LCPQ/quantum_package
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600 Commits 6 Branches 5 Tags 93 MiB
3badfe5a7f
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12 Commits

Author SHA1 Message Date
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
5962aff7ee mend 
Beter automisation for put_pseudo_in_ezfio.py
 2015-04-10 16:51:46 +02:00
Thomas Applencourt
409660b0c6 mend 
Beter automisation for put_pseudo_in_ezfio.py
 2015-04-10 16:20:28 +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