marsamos
e2a1cc42ec
erased Using CP part in main doc.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8109 c92efa57-630b-4861-b058-cf58834340f0
2011-08-25 13:58:11 +00:00
marsamos
0b4798f3cd
CPV Doc now in dir CPV/Doc
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8108 c92efa57-630b-4861-b058-cf58834340f0
2011-08-25 13:54:25 +00:00
marsamos
db2ca81972
CPV changed in dir structure. Working src, examples and tests
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8107 c92efa57-630b-4861-b058-cf58834340f0
2011-08-25 12:46:21 +00:00
calandra
21e6d74fa7
A mp_bcast was missing, it was giving problems in some case
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with openmpi + g95 in the multiprocessor case.
Fixed.
MCB
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8106 c92efa57-630b-4861-b058-cf58834340f0
2011-08-24 13:35:39 +00:00
calandra
dc14dada8d
Preliminary implementation of electron-phonon coupling
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using Wannier functions. Still experimental and not
completed.
MCB
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8105 c92efa57-630b-4861-b058-cf58834340f0
2011-08-24 08:49:19 +00:00
marsamos
b2587a6ecc
now new module/Doc/Makefile for INPUT_*.def
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extended to PWCOND
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8104 c92efa57-630b-4861-b058-cf58834340f0
2011-08-23 15:45:52 +00:00
marsamos
ee4f838c24
fixed error in INPUT_CP.def . Found
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sort of solution for modules INPUT*.def. Now
used in NEB/Doc and atomic/Doc
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8103 c92efa57-630b-4861-b058-cf58834340f0
2011-08-23 15:39:13 +00:00
marsamos
e83e04b859
recent changes in read_upf (if ierr=0, ierr=-1), were
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making import_upf crash for pseudo v1. Fixed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8101 c92efa57-630b-4861-b058-cf58834340f0
2011-08-23 10:37:07 +00:00
marsamos
c219f39ea2
atomic re-structured. Some fix on atomic/Doc Makefiles
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8100 c92efa57-630b-4861-b058-cf58834340f0
2011-08-23 09:39:15 +00:00
brandoncwood
b8a490d309
Corrected error in data extraction script for ESM example
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8099 c92efa57-630b-4861-b058-cf58834340f0
2011-08-23 05:47:59 +00:00
marsamos
8ff617c901
moved INPUT_PWCOND.def from doc-def to PWCOND/Doc
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no idea on how to generate human readable
doc.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8097 c92efa57-630b-4861-b058-cf58834340f0
2011-08-16 15:17:52 +00:00
marsamos
44e41e1374
neb example num_of_images 7
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8096 c92efa57-630b-4861-b058-cf58834340f0
2011-08-16 11:39:31 +00:00
marsamos
beb3244f38
example02 of PWCOND now only contains pwcond related things
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8095 c92efa57-630b-4861-b058-cf58834340f0
2011-08-16 11:25:43 +00:00
marsamos
7503f4d3df
example22 now only with pw and ph related things
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8094 c92efa57-630b-4861-b058-cf58834340f0
2011-08-16 11:25:09 +00:00
marsamos
ecca04136b
PWCOND new dir structure
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8093 c92efa57-630b-4861-b058-cf58834340f0
2011-08-16 11:08:13 +00:00
giannozz
8ee080a618
Same as before for variable "nofrac"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8092 c92efa57-630b-4861-b058-cf58834340f0
2011-08-16 08:55:40 +00:00
giannozz
efba1cfef3
Variables nosym and nosym_evc moved to the symetry module
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8091 c92efa57-630b-4861-b058-cf58834340f0
2011-08-16 08:37:26 +00:00
brandoncwood
9c8fb21d65
Parallel implementation of ESM
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8090 c92efa57-630b-4861-b058-cf58834340f0
2011-08-16 08:10:01 +00:00
giannozz
2a122491a1
Added yet another input option use_all_frac that removes the check on
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commensurability of fractional translations with FFT grid. It is not
the default because it would break the phonon and exx in some cases
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8089 c92efa57-630b-4861-b058-cf58834340f0
2011-08-15 14:30:00 +00:00
giannozz
2c1c3c2bfd
Minor symmetry cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8088 c92efa57-630b-4861-b058-cf58834340f0
2011-08-15 13:08:03 +00:00
giannozz
5aca42ec3f
Documentation for NEB moved to NEB/Doc. Not yet sure how to generate the
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human-readable files from *.def files, though.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8087 c92efa57-630b-4861-b058-cf58834340f0
2011-08-14 20:17:06 +00:00
degironc
5fcdfe429d
a few changes needed for the ACFDT code that should not interfere with any
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other section.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8086 c92efa57-630b-4861-b058-cf58834340f0
2011-08-14 17:18:41 +00:00
giannozz
e08463d6bc
Added automatic tests for neb; fixed some (but not all) obsolete statements in
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README
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8085 c92efa57-630b-4861-b058-cf58834340f0
2011-08-14 13:18:41 +00:00
giannozz
4d21126503
Removed tests for NEB from tests/
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8084 c92efa57-630b-4861-b058-cf58834340f0
2011-08-14 13:17:39 +00:00
ccavazzoni
fc10fec894
- cleanup and more interfaces for external subroutines
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8083 c92efa57-630b-4861-b058-cf58834340f0
2011-08-12 11:08:09 +00:00
marsamos
04d927ce4a
NEB doc cleaned!
