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Commit Graph

439 Commits

Author SHA1 Message Date
Emmanuel Giner
47528188b5 fixed floating point exception in AOs 2020-06-08 11:50:41 +02:00
Emmanuel Giner
48b0952b55 removed floating points exceptions in DFT 2020-06-06 18:07:26 +02:00
Emmanuel Giner
125294a05a
Merge pull request #112 from QuantumPackage/dev
Dev
2020-06-06 17:30:40 +02:00
ae01d339df Moved lin_dep_cutoff 2020-06-04 18:42:44 +02:00
169e19e46a Add state-averaged density 2020-05-28 18:05:17 +02:00
4ccb17a5dd Cleaned mo_get for multiple integrals 2020-05-28 11:57:12 +02:00
Emmanuel Giner
8f70c96fac
Merge pull request #108 from QuantumPackage/dev
Dev
2020-05-26 16:38:49 +02:00
811cdf86a6 updated tests 2020-05-26 11:00:35 +02:00
f536aea568 updated tests 2020-05-26 09:52:06 +02:00
bdc065a68f Fixing tests 2020-05-26 02:52:10 +02:00
465737c85a DIIS stability 2020-05-25 23:34:51 +02:00
a460863632 DIIS stability 2020-05-25 23:32:23 +02:00
5803482a60 Fixed NaN in SCF 2020-05-25 23:27:38 +02:00
a90b446beb Fixed floating-point exceptions 2020-05-25 19:22:10 +02:00
75891f14b7 Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
9c52a612dd Interatomic distance 2020-05-25 09:29:57 +02:00
512525508b Fixed division by zero in RSDFT 2020-05-20 11:45:41 +02:00
Emmanuel Giner LCT
346ea702c4 minor modifs on basis correction 2020-05-19 11:46:29 +02:00
d4bebb07bc Tuned selection 2020-05-15 15:57:34 +02:00
0776f88604 Put back psi_average_norm_contrib_sorted in selection, but with 1.d-20 2020-05-15 15:26:15 +02:00
18d8d45cfc Match PT2 instead of rPT2 2020-05-15 15:20:54 +02:00
c614cb3922 Fixed conversion 2020-05-15 15:12:39 +02:00
ceeef553b1 Increased size of strings 2020-05-15 14:53:55 +02:00
f07c2fad45 Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev 2020-05-15 14:06:38 +02:00
51fda32648
Merge pull request #107 from QuantumPackage/cleaning_dft
Cleaning dft
2020-05-15 11:15:40 +02:00
eb91084ee9 Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev 2020-05-13 11:48:20 +02:00
329bcf805b Fixed schwartz screening when integrals are read 2020-05-12 22:48:37 +02:00
a62456b238 Avoid to provide ao basis when reading integrals 2020-05-12 21:57:05 +02:00
91bcfed673 Fixed compile error in previous commit 2020-05-12 19:10:12 +02:00
08089a4dad Introduced screening.irp.f 2020-05-12 18:48:51 +02:00
Emmanuel Giner
e864eb1cf3 added the possibility to use no_vvvv integrals from EZFIO 2020-05-11 16:04:16 +02:00
602e9e6fe7 Working on normf 2020-05-11 11:17:03 +02:00
7aa00c1fc3 Changed ncsu in ccecp 2020-05-07 00:40:26 +02:00
Emmanuel Giner
61df4e01df added shank 2020-04-30 19:35:21 +02:00
Emmanuel Giner
b0823fe003 added shank 2020-04-30 19:14:50 +02:00
Emmanuel Giner
9737de21b7 removed spurious dependency 2020-04-29 15:11:48 +02:00
Emmanuel Giner
2047abcdb0 modifs 2020-04-29 14:48:28 +02:00
ef9e61bd24 Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev 2020-04-28 15:49:18 +02:00
Emmanuel Giner
92ad3766eb added two_body_dens_rout.irp.f 2020-04-27 11:31:24 +02:00
59b05ff39d Merge remote-tracking branch 'origin/cleaning_dft' into dev 2020-04-24 17:48:24 +02:00
Emmanuel Giner
47c1bec1d8 removed comments for pseudo 2020-04-24 16:32:29 +02:00
Emmanuel Giner
32030bc9c6 added doc for prim_in_r 2020-04-24 16:14:59 +02:00
Emmanuel Giner
792c685df3 added prim_in_r 2020-04-24 16:12:25 +02:00
Emmanuel Giner
4df9ebf4e0 moved pseudo from h_core to v_e_n in order to make it clean for DFT 2020-04-24 16:11:11 +02:00
f182626685 Fixed Forcing kill message 2020-04-23 23:18:12 +02:00
Emmanuel Giner
88031a9968 minor modifs for small ot 2020-04-23 12:42:06 +02:00
Emmanuel Giner
4c3722f0e6 Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft 2020-04-23 11:13:16 +02:00
Emmanuel Giner
20a66a79b5 added function to compute mu(r) for a cas wave function in a given point in space 2020-04-23 11:13:05 +02:00
ddb8f64829 Merge lpqlx139:qp2 into dev
Conflicts:
	src/zmq/utils.irp.f
2020-04-22 01:58:17 +02:00
cbaeecb11f Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev 2020-04-22 01:57:11 +02:00
f382a275a7 Improved selection dynamic weights 2020-04-22 01:56:00 +02:00
