bfb1867161
MInor cleanup of unused variables
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8123 c92efa57-630b-4861-b058-cf58834340f0
2011-08-30 20:27:57 +00:00
6a6b47f65a
Added check for unimplemented case hybrid + noncolinear
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8122 c92efa57-630b-4861-b058-cf58834340f0
2011-08-30 15:53:33 +00:00
d7f5597226
Fixed recently added problem with K_POINTS crystal; added test for this case
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8121 c92efa57-630b-4861-b058-cf58834340f0
2011-08-29 16:43:12 +00:00
1e2dde0f84
Nonstandard syntax fixed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8120 c92efa57-630b-4861-b058-cf58834340f0
2011-08-29 14:06:12 +00:00
2cd134ba07
When restarting an EXX calculation the code did not keep track of whether the EXX operator was being applied or not.
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Hence on restart both the LDA exchange and EXX operators were applied. The status of the EXX operator is now writen to data-file.xml and restart handeled properly. Thanks to SdG.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8118 c92efa57-630b-4861-b058-cf58834340f0
2011-08-29 10:27:21 +00:00
6f5af3560b
Bug fix: input lines longer than 80 characters were not treated correctly
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with some compilers.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8117 c92efa57-630b-4861-b058-cf58834340f0
2011-08-28 11:29:15 +00:00
b6ff6e85e9
Missing bcast of one variable.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8115 c92efa57-630b-4861-b058-cf58834340f0
2011-08-26 13:16:10 +00:00
f4fc532426
changed Makefiles for dir that depends on PH
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8114 c92efa57-630b-4861-b058-cf58834340f0
2011-08-26 09:57:08 +00:00
0a37b56e2b
PH/src compiling
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8113 c92efa57-630b-4861-b058-cf58834340f0
2011-08-25 15:39:20 +00:00
f30673ef87
clean symlink in main bin dir for CPV exe
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8111 c92efa57-630b-4861-b058-cf58834340f0
2011-08-25 15:24:01 +00:00
cab402bb6b
changed cp with all in main Makefile
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8110 c92efa57-630b-4861-b058-cf58834340f0
2011-08-25 14:13:34 +00:00
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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