
* Updated EZFIO.cfg
2017-06-27 20:30:09 +02:00
c2cbe390e1
Fixed ddcc1a5
2017-06-26 20:59:59 +02:00
78741169d8
Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master
2017-06-26 19:59:37 +02:00
45cafb9000
Removed do_pt2_end for do_pt2
2017-06-26 19:12:44 +02:00
17dd70e86d
Cleaning
2017-06-26 18:27:52 +02:00
5f357ee68b
Working on Slater dressing
2017-06-26 18:11:49 +02:00
ddcc1a5e51
Merge branch 'master' of github.com:LCPQ/quantum_package
2017-06-26 09:30:09 +02:00
Anthony Scemama
a59a6b002c
Create fci_zmq_pt2 for PR #203
2017-06-26 09:29:14 +02:00
7eb7e2134a
Working on dressing
2017-06-20 19:26:14 +02:00
1814e2f3e7
Merge branch 'master' of github.com:scemama/quantum_package
2017-06-19 09:43:01 +02:00
14158742bf
Review
2017-06-19 09:42:52 +02:00
Anthony Scemama
fb66363edd
Merge branch 'master' into master
2017-06-16 18:43:17 +02:00
bee9f60769
Fixed DIIS
2017-06-16 17:48:09 +02:00
783c890dbe
Fixed SCF
2017-06-16 15:59:23 +02:00
7b55cfad05
Cusp dressing almost OK
2017-06-16 15:35:52 +02:00
b65846597a
Fixed bugs in dressing
2017-06-12 16:31:34 +02:00
7ccd2c962c
Merge branch 'master' of github.com:scemama/quantum_package
...
Conflicts:
plugins/read_integral/read_integrals_mo.irp.f
2017-06-08 22:16:42 +02:00
4cb4d5e416
Working on Slater dressing
2017-06-08 22:15:42 +02:00
Anthony Scemama
6625918d1f
Merge ( #54 )
...
* Fix #194
* Fix Read Integral (#197 )
* Fix read_integrals
* Fix mo_mono_ints
2017-06-08 21:31:43 +02:00
Thomas Applencourt
d533eb50c1
Fix Read Integral ( #197 )
...
* Fix read_integrals
* Fix mo_mono_ints
2017-06-08 21:30:39 +02:00
9242ca4584
read_integrals works
2017-06-08 11:19:35 +02:00
