449db69f4f
Updated reference output with changes due to the change of the
...
orthogonalization of the wavefunctions.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@907 c92efa57-630b-4861-b058-cf58834340f0
2004-05-21 16:39:55 +00:00
a75c83beb2
Merged noncolinear and colinear symmetries (routines sgama, irrek).
...
Variable degspin removed, constant degspin=2 left.
Please check for unintended effects!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@906 c92efa57-630b-4861-b058-cf58834340f0
2004-05-21 16:19:20 +00:00
12079048da
A new check has been added in move_ions in the case of BFGS+LSDA: if when the convergence is achieved the absolute magnetization (computed in electrons and now saved in the module lsda_mod) is less than 1.D-8 a new scf cycle is performed starting from atomic potential and wcfs and the BFGS convergence is checked again. To be tested.
...
Removed some unused variables from pwscf.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@905 c92efa57-630b-4861-b058-cf58834340f0
2004-05-21 11:15:39 +00:00
dd16826fcb
Again a couple of errors highlighted by Tone in the format of the NEB restart file (file prefix.neb) at lines 369 and 377.
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@904 c92efa57-630b-4861-b058-cf58834340f0
2004-05-21 08:09:41 +00:00
8ce1934a10
Fixed an error highlighted by Tone in the format of the NEB restart file (file prefix.neb): ELSATIC vs ELASTIC
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@903 c92efa57-630b-4861-b058-cf58834340f0
2004-05-20 15:00:16 +00:00
1ec488e8f9
Tests and documentation for atomic code added
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@902 c92efa57-630b-4861-b058-cf58834340f0
2004-05-20 13:25:37 +00:00
386e688411
sorry...
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@901 c92efa57-630b-4861-b058-cf58834340f0
2004-05-20 09:21:58 +00:00
5563bfdc66
Functions "capital" and "matches" taken out of module "parser"
...
and added to flib; duplicated routines removed. Manual update.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@900 c92efa57-630b-4861-b058-cf58834340f0
2004-05-19 16:56:56 +00:00
c130600692
update lapack with routines needed by the atomic code and its dependencies:
...
dgesv.f dgetrs.f dptsv.f dpttrf.f dpttrs.f dptts2.f
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@899 c92efa57-630b-4861-b058-cf58834340f0
2004-05-19 15:08:48 +00:00
43f7dade64
set value of gamma_only=lgamma after read_restart_header
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@898 c92efa57-630b-4861-b058-cf58834340f0
2004-05-18 16:32:51 +00:00
869e3f87ac
*** empty log message ***
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@897 c92efa57-630b-4861-b058-cf58834340f0
2004-05-18 11:05:17 +00:00
0349f4f7e3
*** empty log message ***
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@896 c92efa57-630b-4861-b058-cf58834340f0
2004-05-18 10:34:03 +00:00
51f9abf149
removed obsoleted compiler flag -DHAS_ZHEGVX [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@895 c92efa57-630b-4861-b058-cf58834340f0
2004-05-18 10:32:28 +00:00
21e28121e6
Several minor bugs in the NEB machinery (mainly related to the restart procedure) have been fixed: this required a partial reorganization of the restart-file (prefix.neb) that is no longer compatible with the previous one. Now the restart mechanism is much more robust.
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@894 c92efa57-630b-4861-b058-cf58834340f0
2004-05-17 11:41:42 +00:00
8538b84e01
Kinds were loaded two times.
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@893 c92efa57-630b-4861-b058-cf58834340f0
2004-05-17 06:29:25 +00:00
2c3f33a941
Cleanup.
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@892 c92efa57-630b-4861-b058-cf58834340f0
2004-05-17 06:28:37 +00:00
b45aed3301
Division by zero without any check: added an error message.
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@891 c92efa57-630b-4861-b058-cf58834340f0
2004-05-17 06:27:55 +00:00
c771964e4c
Bug: unit 4 was left opened.
...
WARNING: too many routines are using unit 4 without any check on the status of the unit. This is source of bugs that are not easy to find out.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@890 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 16:02:56 +00:00
0c5845465a
PP generation code added in atomic/ - still some cleanup to do
...
Please do not work any longer on the old branches!!!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 15:33:08 +00:00
12903171be
Bug-fix: is particular cases an empty prefix.update file was created causing a crash at the next iteration. (NOT present in the web version).
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@888 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 13:08:47 +00:00
33478b08a9
Some info was written on stdout instead of "*".
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@887 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 13:06:32 +00:00
6fb4bbb672
Updated functionals and installation mechanisms, ready for addition
...
of atomic code. Doc update.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@886 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 12:55:23 +00:00
ebb6d07d17
more noncolinear merge
...
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
...
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.
...
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]
...
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)
...
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.
...
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)
...
[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
...
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
...
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.
...
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.
...
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]
...
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)
...
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
...
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).
...
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
...
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
...
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/
...
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/
...
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
...
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 ***
...
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),
...
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
...
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,
...
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
dalcorso