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TApplencourt-patch-1

biblio

bugfix

cleaning_dft

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csf

daily-test

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dev-stable

dev-stable-pt-charges

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features_casscf

features_kpts

features_periodic

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kgasperich-patch-1

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kpts-patch-1

macos

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trexio

v1j4y-patch-2

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2.0.0

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v0.0-kpts

v0.1-kpts

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v0.3-kpts

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v2.0.0-beta

v2.1.1

v2.2.2

9fbfc126ff

Update .travis.yml Thomas Applencourt 2020-05-28 17:38:19 -05:00
43fee2fd07

Update .travis.yml Thomas Applencourt 2020-05-28 17:32:13 -05:00
3b4dd359a1

Update .travis.yml Thomas Applencourt 2020-05-28 17:18:34 -05:00
8fdd44c6f0 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev Anthony Scemama 2020-05-29 00:11:16 +02:00
2208d58c58 Read only the n first atoms in xyz Anthony Scemama 2020-05-29 00:11:10 +02:00
4af5032528

Update .travis.yml Thomas Applencourt 2020-05-28 17:09:40 -05:00
6083e193ee

Update .travis.yml Thomas Applencourt 2020-05-28 17:06:27 -05:00
c4446e15f1

Update .travis.yml Thomas Applencourt 2020-05-28 17:05:10 -05:00
e749c2f4b1

Update .travis.yml Thomas Applencourt 2020-05-28 17:02:01 -05:00
ca7321fdc7 kpt_num interface and deinit map 2 Kevin Gasperich 2020-05-28 14:55:36 -05:00
1ecf741b17

always deinit mo map 2 Kevin Gasperich 2020-05-28 14:44:27 -05:00
9043ec7eae

add ocaml interface to nuclei/kpt_num Kevin Gasperich 2020-05-28 11:37:13 -05:00
169e19e46a Add state-averaged density Anthony Scemama 2020-05-28 18:05:17 +02:00
4ccb17a5dd Cleaned mo_get for multiple integrals Anthony Scemama 2020-05-28 11:57:12 +02:00
a4889b6821

Merge pull request #109 from kgasperich/features_kpts Kevin Gasperich 2020-05-26 16:25:37 -05:00
134de074f3 fixed types Kevin Gasperich 2020-05-26 15:33:42 -05:00
b6ebd8fd6d Revert travis compiling options Anthony Scemama 2020-05-26 21:30:38 +02:00
8f70c96fac

Merge pull request #108 from QuantumPackage/dev Emmanuel Giner 2020-05-26 16:38:49 +02:00
811cdf86a6 updated tests Anthony Scemama 2020-05-26 11:00:35 +02:00
f536aea568 updated tests Anthony Scemama 2020-05-26 09:52:06 +02:00
bdc065a68f Fixing tests Anthony Scemama 2020-05-26 02:52:10 +02:00
0054a66253 Travis compiling options without underflow Anthony Scemama 2020-05-26 00:27:09 +02:00
465737c85a DIIS stability Anthony Scemama 2020-05-25 23:34:51 +02:00
a460863632 DIIS stability Anthony Scemama 2020-05-25 23:32:23 +02:00
5803482a60 Fixed NaN in SCF Anthony Scemama 2020-05-25 23:27:38 +02:00
a90b446beb Fixed floating-point exceptions Anthony Scemama 2020-05-25 18:11:27 +02:00
75891f14b7 Linear dependencies cutoff Anthony Scemama 2020-05-25 11:31:28 +02:00
9c52a612dd Interatomic distance Anthony Scemama 2020-05-25 09:18:31 +02:00
512525508b Fixed division by zero in RSDFT Anthony Scemama 2020-05-20 11:45:41 +02:00
346ea702c4 minor modifs on basis correction Emmanuel Giner LCT 2020-05-19 11:46:29 +02:00
764aed423e Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev Anthony Scemama 2020-05-15 15:58:10 +02:00
d4bebb07bc Tuned selection Anthony Scemama 2020-05-15 15:57:34 +02:00
0776f88604 Put back psi_average_norm_contrib_sorted in selection, but with 1.d-20 Anthony Scemama 2020-05-15 15:26:15 +02:00
18d8d45cfc Match PT2 instead of rPT2 Anthony Scemama 2020-05-15 15:20:54 +02:00
b2cbebc71d Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev Anthony Scemama 2020-05-15 15:18:33 +02:00
c614cb3922 Fixed conversion Anthony Scemama 2020-05-15 15:03:06 +02:00
ceeef553b1 Increased size of strings Anthony Scemama 2020-05-15 14:53:55 +02:00
f07c2fad45 Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev Anthony Scemama 2020-05-15 14:06:38 +02:00
51fda32648

