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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-07 22:13:38 +01:00
Commit Graph

697 Commits

Author SHA1 Message Date
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
4699ad5822 Removed redundant files 2020-05-12 16:35:03 +02:00
e60d504478 Added missing atoms to ccECP basis 2020-05-11 11:26:42 +02:00
602e9e6fe7 Working on normf 2020-05-11 11:17:03 +02:00
579a52b504 Added hydrogen in ccECP 2020-05-11 10:21:01 +02:00
398b7a2d32 Add ccECP data 2020-05-07 01:16:13 +02:00
7aa00c1fc3 Changed ncsu in ccecp 2020-05-07 00:40:26 +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
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
1362042e23
Merge pull request #99 from QuantumPackage/cleaning_dft
Cleaning dft
2020-04-21 15:07:36 +02:00
Emmanuel Giner
bef6175ee4 minor modifs 2020-04-15 17:00:15 +02:00
Emmanuel Giner
d4f40a0b46
Merge pull request #101 from QuantumPackage/dev
Dev
2020-04-14 18:49:28 +02:00
Emmanuel Giner
e061ab18d9 added some functions in on_top_from_ueg.irp.f 2020-04-14 17:45:01 +02:00
b8a29beaf6 Fixed qp_reset #97 2020-04-14 15:18:10 +02:00
3ea456b20d Fixed #97 2020-04-14 15:09:34 +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
7239f5a5b8 Clean ZMQ termination 2020-04-06 00:37:52 +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
9c9b219aba
Merge pull request #98 from QuantumPackage/cleaning_dft
Cleaning dft
2020-04-02 16:17:27 +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
4fa1cdd4d2 Better regexp fon non-ascii files 2020-03-31 19:02:03 +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