96cefd0402
Subspace size for Davidson diagonalization in phonon code reverted to 4:
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reduction to 2 requires more though and experiments. Two fixes to comments.
2019-08-09 08:44:38 +02:00
ebbb788aa8
No need to add a new variable "isolveph" containing information on the
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diagonalization for the phonon code: existing variable "isolve" does the job.
make.depend updated
2019-08-07 19:46:20 +02:00
2e5ab44581
make the isolveph argument of LR_Modules/setup_nscf.f90 non-optional
2019-08-07 11:43:49 +02:00
54e5239530
add the diagonalization option to ph.x: allows changing the diagonalization method in the non-scf calcs
2019-08-06 00:55:15 +02:00
0bc76d8100
Implementation of the new code hp.x to compute Hubbard U from DFPT.
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Iurii Timrov, Nicola Marzari, and Matteo Cococcioni,
Phys. Rev. B 98, 085127 (2018); arXiv:1805.01805
2018-08-29 14:54:42 +02:00
e498ee3f2c
check_para_diag is a function but was called as a subroutine in three cases.
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Noticed by Satomichi Nishihara. Minor cleanup. Should work exactly as before.
2018-04-10 16:15:15 +02:00
56892d0f7a
Cleanup of unused variables
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13268 c92efa57-630b-4861-b058-cf58834340f0
2017-01-23 15:46:28 +00:00
f86660892c
Some harmonization of old and new tetrahedra:
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- old routine computing dos, allocation and deallocation of "tetra" moved into
module ktetra; variables tetra and ntetra are used only inside the module
- added module variable nntetra containing number of neighboring points used
(20 for optimized tetrahedra, 4 otherwise)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13228 c92efa57-630b-4861-b058-cf58834340f0
2017-01-08 14:14:38 +00:00
435e3fae31
Optimized tetrahedra for DFPT, contributed by Mitsuaki Kawamura
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13210 c92efa57-630b-4861-b058-cf58834340f0
2016-12-23 12:49:16 +00:00
46bfd84dc4
fdef preprocessor macro refactoring (LR_Modules)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12971 c92efa57-630b-4861-b058-cf58834340f0
2016-09-17 14:36:58 +00:00
9426c337f1
Oops ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12895 c92efa57-630b-4861-b058-cf58834340f0
2016-08-31 18:30:15 +00:00
366e5102ef
file name made consistent with routine name
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12040 c92efa57-630b-4861-b058-cf58834340f0
2016-01-20 22:31:05 +00:00
Paolo Giannozzi