ebb6d07d17
more noncolinear merge
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@885 c92efa57-630b-4861-b058-cf58834340f0
2004-05-13 20:50:14 +00:00
b38d64ac77
keyword "revPBE" recognized by which_dft
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Beware: potential for trouble with PBE and the like...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@884 c92efa57-630b-4861-b058-cf58834340f0
2004-05-13 16:56:52 +00:00
a6171fc122
Some clean-up in the NEB machinery.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@883 c92efa57-630b-4861-b058-cf58834340f0
2004-05-13 13:46:19 +00:00
51cd262cfd
workarounds for ifort and g95 compiler bugs [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@882 c92efa57-630b-4861-b058-cf58834340f0
2004-05-13 13:13:50 +00:00
a67b37ffaa
Calculation of E local not correct in pw2casino (noticed by Dario)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@881 c92efa57-630b-4861-b058-cf58834340f0
2004-05-13 10:04:25 +00:00
cb5092bad8
Fixed a severe bug in the mixing of spin polarized systems with the local-TF screening (highlighted by SdG). The bug is also present in the web version.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@880 c92efa57-630b-4861-b058-cf58834340f0
2004-05-13 09:41:53 +00:00
54d77d1e79
now should work also if compilers have nonstandard names (on Linux)
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[Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@879 c92efa57-630b-4861-b058-cf58834340f0
2004-05-12 14:21:25 +00:00
2da5c01765
becp = <beta|psi> allocated only when needed (except in phonon where it is
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still allocated at the beginning) - misc cleanup
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@878 c92efa57-630b-4861-b058-cf58834340f0
2004-05-11 21:08:21 +00:00
097c76c675
Makefile and doc update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@877 c92efa57-630b-4861-b058-cf58834340f0
2004-05-11 08:46:53 +00:00
1ab31b8fdc
Yet another version of the DIIS algorithm (it substitutes the previous one). This version is slower (but not dramatically) than davidson for small systems, faster for large systems (the cross-over is around 300 bands), but there is space for further improvements. A gamma-point version is also implemented (previously missing). An "holes-sniffer" is implemented to prevent holes in the eigenvalues spectrum.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@876 c92efa57-630b-4861-b058-cf58834340f0
2004-05-11 08:11:52 +00:00
37f5d7b335
Added a cut-off on zeta ( ( -1.0 - 1.D-6 ) < zeta < ( 1.0 - 1.D-6 ) ) to prevent the divergences of the correlation part of the PBE potential.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@875 c92efa57-630b-4861-b058-cf58834340f0
2004-05-10 16:13:13 +00:00
a418503761
fixed problem with pgi [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@874 c92efa57-630b-4861-b058-cf58834340f0
2004-05-10 16:00:30 +00:00
dfea605a3b
Added check (tetrahedra not allowed)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@873 c92efa57-630b-4861-b058-cf58834340f0
2004-05-10 14:16:22 +00:00
b6ed50ca2e
last lost commit fixed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@872 c92efa57-630b-4861-b058-cf58834340f0
2004-05-10 13:36:45 +00:00
d172d67d44
Again a fix for the bug in local-TF screening (lost in the last commit).
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@871 c92efa57-630b-4861-b058-cf58834340f0
2004-05-10 13:18:34 +00:00
c9784910cb
The variable lspinorb has been deleted from input.f90. Please make cvs co
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before commit.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@870 c92efa57-630b-4861-b058-cf58834340f0
2004-05-10 10:37:31 +00:00
50534de978
More non-collinear cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@869 c92efa57-630b-4861-b058-cf58834340f0
2004-05-09 20:20:00 +00:00
b269f4854d
Cleanup of duplicated or unimplemented routines in PWNC/
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@868 c92efa57-630b-4861-b058-cf58834340f0
2004-05-09 17:05:02 +00:00
68b075c1ae
Cleanup: pwcom no longer used in PP/
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qgm is now a local variable as it should be
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@867 c92efa57-630b-4861-b058-cf58834340f0
2004-05-08 10:24:24 +00:00
a1c7155180
restart.o was loaded twice
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@866 c92efa57-630b-4861-b058-cf58834340f0
2004-05-07 17:42:58 +00:00
b90bb38b9b
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@865 c92efa57-630b-4861-b058-cf58834340f0
2004-05-07 17:33:12 +00:00
db23f632d6
the new punch routine, which writes on the .save file (instead of .pun),
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is now the default. Moreover, if the wf_collect flag (in the control namelist)
is true, it collects all wave functions and store them in the same file.
The phonon and postprocessing codes can handle this new .save file.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@864 c92efa57-630b-4861-b058-cf58834340f0
2004-05-07 17:21:24 +00:00
9a81ea6915
Bad format, doc update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@863 c92efa57-630b-4861-b058-cf58834340f0
2004-05-07 16:47:13 +00:00
0fa413cc9c
Old version of dnrm2 moved out of lapack.f and replaced (in blas.f,
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where it belongs) with a version that does not contain ASSIGN
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@862 c92efa57-630b-4861-b058-cf58834340f0
2004-05-07 16:45:52 +00:00
443c32b06b
Fixed a very insidious bug in the local-TF screening (already present in version 1.2.0).
