3ebf9c1831
Developments on the PH package routines to implement the calculation of phonon frequencies in the noncollinear magnetic case
2020-01-29 14:53:00 +01:00
52a67b19a5
1) Implementation of the PHonon+U code (A. Floris, S. de Gironcoli, E.K.U. Gross,
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I. Timrov, B. Himmetoglu, N. Marzari, M. Cococcioni). The code was ported
from QE 5.0.2 to the latest version of QE, by I. Timrov with the help of
A. Floris and M. Cococcioni. Many thanks for the discussions with P. Giannozzi,
P. Delugas, A. Dal Corso, M. Calandra, L. Paulatto about various issues
during the porting. Sorry if I forgot to mention someone.
2) Some small modifications in the HP code in order to be consistent
with the porting of PHonon+U and changes in LR_Modules.
2018-10-30 16:20:32 +01:00
68ee7b5e87
Rename module wavefunctions_module to wavefunctions
2018-07-12 16:11:48 +02:00
958eb04411
Removal of last reference to "igkq" in the phonon code
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12680 c92efa57-630b-4861-b058-cf58834340f0
2016-08-08 12:58:16 +00:00
9363f19ec5
Global variable "eprec" no longer useful, deleted
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12512 c92efa57-630b-4861-b058-cf58834340f0
2016-06-21 10:50:51 +00:00
0e6d449bea
Statically dimensioned vector "nbnd_occ" made dynamical.
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BEWARE: I think I have modified all codes that needed it, but please
1) verify that both allocation and deallocation are made in the proper place
2) update other codes not under svn that make usage of such variable
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12451 c92efa57-630b-4861-b058-cf58834340f0
2016-06-01 08:30:58 +00:00
f1be423d66
Moved the variables dpqq and dpqq_so from "phus" to "lrus".
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12175 c92efa57-630b-4861-b058-cf58834340f0
2016-02-28 13:04:42 +00:00
521686bbd6
becp1 variable moved form phus -> lrus
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addvscf.f90 moved in LR_Modules (done in previous commit)
updated dependencies and USE statements
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12046 c92efa57-630b-4861-b058-cf58834340f0
2016-01-22 01:50:14 +00:00
a29d278e13
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12043 c92efa57-630b-4861-b058-cf58834340f0
2016-01-21 00:57:35 +00:00
2d4e3fda5a
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
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dependencies updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12033 c92efa57-630b-4861-b058-cf58834340f0
2016-01-20 14:53:42 +00:00
6e2d87da8f
cg_ph renamed cg_lr and moved to LR_Modules/lrcom.f90
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12029 c92efa57-630b-4861-b058-cf58834340f0
2016-01-20 11:09:35 +00:00
57f4c6a4fa
ch_psi_all.f90 moved to LR_Modules,
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lgamma moved from control_ph -> control_lr
"make all" compiles w/o complaining
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12019 c92efa57-630b-4861-b058-cf58834340f0
2016-01-20 08:13:57 +00:00
449a7a6b05
A general cleanup of the files .xml written by ph.x. A first tentative to
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recover the el-ph calculation.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9858 c92efa57-630b-4861-b058-cf58834340f0
2013-01-24 17:59:05 +00:00
e962482f00
All the punch_plot_ph related stuff moved to punch_plot_ph
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8661 c92efa57-630b-4861-b058-cf58834340f0
2012-02-16 09:16:16 +00:00
2496b745bd
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8158 c92efa57-630b-4861-b058-cf58834340f0
2011-09-21 13:43:24 +00:00
andreaurru247