0fa413cc9c
Old version of dnrm2 moved out of lapack.f and replaced (in blas.f,
...
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).
...
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.
...
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
...
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.
...
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]
...
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]
...
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 ...
...
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.
...
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]
...
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]
...
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 ***
...
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
...
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.
...
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.
...
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
...
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.
...
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:
...
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.
...
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.
...
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
...
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.
...
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.
...
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
...
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
...
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".
...
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
...
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
99c0baf1f8
oops ...
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@835 c92efa57-630b-4861-b058-cf58834340f0
2004-04-29 10:08:27 +00:00
f4c0dbe91a
FIxed core correction bug introduced yesterday
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@834 c92efa57-630b-4861-b058-cf58834340f0
2004-04-29 09:43:05 +00:00
8a05898a05
NEB convergence: when the error on a image is less that 50% of the largest error, that image is "frozen".
...
This procedure (suggested by Tone) saves some scf cycles and gives further stability to the optimization procedure.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@833 c92efa57-630b-4861-b058-cf58834340f0
2004-04-29 09:26:46 +00:00
a6de70dfa6
*** empty log message ***
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@832 c92efa57-630b-4861-b058-cf58834340f0
2004-04-28 20:48:11 +00:00
1eec3b2f20
variable declaration
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@831 c92efa57-630b-4861-b058-cf58834340f0
2004-04-28 11:05:58 +00:00
e8458367ab
- bug fix, use of uninitialized variable
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@830 c92efa57-630b-4861-b058-cf58834340f0
2004-04-28 10:57:45 +00:00
46290cb862
Fixed a bug in the sequence of MPI calls.
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@829 c92efa57-630b-4861-b058-cf58834340f0
2004-04-28 10:31:29 +00:00
d69e112706
More PP cleanup
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@828 c92efa57-630b-4861-b058-cf58834340f0
2004-04-28 10:25:36 +00:00
8658b2589a
ntypx was no more defined
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@827 c92efa57-630b-4861-b058-cf58834340f0
2004-04-27 16:33:07 +00:00
466e07c632
Fixed some bugs in the NEB machinery. In particular the error was not properly computed so that
...
it was an overestimate of the real error. Some improvements in the output format of a NEB calculation.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@826 c92efa57-630b-4861-b058-cf58834340f0
2004-04-27 15:57:11 +00:00
c8c16f1995
...oops
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@825 c92efa57-630b-4861-b058-cf58834340f0
2004-04-27 15:42:14 +00:00
150ae509f3
more pseudopotential cleanup
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@824 c92efa57-630b-4861-b058-cf58834340f0
2004-04-27 13:44:55 +00:00
e14fed6180
bug fix with the use of clocks
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@823 c92efa57-630b-4861-b058-cf58834340f0
2004-04-27 08:43:02 +00:00
d11e803883
PP cleanup and merge: rucore => vloc_at
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@822 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:02:25 +00:00
bb7067b3bb
fix: DIRECT_IO_FACTOR properly set for linux / intel compiler
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@821 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 10:53:11 +00:00
b5c4f59ff0
added missing PP programs to "make links" [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@820 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 09:44:11 +00:00
d1f1b1b65c
*** empty log message ***
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@819 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 07:25:41 +00:00
6c76b02482
Pseudopotential cleanup: vnl => vloc_at
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 07:25:01 +00:00
717f22497f
Fixed the problem in find_alpha_and_beta().
...
Cleanup (in these two routines) of the references to the "fake part" of module basis:
"use basis" replaced by "use ions_base" for nat and similar variables.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@817 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 15:30:14 +00:00
c90e9062bd
more 0:ndm => 1:ndm
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 11:58:24 +00:00
d198ebad0c
ndm, mmaxx => ndmx ; 0:ndm => ndmx (starting from 0 no longer needed)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@815 c92efa57-630b-4861-b058-cf58834340f0
2004-04-23 17:10:44 +00:00
f7784bbfbf
added check for MKL 7.0 [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@814 c92efa57-630b-4861-b058-cf58834340f0
2004-04-23 15:54:00 +00:00
ef2937f3b0
Removed checks on sizes of types [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@813 c92efa57-630b-4861-b058-cf58834340f0
2004-04-22 16:04:35 +00:00
giannozz