LCPQ/qp2
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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 12:03:30 +01:00
Code Releases Activity
2,420 Commits 30 Branches 18 Tags 80 MiB
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28 Commits

Author SHA1 Message Date
Abdallah Ammar
09cf7da815 Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable 2024-08-08 11:40:02 +02:00
Abdallah Ammar
84445aa591 Combine calculation of Left & RIGHT MOs in r 2024-08-08 11:39:42 +02:00
AbdAmmar
4744fc7360 openmp issue solved 2024-08-05 14:50:37 +02:00
Emmanuel Giner LCT
957dc8b502 removed prints in plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f
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2024-05-22 17:32:56 +02:00
eginer
a38bf00975 updated default keywords in tc_keywords and ao_twoe_e_ints 2024-05-08 17:26:48 +02:00
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b7787f5e6d trying to speed up the PT2 in TC by transposing the array of tc integrals 2024-05-07 19:43:05 +02:00
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17ae4d8fe2 added tc_progs 2024-05-07 18:27:09 +02:00
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366afb2933 compiling after some cleaning 2024-05-06 18:58:12 +02:00
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b749796d93 still not compiling 2024-05-06 18:33:29 +02:00
Abdallah Ammar
bd8d45b99b FIXED BUG IN OPTIM J_BH 2024-05-02 17:18:45 +02:00
Abdallah Ammar
d43d960b1a TC-SCF CLEANED 2024-05-01 23:10:18 +02:00
Abdallah Ammar
c50018e8bd TC SPRING CLEANING: BEGINNING 2024-05-01 20:25:01 +02:00
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f35bc23036 Begining to make some cleaning in TC 2024-04-25 19:48:17 +02:00
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a8de10987f added script_tc_jmu_h2o_gd_exc.sh 2024-03-15 17:10:22 +01:00
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88cf5d23f1 changed print_tc_wf
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2024-03-13 11:20:03 +01:00
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a56488e3a8 fci_tc_bi_ortho works for multi state ninja
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2024-03-12 18:23:09 +01:00
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a42c79ca34 The test works for fci_tc_bi but not for tc_bi_ortho 2024-03-12 17:09:58 +01:00
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6e35f8f8f8 fixed n_states > 1 for TC 2024-03-12 15:30:52 +01:00
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9175fb21c9 modifs in json and diagonalize_ci for fci tc bi 2024-03-12 14:05:38 +01:00
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2ea789bee9 removed STUPID stop in save_tc_natorb
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2024-03-08 17:25:48 +01:00
eginer
ee4074b3a9 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-03-05 17:45:16 +01:00
eginer
72daa98fa3 introduced TODO comments in TC 2024-03-05 17:24:29 +01:00
Abdallah Ammar
b0fdf35983 PROVIDING bug 2024-03-01 13:37:46 +01:00
Emmanuel Giner LCT
d35131967c Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-01-25 14:43:29 +01:00
AbdAmmar
8534b5c104 fixed bug for env_type = None 2024-01-17 19:23:24 +01:00
AbdAmmar
bab59335f3 debuging 1e-Jastrow 2024-01-17 06:11:06 +01:00
AbdAmmar
ef60141fbf new keywords for Jastrow 2024-01-15 12:02:38 +01:00
Anthony Scemama
b95c8142a5 Moved many modules in plugins/local for quicker installation 2023-11-07 10:27:34 +01:00