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8082 c92efa57-630b-4861-b058-cf58834340f0
2011-08-12 10:26:18 +00:00
marsamos
51ca66547a
examples part of NEB user_guide cleaned
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8081 c92efa57-630b-4861-b058-cf58834340f0
2011-08-12 09:36:47 +00:00
marsamos
dc63a47cde
introduction and installation for NEB doc cleaned
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8080 c92efa57-630b-4861-b058-cf58834340f0
2011-08-12 09:25:12 +00:00
marsamos
3aa483d937
NEB part of main Quantum ESPRESSO user_guide erased
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8079 c92efa57-630b-4861-b058-cf58834340f0
2011-08-12 08:49:43 +00:00
marsamos
1278a44a26
NEB has new dir structure. Doc is not complete.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8078 c92efa57-630b-4861-b058-cf58834340f0
2011-08-12 08:29:45 +00:00
giannozz
8a537e1ef2
Fixed (once again) recently introduced bug in electric fields; removed two more
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inappropriate references to input_parameters (PLEASE DO NOT REINTRODUCE THEM);
threshold for symmetry determination of bravais lattice was very small (approx
8 digits), increased a bit to approx. 6 digits
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8077 c92efa57-630b-4861-b058-cf58834340f0
2011-08-11 19:35:50 +00:00
giannozz
0a30d23113
Merged a small part of the input reading between PW and CP. Beware unexpected
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side efects in parallel execution (ther shouldn't be an, though, since CP does
not work with images rigth now)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8076 c92efa57-630b-4861-b058-cf58834340f0
2011-08-11 14:59:43 +00:00
giannozz
29448d9abc
Minor correction
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8075 c92efa57-630b-4861-b058-cf58834340f0
2011-08-11 12:06:42 +00:00
giannozz
683ab3a5c1
Added test for bands + K_POINTS tpiba_b option - not yet completely functional
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8074 c92efa57-630b-4861-b058-cf58834340f0
2011-08-11 12:05:11 +00:00
giannozz
0d44f77aad
Fixed dimension "npk" removed from input_parameters
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8073 c92efa57-630b-4861-b058-cf58834340f0
2011-08-11 12:03:17 +00:00
giannozz
2b1c3a67cf
Variable cell_symmetry removed. There is still a problem with electric fields.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8072 c92efa57-630b-4861-b058-cf58834340f0
2011-08-11 07:06:07 +00:00
giannozz
77b61f6793
Phonon glitches after recent changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8071 c92efa57-630b-4861-b058-cf58834340f0
2011-08-10 20:32:55 +00:00
giannozz
fffea172fa
A few tests and examples updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8070 c92efa57-630b-4861-b058-cf58834340f0
2011-08-10 20:29:42 +00:00
giannozz
5d8e3e5815
Yet another occurrence of removed subroutines fuxed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8069 c92efa57-630b-4861-b058-cf58834340f0
2011-08-10 08:02:58 +00:00
giannozz
85dabfd46c
Fixed compilation problem in read_file (sorry). The solution isn't completely
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satifactory, though. Routines cubicsym and hexsym merged into a single reoutine
set_sym_bl replacing the current one: there is no need to specify whether the
lattice is "cubic" or "hexagonal". Input variable symm_type will disappear (as)
soon (as I am sure that everything works)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8068 c92efa57-630b-4861-b058-cf58834340f0
2011-08-10 07:18:29 +00:00
marsamos
8bddb2b7fa
modif examples in XSpectra according to the new structure
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8067 c92efa57-630b-4861-b058-cf58834340f0
2011-08-09 14:04:56 +00:00
marsamos
52ee71a969
forgot to clean environment_variables and EXX_example/run_example
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before general commit
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8066 c92efa57-630b-4861-b058-cf58834340f0
2011-08-09 13:22:46 +00:00
marsamos
0a489bacb1
XSpectra re-organized. Fix compilation problems with pw/read_file
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and the new pseudo_read_mod
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8065 c92efa57-630b-4861-b058-cf58834340f0
2011-08-09 13:09:50 +00:00
marsamos
36a8527ccd
small fix on TDDFPT main Makefile $@ instead of TLDEPS=all
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8064 c92efa57-630b-4861-b058-cf58834340f0
2011-08-09 12:28:51 +00:00
giannozz
884eb9dc05
Generation of crystal structure merged between CP and PW. Not sure it works
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in all combinations of possible cases. At least, it doesn't seem to be more
wrong than before. An undocumented option in CELL_PARAMETERS has been
documented, its behavior aligned with the expected behavior based on previous
documentation.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8063 c92efa57-630b-4861-b058-cf58834340f0
2011-08-08 15:44:00 +00:00
marsamos
efdb0bd7c1
exx_divergence rationalized and prepared for erf_scrlen
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8062 c92efa57-630b-4861-b058-cf58834340f0
2011-08-08 14:37:48 +00:00
sbinnie
fda52ef8ce
Bugfix casino2upf.x. FOr somereason the combination of Portland Group compiliers and iotk didn't like writing UPF files to stdout. Behaviour of casino2upf modified so that now the output is written to a filename specified in the input. If no filename is specified this defaults to out.UPF.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8061 c92efa57-630b-4861-b058-cf58834340f0
2011-08-08 12:45:46 +00:00
giannozz
84b3694fdf
Printout and check while reading pseudppotentials in CP re-instated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8060 c92efa57-630b-4861-b058-cf58834340f0
2011-08-08 08:44:31 +00:00
dalcorso
3bcf4af562
Problem fix: on some machines augfun was not exactly zero outside the PAW
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spheres due to numerical errors.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8059 c92efa57-630b-4861-b058-cf58834340f0
2011-08-08 07:22:45 +00:00
ccavazzoni
c342eb54fd
maybe okvan = true when nvb > 0 and not nvb > 1
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8058 c92efa57-630b-4861-b058-cf58834340f0
2011-08-07 22:36:45 +00:00