Merge pull request #107 from QuantumPackage/cleaning_dft Anthony Scemama 2020-05-15 11:15:40 +02:00
5f8ed5cadb fixed incorrect index Kevin Gasperich 2020-05-14 14:22:34 -05:00
eb5cb4a322

Update EZFIO.cfg Kevin Gasperich 2020-05-14 13:15:33 -05:00
051875a148 Add cc-pv5z ECP BFD Anthony Scemama 2020-05-14 11:34:58 +02:00
eab285c4e1

Merge pull request #105 from kgasperich/features_kpts Kevin Gasperich 2020-05-13 10:58:24 -05:00
4618e48d3a add random imaginary part for complex davidson guess Kevin Gasperich 2020-05-13 10:57:09 -05:00
83c1e06f59

Merge pull request #104 from kgasperich/features_kpts Kevin Gasperich 2020-05-13 10:55:31 -05:00
655af00b9c fixed problem in davidson Kevin Gasperich 2020-05-13 10:52:57 -05:00
eb91084ee9 Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev Anthony Scemama 2020-05-13 11:48:20 +02:00
329bcf805b Fixed schwartz screening when integrals are read Michel Caffarel 2020-05-12 22:46:39 +02:00
a62456b238 Avoid to provide ao basis when reading integrals Michel Caffarel 2020-05-12 21:57:05 +02:00
91bcfed673 Fixed compile error in previous commit Anthony Scemama 2020-05-12 19:10:12 +02:00
08089a4dad Introduced screening.irp.f Anthony Scemama 2020-05-12 18:48:51 +02:00
4699ad5822 Removed redundant files Anthony Scemama 2020-05-12 16:35:03 +02:00
faaddd438a

Merge pull request #103 from kgasperich/features_kpts Kevin Gasperich 2020-05-11 16:01:03 -05:00
11ad53d1b0 put complex mo coef back into converter Kevin Gasperich 2020-05-11 15:59:27 -05:00
e864eb1cf3 added the possibility to use no_vvvv integrals from EZFIO Emmanuel Giner 2020-05-11 16:04:16 +02:00
e60d504478 Added missing atoms to ccECP basis Anthony Scemama 2020-05-11 11:26:42 +02:00
602e9e6fe7 Working on normf Anthony Scemama 2020-05-11 11:17:03 +02:00
579a52b504 Added hydrogen in ccECP Anthony Scemama 2020-05-11 10:21:01 +02:00
d58bf16961 twist units in nexus script Kevin Gasperich 2020-05-08 16:49:04 -05:00
3e8404901c

