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
ed0336a85b
SlaterDressed
2017-06-08 10:25:42 +02:00
ab626735de
Valgrind OK with dsyevr
2017-06-07 23:31:41 +02:00
c23ca86017
Introduced DSYEVR
2017-06-07 23:05:00 +02:00
5f9e60668c
Fixing travis
2017-06-07 22:19:27 +02:00
df92bd52e4
Fixing travis
2017-06-07 21:56:46 +02:00
c49720fdae
Trying to fix travis
2017-06-06 00:51:40 +02:00
b2e978c170
Trying to fox travis
2017-06-06 00:39:35 +02:00
d54d64ded8
Trying to fix travis
2017-06-06 00:26:47 +02:00
7e1ada6338
Raised rcond in DIIS
2017-06-06 00:15:01 +02:00
94828d8fb8
Removed dsyevd
2017-06-03 01:23:59 +02:00
2ce0e5d490
Fixed Travis
2017-06-03 01:14:20 +02:00
7bd75d687b
Safer dsyevd
2017-06-03 00:45:44 +02:00
badf770d2b
Fixed travis
2017-06-03 00:21:42 +02:00
d27d69fbb8
Merge branch 'master' of github.com:scemama/quantum_package
2017-06-03 00:09:39 +02:00
f3ce7d3cfb
Fine tuned SCF
2017-06-03 00:09:02 +02:00
de4ba1961f
Finalized DIIS
2017-06-02 23:53:44 +02:00
54b5e86608
Fixed for closed shells
2017-06-02 22:49:42 +02:00
d56c998b2a
Merge branch 'master' of github.com:pfloos/quantum_package into titou
2017-06-02 14:58:06 +02:00
e15fbd2371
Almost working
2017-06-02 14:56:34 +02:00
bd14aac9bf
(T)
2017-06-02 01:15:29 +02:00
673747d530
Changed Primitive.ml into GaussianPrimitive.ml
2017-05-31 23:47:18 +02:00
840fe12c9d
Fixed JM-MRPT2
2017-05-31 19:03:49 +02:00
9c234b2d46
Minor changes in mp2
2017-05-31 02:34:54 +02:00
0fdd35c934
Fixed MP2_wf
2017-05-31 02:03:29 +02:00
1032e132a3
Fixed CASSD
2017-05-31 01:23:38 +02:00
4b0021d47f
Fixed CASSD
2017-05-31 01:12:06 +02:00
a766aae544
Integer 8
2017-05-30 14:32:27 +02:00
b2a5d497a0
Cleaning in PT2 stoch
2017-05-30 14:31:41 +02:00
scemama
7cd0804147
Fixed
2017-05-27 23:31:05 +02:00
00d0e39193
Fixed CAS_SD parallel
2017-05-24 17:28:50 +02:00
20e7a23ef7
Fixed pseudos
2017-05-24 15:24:51 +02:00
scemama
70d52c126a
Larges messages for 100M
2017-05-24 15:24:20 +02:00
scemama
f80807b163
Use recv8 and snd8 in ZMQ for large wf
2017-05-24 00:06:31 +02:00
2fd46841ae
Fixed selection CASSD slave
2017-05-23 19:30:51 +02:00
0de5cafcc0
Fixed selection
2017-05-19 14:38:48 +02:00
c518bcff0e
phasemask is integer*4
2017-05-19 14:21:21 +02:00
0ae7dfc224
Accelerated OCaml Psi messages
2017-05-18 18:53:55 +02:00
e8f35b59d4
Reduced memory (phasemask)
2017-05-18 17:54:37 +02:00
ce623221cd
Reduced stask size
2017-05-18 15:05:36 +02:00
625decb5ed
Set HWM to 1 in ZMQ
2017-05-18 14:11:22 +02:00
5e920a33d1
Reduced memory
2017-05-18 11:35:01 +02:00
be8c3b3c4c
Fixed davidson slave
2017-05-17 22:49:15 +02:00
be733d8f12
Fixed Davdison slave
2017-05-17 09:23:16 +02:00
e1dbd6795d
Fixed for new IRPF90
2017-05-16 16:58:24 +02:00
05df6784da
Conditional compiling for ZMQ_PUSH
2017-05-16 16:31:35 +02:00
767074ab95
Added runtime checks
2017-05-16 09:17:16 +02:00
1c3d8f6a09
Fixed bug in u0Hu0
2017-05-15 12:33:41 +02:00
bdd1985ded
Commented out sqrt(N) algorithm
2017-05-11 17:28:27 +02:00
7801c57de9
Fixed bug in selection
2017-05-11 10:56:33 +02:00
2a6b86d0ac
Fixes previous commit
2017-05-10 22:11:42 +02:00
a08d0ad220
Debug in push/pull
2017-05-10 22:09:53 +02:00
7716ed24d1
Memory leak
2017-05-10 21:50:25 +02:00
60c4bac5ce
Fixed segfault
2017-05-10 21:33:53 +02:00
b3e3e926a5
Fixed
2017-05-10 20:56:47 +02:00
e1b090b76b
Fixed selection
2017-05-10 20:42:14 +02:00
859aa648fc