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@861 c92efa57-630b-4861-b058-cf58834340f0
2004-05-07 16:15:56 +00:00
7841e1f964
Variable nimage was not initialized.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@860 c92efa57-630b-4861-b058-cf58834340f0
2004-05-07 15:48:50 +00:00
eb22926786
added support for g95
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several small fixes to get it to compile [Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@859 c92efa57-630b-4861-b058-cf58834340f0
2004-05-06 13:06:16 +00:00
9fcf9c7a69
startingwfc should be atomic in a nscf calculation.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@858 c92efa57-630b-4861-b058-cf58834340f0
2004-05-06 12:42:45 +00:00
ceeb2a78d0
another small fix [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@857 c92efa57-630b-4861-b058-cf58834340f0
2004-05-06 11:18:09 +00:00
ed71e7ff5d
small fix on some formats (1x in place of x) [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@856 c92efa57-630b-4861-b058-cf58834340f0
2004-05-06 11:00:16 +00:00
631753cfaa
oops ...
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@855 c92efa57-630b-4861-b058-cf58834340f0
2004-05-05 12:32:18 +00:00
c0610fcce7
Variable reset_vel was not declared in input_parameters.
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Some cleanup of the neb-driver for all the codes.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@854 c92efa57-630b-4861-b058-cf58834340f0
2004-05-05 12:22:19 +00:00
2dbd813fea
applied workaround for ifort internal compiler error [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@853 c92efa57-630b-4861-b058-cf58834340f0
2004-05-05 09:34:09 +00:00
d3e418a684
fixed --disable-parallel [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@852 c92efa57-630b-4861-b058-cf58834340f0
2004-05-04 16:18:42 +00:00
cc09da3f25
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@851 c92efa57-630b-4861-b058-cf58834340f0
2004-05-04 11:05:45 +00:00
9b5f80792d
cpmdtoupf bug fixed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@850 c92efa57-630b-4861-b058-cf58834340f0
2004-05-04 09:39:48 +00:00
11c8bd5947
Missing changes added.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@849 c92efa57-630b-4861-b058-cf58834340f0
2004-05-03 14:23:10 +00:00
c11e17e4ed
Fixed an error in my last commit.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@848 c92efa57-630b-4861-b058-cf58834340f0
2004-05-03 11:14:22 +00:00
e4c70c0af2
NEB: 1) a backup copy of the restart file is written at each iteration on the scratch
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directory.
2) velocities can be reset (reset_vel keyword) when restarting from file.
Cleanup of bfgs stuff.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@847 c92efa57-630b-4861-b058-cf58834340f0
2004-05-03 08:48:48 +00:00
eb3d6473a2
Added licence to the new routines and other small changes.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@846 c92efa57-630b-4861-b058-cf58834340f0
2004-05-03 08:31:38 +00:00
958c86f3f7
Support for s.o.: changes to PW routines:
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init_us_1 : dvan coefficients are recalculated
qq_spinorb coefficients are defined
setup : added code to average a s.o. pseudopotential and use it as a
standard pseudopotential. (Still not working with US)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@845 c92efa57-630b-4861-b058-cf58834340f0
2004-05-03 08:08:59 +00:00
6ddc0cb531
Missing change.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@844 c92efa57-630b-4861-b058-cf58834340f0
2004-05-01 11:34:08 +00:00
ff207d8c52
Added two routines for s.o.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@843 c92efa57-630b-4861-b058-cf58834340f0
2004-04-30 14:58:05 +00:00
04fc1b9d21
DIRECT_IO_FACTOR for intel compiler reverted to 8, compiler option used
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instead. Lowdin charges are printed for each spin component (PG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@842 c92efa57-630b-4861-b058-cf58834340f0
2004-04-30 14:26:52 +00:00
40bbe919a3
Reading of a spin-orbit (UPF?) pseudopotential written by the atomic code.
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Added the variable lspinorb in input.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@841 c92efa57-630b-4861-b058-cf58834340f0
2004-04-30 13:16:03 +00:00
fbfa8e8d2e
Setting startingwfc="file" in the case of nscf calculations was a bad idea.
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I apologize.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@840 c92efa57-630b-4861-b058-cf58834340f0
2004-04-30 12:40:51 +00:00
aef6ec462c
Introduced variables for spin-orbit support. Changes on these
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routines are due to the fact that dvan becomes spin dependent and has
an additional index.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@839 c92efa57-630b-4861-b058-cf58834340f0
2004-04-30 08:51:31 +00:00
18d09b6ead
Again on the default value of starting***: in the case of a non scf calculation
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they are both set to "file".
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@838 c92efa57-630b-4861-b058-cf58834340f0
2004-04-30 07:05:31 +00:00
cf9d99457d
Fixed a bug concerning "make veryclean".
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@837 c92efa57-630b-4861-b058-cf58834340f0
2004-04-29 16:55:45 +00:00
25fdfd0919
Bug fix, reading card OCCUPATIONS
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@836 c92efa57-630b-4861-b058-cf58834340f0
2004-04-29 15:47:56 +00:00
giannozz