Anthony Scemama scemama
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scemama renamed repository from qp2 to PTEROSOR/QuantumPackage 2020-12-02 13:22:23 +01:00
scemama pushed to master at PTEROSOR/QUESTDB 2020-11-29 23:14:50 +01:00
ff29dd0562 Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/QUESTDB
4abefd0ab6 Clean zip file
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scemama pushed to master at PTEROSOR/QUESTDB 2020-11-29 23:03:22 +01:00
447cca3771 Modifs Mimi (2)
scemama pushed to master at PTEROSOR/QUESTDB 2020-11-29 01:00:07 +01:00
d7cd8332a6 Modifs Mimi
scemama pushed to master at PTEROSOR/QUESTDB 2020-11-23 16:40:45 +01:00
12786a98f2 Typos
scemama pushed to master at PTEROSOR/QUESTDB 2020-11-23 16:08:23 +01:00
9701f96199 Typos
scemama pushed to master at PTEROSOR/QUESTDB 2020-11-23 15:03:06 +01:00
3188b404d1 iii -> ii
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2020-10-26 14:21:58 +01:00
cf7601575a Added CASSCF
9ee6182443 OpenMP in random svd
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2020-10-01 03:12:54 +02:00
16d5b14f36 Added svdwf module
04c75ab70c Fixed basis bug
101012938f Removed H matrix elements in champ
164bf79053 Fixed Python3
1568f6cd20 Python3
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scemama transferred repository scemama/DMP-PTEROSOR to PTEROSOR/DMP-PTEROSOR 2020-08-03 15:48:24 +02:00
scemama transferred repository scemama/quack to LCPQ/quack 2020-07-09 21:27:59 +02:00
scemama transferred repository scemama/eplf to LCPQ/eplf 2020-07-09 21:26:44 +02:00
scemama transferred repository scemama/Crystal-MET to LCPQ/Crystal-MET 2020-07-09 11:45:08 +02:00
scemama transferred repository scemama/dft_tools to LCPQ/dft_tools 2020-07-09 11:44:27 +02:00
scemama synced commits to master at LCPQ/quack from mirror 2020-07-09 10:56:40 +02:00
d1c24948dd correction of EA sign and added Fundamental Gap in the print
scemama synced commits to master at LCPQ/quack from mirror 2020-07-08 18:36:40 +02:00
b82cbc5c87 scan w
253058056b fix correlation individual energies
467fa5d08c fix correlation keywords
91a0120eee fix problem with individual energies
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scemama synced commits to master at LCPQ/quack from mirror 2020-07-07 01:46:40 +02:00
cd781a1e11 HF works
b70c4e1f7a more structure in the code
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scemama synced commits to master at LCPQ/quack from mirror 2020-07-06 17:36:40 +02:00
1e428400c4 scan w for cloclo
ec22768aa8 still cleaning up
2c2f02d701 clean up
b5f7e5e6c9 testing some modifications
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scemama synced commits to master at LCPQ/quack from mirror 2020-07-06 01:16:40 +02:00
372ccd2e4e still looking for some bug
scemama synced commits to master at LCPQ/quack from mirror 2020-07-04 16:36:40 +02:00
f3e7222e49 looking for a bug
22dda9af8b minor modifications
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