27369e5df8 Commented ZMH_HWM 2020-04-21 23:30:37 +02:00
Emmanuel Giner LCT
ee85889a80 minor modifs 2020-04-21 15:08:10 +02:00
b1673f66a8 istep in davidson_parallel 2020-04-21 01:03:57 +02:00
Emmanuel Giner
bef6175ee4 minor modifs 2020-04-15 17:00:15 +02:00
Emmanuel Giner
e061ab18d9 added some functions in on_top_from_ueg.irp.f 2020-04-14 17:45:01 +02:00
Emmanuel Giner
316bc009c1 renaming done for dft 2020-04-07 12:25:00 +02:00
Emmanuel Giner
1aab926b66 beginning to reorganise stuffs 2020-04-07 12:19:17 +02:00
Emmanuel Giner
87b4eab907 added cas_based_on_top 2020-04-07 11:42:29 +02:00
Emmanuel Giner
2fc294cd56 properly added basis_correction 2020-04-07 11:03:19 +02:00
Emmanuel Giner
51cf96a506 added mu_of_r 2020-04-07 11:01:24 +02:00
Emmanuel Giner
c4ded9dcfb added basis correction and test 2020-04-06 15:06:16 +02:00
Emmanuel Giner
659d095a56
Merge pull request #100 from QuantumPackage/dev
Dev
2020-04-06 00:52:26 +02:00
a0e55498da Fixed never stopping FCI 2020-04-06 00:03:59 +02:00
Emmanuel Giner LCT
6db77c320b parallel sections for dft_utils_in_r 2020-04-05 13:58:17 +02:00
Emmanuel Giner
408af98512 renaming in functionals/sr_pbe.irp.f 2020-04-02 16:24:33 +02:00
Emmanuel Giner
25102d79a3 fixed a bug in two_rdm, added the possibility to Write/Read the all_states active 2 rdm 2020-04-02 14:22:01 +02:00
Emmanuel Giner LCT
7ea6226a47 Merge branch 'dev' into cleaning_dft 2020-03-31 19:03:41 +02:00
Emmanuel Giner LCT
a659174451 cleaned some dirty non ascii character 2020-03-31 18:40:20 +02:00
Emmanuel Giner
b85f60627f cleaning in functionals 2020-03-31 14:25:01 +02:00
Emmanuel Giner
506f1cb094 modified pbe.irp.f 2020-03-31 14:13:49 +02:00
Emmanuel Giner
7bd7b6294c removed small bug 2020-03-30 19:30:29 +02:00
Emmanuel Giner
063720a6b7 Merge remote-tracking branch 'origin/dev' into cleaning_dft 2020-03-30 18:34:03 +02:00
Emmanuel Giner
f4fa819249 cleaning in dft 2020-03-30 17:40:24 +02:00
Emmanuel Giner
9d2d00f040 more cleaning in functionals 2020-03-30 16:00:50 +02:00
Emmanuel Giner
192854f771 minor cleaning in dft_utils_in_r 2020-03-27 18:06:31 +01:00
Emmanuel Giner
0a6ad5f6de removed stupid bug in src/dft_utils_one_e/utils.irp.f 2020-03-27 14:34:38 +01:00
Emmanuel Giner
f51aa26d2b Bug seems fixed in casscf ... ? 2020-03-25 16:13:26 +01:00
Emmanuel Giner
8f7e7ff264 bug in CASSCF 2020-03-25 16:01:20 +01:00
Emmanuel Giner
bd51efc011 added all_but_del_orb in a clean way 2020-03-24 12:01:21 +01:00
b4d6ffeffa en - ne 2020-03-24 09:32:16 +01:00
82e184c516 Rename e_n - n_e 2020-03-24 09:09:54 +01:00
Emmanuel Giner
50123076a0 cleaning and renamed a lot of stuffs in dft and density matrices 2020-03-23 01:19:30 +01:00
Emmanuel Giner
26474d9c46 cleaning in dft_utils_in_r 2020-03-22 21:59:21 +01:00
Emmanuel Giner
6d0bcd96ed removed some useless cas_dft_one_e_dm 2020-03-22 20:46:13 +01:00
Emmanuel Giner
d9bb07a2f2 renamed two rdm in casscf 2020-03-22 18:18:18 +01:00
Emmanuel Giner
2e90197987 renamed and documented properly all providers for two rdms 2020-03-22 18:09:04 +01:00
Emmanuel Giner
7f88580052 renamed files of routines in 2rdm 2020-03-22 17:23:21 +01:00
Emmanuel Giner
570a710de5 renamed two rdm 2020-03-22 17:21:49 +01:00
Emmanuel Giner
6b282c042c all 2rdm clean and work with openmp 2020-03-22 17:15:39 +01:00
Emmanuel Giner
d96108f772 openmp for multi state 2rdm work 2020-03-20 22:20:12 +01:00
Emmanuel Giner
d7b2714521 alpha beta 2rdm work for openmp 2020-03-20 20:32:16 +01:00
Emmanuel Giner
27ab9ed2d7 alpha alpha 2rdm work for openmp 2020-03-20 20:22:48 +01:00
Emmanuel Giner
068c3fa027 beginning to put openmp in all_states 2rdm 2020-03-20 14:36:52 +01:00
Emmanuel Giner
d04774c435 still cleaning in two_body_rdm 2020-03-20 14:30:46 +01:00
Emmanuel Giner
244831673d openmp version of state average dm work 2020-03-20 11:04:36 +01:00
Emmanuel Giner
cac0146fe9 orb range routines omp seem to work 2020-03-20 10:41:03 +01:00
Emmanuel Giner
c3f181c454 only active and full 2 rdms are ok 2020-03-19 15:57:49 +01:00
95bf96feb9 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2020-03-18 16:43:44 +01:00
646e49a818 Slowly merging periodic in dev 2020-03-18 16:35:41 +01:00