Accelerated selection : no more O(N2)
2017-05-10 15:06:03 +02:00
a1367c13bc
Merge branch 'LCPQ-master'
2017-05-10 01:35:03 +02:00
ed7aeac2f6
Cleaned PT2 stoch
2017-05-10 01:34:29 +02:00
500bf757e3
Introduced Abort Keyword
2017-05-10 00:04:34 +02:00
ff20894479
Simplified PT2 stoch
2017-05-09 23:26:27 +02:00
cbafcb5f55
Restored PUSH/PULL
2017-05-09 21:34:01 +02:00
92832b8ed6
Fixed pt2 stoch
2017-05-09 21:21:16 +02:00
04e1a90c6a
PT2 stoch fixed, new algo teeth
2017-05-09 19:17:07 +02:00
3897f1f154
Fixed PT2 stoch
2017-05-09 17:55:15 +02:00
016402350f
Print seconds in PT2 stoch
2017-05-09 15:45:13 +02:00
TApplencourt
7a455d8fd6
Add plugings to read the Molecular integrals
2017-05-08 16:38:51 +00:00
4cfe1cbefc
Merge branch 'master' of github.com:scemama/quantum_package
2017-05-05 16:11:24 +02:00
172d38a04e
Using 50 comb teeth in pt2 stoch
2017-05-05 16:11:11 +02:00
85deec25a8
Merge branch 'master' of github.com:scemama/quantum_package
2017-05-05 16:03:57 +02:00
f9b9b9a876
Fixed tests
2017-05-05 15:54:08 +02:00
78fe5aeda6
Reduced deterministic set in pt2 stoch
2017-05-05 15:24:04 +02:00
49b413f486
Fixed PT2 stoch
2017-05-05 15:08:51 +02:00
8171f921df
Merge branch 'master' of github.com:scemama/quantum_package
2017-05-05 11:33:01 +02:00
4a043229b7
Killed sort bottleneck in selection
2017-05-05 11:32:17 +02:00
7f32fab829
Added quicksort
2017-05-05 10:21:31 +02:00
7ddeb37e92
Merge branch 'master' of github.com:scemama/quantum_package
2017-05-05 00:20:09 +02:00
73ce5610b3
heap sort
2017-05-05 00:19:33 +02:00
f84b64bb7f
Adjusted send/receive buffers
2017-05-04 23:36:10 +02:00
e0812d4b41
Removed IPC
2017-05-04 15:51:33 +02:00
b82bbdab73
Added JM-MRPT2 program
2017-05-04 09:54:07 +02:00
ed18b3a103
Fixed Travis
2017-05-03 22:32:17 +02:00
ce10c5052c
Travis bug
2017-05-03 21:15:54 +02:00
8288437ae6
Improved CASSD and FCI
2017-05-03 19:23:12 +02:00
c62302002e
Promela model
2017-05-02 22:53:59 +02:00
ff5f7d98c0
Merge branch 'master' of github.com:scemama/quantum_package
2017-05-02 16:46:38 +02:00
592f978e62
Fixed bugs with correlation_energy_ratio
2017-05-02 16:46:31 +02:00
be00409eaf
Fixed minor bugs
2017-05-02 16:43:55 +02:00
2454862cb0
Working on print in pt2 stoch
2017-04-24 18:20:45 +02:00
963097e5d6
Merge
2017-04-21 23:33:35 +02:00
6fc08e610d
Forgot file
2017-04-21 23:18:09 +02:00
23d7794109
Cleaned correlation_energy_ratio_max
2017-04-21 23:14:38 +02:00
Anthony Scemama
4dd50301f1
Merge Anouar ( #53 )
...
* Fix THE QMCPACK Determinant print
* Add correlation_energy_ratio_max as an exit criterion
* Fix Print
* Fix ENDIF
* Fix comment
2017-04-21 22:34:25 +02:00
Anouar Benali
ae141f6634
Fix comment
2017-04-21 12:24:56 -05:00
Anouar Benali
5de188d963
Fix ENDIF
2017-04-21 10:51:53 -05:00
Anouar Benali
d4cb0b24a8
Fix Print
2017-04-21 10:30:34 -05:00
Anouar Benali
b79ff2ee6b
Add correlation_energy_ratio_max as an exit criterion
2017-04-21 10:16:20 -05:00
Anouar Benali
068d9d5542
Fix THE QMCPACK Determinant print
2017-04-21 09:44:26 -05:00
98f3692f4c
Merged scemama-master
2017-04-20 19:18:16 +02:00
20f2fff7b2
Merge scemama
2017-04-20 18:04:51 +02:00
5b8e54825a
CRLF
2017-04-20 17:50:43 +02:00
a129ab0c73
Fixes before merge
2017-04-20 17:35:50 +02:00
Anthony Scemama
a2750bb55c
Revert "merge with main branch"
2017-04-20 08:48:06 +02:00
Anthony Scemama
ca973a1e92
Revert "Bugs to fix ( #50 )" ( #51 )
...