Merge pull request #1 from QuantumPackage/features_kpts Kevin Gasperich 2020-05-07 17:32:21 -05:00
6c64747bcb fixed attributes Kevin Gasperich 2020-05-07 17:30:53 -05:00
95294eaf14 minor fixes in davidson Kevin Gasperich 2020-05-07 17:29:16 -05:00
c120ccf523 more error checking Kevin Gasperich 2020-05-07 17:27:32 -05:00
e2802ea5b9 separate allocation calls for debugging Kevin Gasperich 2020-05-07 17:25:08 -05:00
398b7a2d32 Add ccECP data Anthony Scemama 2020-05-07 01:16:13 +02:00
7aa00c1fc3 Changed ncsu in ccecp Anthony Scemama 2020-05-07 00:40:26 +02:00
61df4e01df added shank Emmanuel Giner 2020-04-30 19:35:21 +02:00
b0823fe003 added shank Emmanuel Giner 2020-04-30 19:14:50 +02:00
9737de21b7 removed spurious dependency Emmanuel Giner 2020-04-29 15:11:48 +02:00
2047abcdb0 modifs Emmanuel Giner 2020-04-29 14:48:28 +02:00
ef9e61bd24 Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev Anthony Scemama 2020-04-28 15:49:18 +02:00
4e199be01a minor converter cleanup Kevin Gasperich 2020-04-27 14:44:38 -05:00
3baf71974d separate d1 kpts Kevin Gasperich 2020-04-27 14:32:40 -05:00
92ad3766eb added two_body_dens_rout.irp.f Emmanuel Giner 2020-04-27 11:31:24 +02:00
735e4d591b testing get_d1 Kevin Gasperich 2020-04-24 12:18:40 -05:00
59b05ff39d Merge remote-tracking branch 'origin/cleaning_dft' into dev Anthony Scemama 2020-04-24 17:48:24 +02:00
882dd0f2b1 selection d1 simplification Kevin Gasperich 2020-04-24 09:52:28 -05:00
8479bed7a5 working on molecule converter Kevin Gasperich 2020-04-24 09:48:19 -05:00
47c1bec1d8 removed comments for pseudo Emmanuel Giner 2020-04-24 16:32:29 +02:00
32030bc9c6 added doc for prim_in_r Emmanuel Giner 2020-04-24 16:14:59 +02:00
792c685df3 added prim_in_r Emmanuel Giner 2020-04-24 16:12:25 +02:00
4df9ebf4e0 moved pseudo from h_core to v_e_n in order to make it clean for DFT Emmanuel Giner 2020-04-24 16:11:11 +02:00
f182626685 Fixed Forcing kill message Anthony Scemama 2020-04-23 23:18:12 +02:00
88031a9968 minor modifs for small ot Emmanuel Giner 2020-04-23 12:42:06 +02:00
4c3722f0e6 Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft Emmanuel Giner 2020-04-23 11:13:16 +02:00
20a66a79b5 added function to compute mu(r) for a cas wave function in a given point in space Emmanuel Giner 2020-04-23 11:13:05 +02:00
ddb8f64829 Merge lpqlx139:qp2 into dev Anthony Scemama 2020-04-22 01:58:17 +02:00
cbaeecb11f Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev Anthony Scemama 2020-04-22 01:57:11 +02:00
f382a275a7 Improved selection dynamic weights Anthony Scemama 2020-04-22 01:56:00 +02:00
27369e5df8 Commented ZMH_HWM Anthony Scemama 2020-04-21 23:30:37 +02:00
ee85889a80 minor modifs Emmanuel Giner LCT 2020-04-21 15:08:10 +02:00
1362042e23

Merge pull request #99 from QuantumPackage/cleaning_dft Anthony Scemama 2020-04-21 15:07:36 +02:00
b1673f66a8 istep in davidson_parallel Anthony Scemama 2020-04-21 01:02:48 +02:00
12e9c88d71 fixed array size v0.10-kpts Kevin Gasperich 2020-04-16 09:06:29 -05:00
bef6175ee4 minor modifs Emmanuel Giner 2020-04-15 17:00:15 +02:00
d4f40a0b46

Merge pull request #101 from QuantumPackage/dev Emmanuel Giner 2020-04-14 18:49:28 +02:00
e061ab18d9 added some functions in on_top_from_ueg.irp.f Emmanuel Giner 2020-04-14 17:45:01 +02:00
b8a29beaf6 Fixed qp_reset #97 Anthony Scemama 2020-04-14 15:18:10 +02:00
3ea456b20d Fixed #97 Anthony Scemama 2020-04-14 15:09:34 +02:00
29752ccb60 ban excitations that don't conserve momentum v0.9-kpts Kevin Gasperich 2020-04-13 14:23:12 -05:00