madgal
7bcf0f1db6
Added/Updated files to save iterations
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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.
2017-06-21 15:51:01 -05:00
Thomas Applencourt
73de13320b
Merge pull request #201 from scemama/master
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DIIS in HF + Fixed FCI bugs (correlation_ratio)
2017-06-19 10:03:14 -05:00
22e08fa6d6
Fixed bug
2017-06-19 11:14:03 +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
1d1d680bdd
Update Travis
2017-06-16 18:28:05 +02:00
19fa7dc257
Update Travis to trusty
2017-06-16 18:07:27 +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
7a2acd04ea
Errors in QPtypes
2017-06-13 13:25:33 +02:00
e986a3cd44
Introduced mo_class in EZFIO
2017-06-13 12:20:55 +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
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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 )
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* 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 )
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* 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
4fe9c8d844
Fixed wrong assert
2017-05-31 17:50:59 +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
0d0cc77de1
XYZError
2017-05-30 23:27:25 +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
