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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-19 01:03:25 +02:00
Commit Graph

1434 Commits

Author SHA1 Message Date
1910bc6fff Instructions
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2022-11-07 18:14:38 +01:00
91d97e3f57 Added instal instruction and etc file 2022-11-07 17:17:30 +01:00
6d2f444536 Merge branch 'dev' into guix 2022-11-01 17:04:31 +01:00
a1bf11620d
Merge pull request #187 from v1j4y/csf_verified
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CSF-CIPSI with native Sigma-Vector in CFG basis
2022-11-01 17:03:15 +01:00
8a5f3011d8 Added configure for guix environment 2022-11-01 14:34:08 +01:00
0f6df0937e Merge branch 'dev' into guix 2022-11-01 14:29:32 +01:00
7ac20eb88c Merge branch 'master' into dev 2022-11-01 14:26:41 +01:00
d387ee549a Fix compilation with gfortran
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2022-11-01 10:21:36 +01:00
5f2697940f Use dynamic ZMQ libs 2022-10-31 18:55:55 +01:00
2234050bf7 Cleaning OCaml
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2022-10-17 14:00:29 +02:00
34f996064e Doc in qp_set_frozen_core
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2022-09-26 18:42:06 +02:00
v1j4y
7618a9202b All tests are passing for N_Int == 1. 2022-09-15 21:41:10 +02:00
v1j4y
94253c2d36 Merge branch 'csf_verified' of ssh://github.com/v1j4y/qp2 into csf_verified 2022-09-15 19:18:28 +02:00
v1j4y
409aa82373 Doublet also works. Running tests. 2022-09-15 19:18:13 +02:00
14211f5c53 Merge branch 'master' into dev 2022-09-15 18:12:42 +02:00
71693637b6 Fix normalization in qp_edit
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2022-09-15 18:12:27 +02:00
1727f547f7 Fix normalization in qp_edit 2022-09-15 18:12:06 +02:00
4ebe39aaa5
Merge branch 'dev' into csf_verified 2022-09-15 11:06:02 +02:00
v1j4y
4583fa80b0 Fixed bug in AIJ container initialization for doublet. 2022-09-14 23:26:48 +02:00
d4dc02363e Introducing slowly shells in basis 2022-09-14 18:25:11 +02:00
v1j4y
85db84df23 Triplet seems to be working. Doublet needs work. 2022-09-14 15:07:34 +02:00
da9b7fb8ca Merge branch 'master' into dev
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2022-08-29 15:46:07 +02:00
c8109a1f51 Fixing tests
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2022-08-29 15:45:09 +02:00
8dc2e3f5ff Fixing tests 2022-08-29 15:34:48 +02:00
d7424f50df Fixing tests 2022-08-29 15:32:36 +02:00
058cf26ae4 Update test values 2022-08-29 15:31:05 +02:00
0a254628e5 Update test values 2022-08-29 15:31:05 +02:00
121799148f Fixed Dsyev failed with CSF 2022-08-29 15:21:10 +02:00
c7f3d2674b Fix basis set 2022-08-01 08:44:07 +02:00
v1j4y
bda97b39d6 Working on LAPACK gramSchmidt. Not working with naive dgeqrf. 2022-07-09 09:00:29 +02:00
c429ed483a
Discussion list QP
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2022-07-04 15:20:15 +02:00
069d673e0a Merge branch 'master' into dev
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2022-07-01 11:01:10 +02:00
d2c40fc1cb Update test values 2022-07-01 11:00:04 +02:00
a6ffaa7da1 Update test values 2022-07-01 11:00:04 +02:00
099a11f2e8 Merge branch 'master' into dev 2022-07-01 10:58:45 +02:00
0e6ebdc5a2 Better handling of normf=1
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2022-06-29 15:43:35 +02:00
b1c91c205b Better handling of normf=1 2022-06-29 15:38:03 +02:00
f629fc993e Fix normf=1 problem with gamess conversion 2022-06-29 15:25:19 +02:00
0407def678 dummy args in ocaml 2022-06-22 23:19:18 +02:00
v1j4y
0394865bf6 Added timings. 2022-06-21 11:36:43 +02:00
v1j4y
2e9f539827 Fixed some bugs for S>0. 2022-06-20 19:55:44 +02:00
v1j4y
350067b5b3 S>0 runs. Need to check energy. 2022-06-18 17:31:44 +02:00
f1a9a22399 Improved truncate_wf 2022-06-18 15:54:59 +02:00
v1j4y
e27a2f4f18 Working on S > 0. 2022-06-18 12:24:30 +02:00
a0949cba45 Better error handling on ocaml
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2022-06-18 12:09:38 +02:00
v1j4y
bb901fcada Cleaning. 2022-06-17 22:44:34 +02:00
v1j4y
651b99b431 Removed debug allocate. 2022-06-17 22:43:16 +02:00
v1j4y
72a762c8e3 Frozen core is working !. Some cleaning in sigma-vector. 2022-06-17 22:41:20 +02:00
v1j4y
92be856e50 Frozen core is working. 2022-06-17 22:05:54 +02:00
v1j4y
a6859c072b Working on frozen core for CFG-CI. 2022-06-17 11:05:27 +02:00