LCPQ/quantum_package
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2,782 Commits 6 Branches 5 Tags 93 MiB
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21 Commits

Author SHA1 Message Date
TApplencourt
6f0fb8dad0 Working with the new emsl 2016-01-15 10:26:42 +01:00
TApplencourt
1969a463fe Some modif for the interface with qmcpack 2016-01-14 15:18:31 +01:00
Anthony Scemama
d56c9dcb0f Option to add automatically dummy basis functions 2015-11-17 22:25:26 +01:00
Anthony Scemama
95cf564898 Lowercase in ocaml 2015-07-24 11:23:54 +02:00
Thomas Applencourt
ba06580028 Fix put_pseudo.py 2015-06-08 22:50:02 +02:00
Thomas Applencourt
e0f360084e QPACKAGE_ROOT => QP_ROOT =D 2015-06-08 14:49:10 +02:00
Anthony Scemama
e50e967018 Added Davidson in MRCC 2015-05-21 10:15:13 +02:00
Anthony Scemama
0c9d9b50dd Move do_pseudo 2015-05-11 15:50:39 +02:00
Thomas Applencourt
4a45182ff7 Put pseudo in pseudo and add suport for SIZE un ezfio.cfg 2015-05-11 14:40:55 +02:00
Thomas Applencourt
dc20ea7c07 ezfio.pseudo_intergrals => ezfio.pseudo_integrals 2015-05-04 20:26:15 +02:00
Thomas Applencourt
cdc9f46428 Suport pseudo in qp_create 2015-05-02 14:50:23 +02:00
Thomas Applencourt
3badfe5a7f Solve put_pseudo_in_ezfio when len(v_kl) is not equal for all the atom 2015-04-29 14:34:14 +02:00
Thomas Applencourt
1938425cfe Add a return condition for kmax=1, lmax=1 and v_kl=0.d0 in vpseudo 2015-04-28 18:12:16 +02:00
Thomas Applencourt
cda3a5ee9c Working ! 2015-04-21 17:43:03 +02:00
Thomas Applencourt
79ee1f5a08 Working for the LOCAL part of NaCl 2015-04-13 18:50:37 +02:00
Thomas Applencourt
268b252e11 Working for Li2 but with **WARNING** bad convergence in int_prod_bessel 2015-04-13 18:38:46 +02:00
Thomas Applencourt
25f3b2ee01 Working for Li2 but with **WARNING** bad convergence in int_prod_bessel 2015-04-13 15:04:27 +02:00
Thomas Applencourt
96fed344ef Beter automisation for put_pseudo_in_ezfio.py 2015-04-10 16:08:06 +02:00
Thomas Applencourt
0ebbe6f820 Working put_pseudo_in_ezfio 2015-04-10 14:43:03 +02:00
Thomas Applencourt
1cb79a58a4 Realy ugly (need to use create_ez and set alpha and beta), but working 2015-04-10 09:43:28 +02:00
Thomas Applencourt
37e049ea1a Add ezfio support 2015-04-03 18:44:08 +02:00