This reverts commit 94f01c0892
2017-04-20 08:45:56 +02:00
Anthony Scemama
94f01c0892
Bugs to fix ( #50 )
...
* Add config for knl
* Add mising readme
* Add .gitignore
* Add pseudo to qp_convert
* Working pseudo
* Dressed matrix for pt2 works for one state
* now eigenfunction of S^2
* minor modifs in printing
* Fixed the perturbation with psi_ref instead of psi_det
* Trying do really fo sin free multiple excitations
* Beginning to merge MRCC and MRPT
* final version of MRPT, at least I hope
* Fix 404: Update Zlib Url.
* Delete ifort_knl.cfg
* Update module_handler.py
* Update pot_ao_pseudo_ints.irp.f
* Update map_module.f90
* Restaure map_module.f90
* Update configure
* Update configure
* Update sort.irp.f
* Update sort.irp.f
* Update selection.irp.f
* Update selection.irp.f
* Update dressing.irp.f
* TApplencourt IRPF90 -> LCPQ
* Remove `irpf90.make` in dependency
* Update configure
* Missing PROVIDE
* Missing PROVIDE
* Missing PROVIDE
* Missing PROVIDE
* Update configure
* pouet
* density based mrpt2
* debugging FOBOCI
* Added SCF_density
* New version of FOBOCI
* added density.irp.f
* minor changes in plugins/FOBOCI/SC2_1h1p.irp.f
* added track_orb.irp.f
* minor changes
* minor modifs in FOBOCI
* med
* Minor changes
* minor changes
* strange things in MRPT
* minor modifs
mend
* Fix #185 (Graphviz API / Python 2.6)
* beginning to debug dft
* fixed the factor 2 in lebedev
* DFT integration works for non overlapping densities
* DFT begins to work with lda
* KS LDA is okay
* added core integrals
* mend
* Beginning logn range integrals
* Trying to handle two sets of integrals
* beginning to clean erf integrals
* Handling of two different mo and ao integrals map
2017-04-20 08:36:11 +02:00
b12e898b11
Fixed selection
2017-04-19 16:21:02 +02:00
1ac36ab762
Accelerated selection
2017-04-19 15:31:12 +02:00
Emmanuel Giner
3e12b2f359
Handling of two different mo and ao integrals map
2017-04-17 12:41:00 +02:00
04e9918b90
Davidson ZMQ OK
2017-04-17 01:36:16 +02:00
Emmanuel Giner
bf2e02dc9d
beginning to clean erf integrals
2017-04-16 22:49:38 +02:00
Emmanuel Giner
1bb2d5ebcd
Trying to handle two sets of integrals
2017-04-15 19:15:10 +02:00
Emmanuel Giner
5da6b38206
Merge branch 'master' of https://github.com/eginer/quantum_package
2017-04-14 19:23:19 +02:00
Emmanuel Giner
63b59f7d30
med
2017-04-14 19:10:18 +02:00
Emmanuel Giner
59cb6c4402
added core integrals
2017-04-14 19:08:39 +02:00
7a09448f62
OpenMP davidson
2017-04-14 18:11:02 +02:00
Emmanuel Giner
1df5dced1e
KS LDA is okay
2017-04-14 17:33:35 +02:00
Emmanuel Giner
5b8175e818
DFT begins to work with lda
2017-04-14 12:50:27 +02:00
2e65943c0b
Bug corrected in selection tasks
2017-04-14 12:04:21 +02:00
Emmanuel Giner
226ca23af8
DFT integration works for non overlapping densities
2017-04-14 01:16:21 +02:00
6d30e194b8
working on davidson
2017-04-13 20:04:35 +02:00
Emmanuel Giner
b0a3c73b89
fixed the factor 2 in lebedev
2017-04-13 18:32:14 +02:00
Emmanuel Giner
03c50ebd2f
merged with toto
2017-04-13 16:27:08 +02:00
Emmanuel Giner
dab0f90731
beginning to debug dft
2017-04-13 14:55:10 +02:00
2d9b3573b1
Inactives deactivated in MRCC
2017-04-13 00:47:44 +02:00
e0183e998c
Fixed CASSD
2017-04-12 20:23:04 +02:00
11aeaa91c7
Removed integer*2
2017-04-12 19:50:56 +02:00
1d6593a288
pedantic changes
2017-04-12 19:29:21 +02:00
