giannozz
376f7880a3
option -D__LAM was not working in same cases (Michele)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@348 c92efa57-630b-4861-b058-cf58834340f0
2003-10-28 18:15:32 +00:00
giannozz
c67ca51067
minor things: "external ::", examples for noncolinear case
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@341 c92efa57-630b-4861-b058-cf58834340f0
2003-10-28 08:05:14 +00:00
giannozz
bba38fd761
bfgs modified to work with arbitrary components of the atomic positions
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kept fixed (Carlo Sbraccia)
"Total force" now prints a more sensible quantity:
\sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)|
Cleanup in several routines and in modules.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-16 16:30:12 +00:00
giannozz
ce8515b1be
many calls to "setv" replaced by f90 assignements
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@314 c92efa57-630b-4861-b058-cf58834340f0
2003-09-17 21:50:03 +00:00
giannozz
4bbeecabd5
Added consistency check for DFT read from PP files.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@306 c92efa57-630b-4861-b058-cf58834340f0
2003-09-09 10:10:13 +00:00
giannozz
b13d6feaf1
Minor details
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@294 c92efa57-630b-4861-b058-cf58834340f0
2003-09-01 17:06:02 +00:00
giannozz
d0706224d4
Version number centralized in Modules/version.f90, updated to 1.3.0
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Auxiliary programs in pwtools/: equation of state (ev.x),
distances/angles (dist.x), k-point generation (kpoints.x).
D3 fixes (maybe). Misc cleanup.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@291 c92efa57-630b-4861-b058-cf58834340f0
2003-08-29 17:15:25 +00:00
giannozz
7c657dc0ff
punch_band.f90 works in parallel. Misc cleanup. "aceived" => "achieved"
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nelec, nelup, neldw may be real (PW only: CP, FPMD to be verified)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@284 c92efa57-630b-4861-b058-cf58834340f0
2003-08-20 16:16:26 +00:00
giannozz
0cd76c7b27
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@280 c92efa57-630b-4861-b058-cf58834340f0
2003-07-29 17:38:08 +00:00
giannozz
545a48b5d2
Fixed recently introduced memory leak, some cleanup,
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removed useless "include mpif.h"
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@266 c92efa57-630b-4861-b058-cf58834340f0
2003-07-21 13:35:53 +00:00
giannozz
6b9b7b9725
Atomic positions are written in a relaxation run in input units
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The unit cell can be given using crystallographic parameters a, b, c,
(all in A), cosab cosac, cosbc . Misc. cleanup
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@263 c92efa57-630b-4861-b058-cf58834340f0
2003-07-11 15:16:00 +00:00
giannozz
7f479705f9
- CP : calls to "sph_bes" fixed, variable-cell is working again
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- PW : examples for conjugate gradient diagonalization
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@255 c92efa57-630b-4861-b058-cf58834340f0
2003-07-01 15:00:30 +00:00
giannozz
854a981c66
Compilation problem in CP + minor things
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@248 c92efa57-630b-4861-b058-cf58834340f0
2003-06-25 17:29:12 +00:00
giannozz
a8bbb6a06a
PW/startup.f90: longer character variable np needed
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Band extraction moved out of PP/pp.x, into PP/bands.x
Band plotting program (PP/plotband.f90) added
Misc corrections
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@244 c92efa57-630b-4861-b058-cf58834340f0
2003-06-20 15:30:55 +00:00
giannozz
8e51ff7379
In cinitcgg, the array e must be dimensioned e(nbnd), not e(nstart)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@235 c92efa57-630b-4861-b058-cf58834340f0
2003-06-13 07:19:54 +00:00
giannozz
1d7e5f79e5
Misc minor corrections
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@224 c92efa57-630b-4861-b058-cf58834340f0
2003-06-03 12:44:03 +00:00
degironc
6eabd7d44a
TODO list updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@222 c92efa57-630b-4861-b058-cf58834340f0
2003-06-01 15:31:31 +00:00
giannozz
74b714b4e4
memory estimator should work for parallel machines as well
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updates to manual
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@221 c92efa57-630b-4861-b058-cf58834340f0
2003-05-29 16:08:29 +00:00
giannozz
d924a7458f
Bug in diropn: tmp file name too short
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startup: more general mechanism too catch npool
(both contributed by Serguei Patchkovskii)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@220 c92efa57-630b-4861-b058-cf58834340f0
2003-05-29 09:19:18 +00:00
giannozz
a48e8a85ec
Minor cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@219 c92efa57-630b-4861-b058-cf58834340f0
2003-05-28 14:53:30 +00:00
giannozz
c511ef1c70
CP: some cleanup for occupancy and empty state calculation
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PW: some cleanup in c_bands, timing, documentation
removed obsolete "scf in/out correction"
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@214 c92efa57-630b-4861-b058-cf58834340f0
2003-05-19 17:46:44 +00:00
giannozz
b493bc2f91
PP/chdens.f90 rewritten, different input
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@206 c92efa57-630b-4861-b058-cf58834340f0
2003-05-08 15:59:00 +00:00
giannozz
5772acd872
Some cleanup in ggen, __OLD_GGEN stuff removed,
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same code (almost) for PW and Gamma versions
version number updated, manual updated
Lahey installation
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@203 c92efa57-630b-4861-b058-cf58834340f0
2003-05-05 16:10:51 +00:00
giannozz
417c54df9f
More FFT restructuring (CC). Updates to manual.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@188 c92efa57-630b-4861-b058-cf58834340f0
2003-04-25 08:36:45 +00:00
giannozz
126d78de8a
FFT : Cern fft, option NOPENCILS removed
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Make.ibmsp modified to work without modifications for all codes
Misc minor changes. Initialization to zero added to regterg as well
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@179 c92efa57-630b-4861-b058-cf58834340f0
2003-04-22 19:34:27 +00:00
giannozz
868ba9919a
Doc and install files updated (MKL problem)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@156 c92efa57-630b-4861-b058-cf58834340f0
2003-04-15 17:40:01 +00:00
giannozz
d2c6caca79
Minor things
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@153 c92efa57-630b-4861-b058-cf58834340f0
2003-04-10 20:08:14 +00:00
giannozz
ab5b6af5e5
D3/Makefile : missing add_efield added
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cegterg, regterg: use GEMM instead of GEMV, do not require
any longer evc, et to be dimensioned nbndx (et is now
dimensioned (nbnd,nkstot)) - misc. cleanup
Il calcolo di (H-eS)*psi ('update') nella diagonalizzazione iterativa
prendeva un tempo esagerato. L'ho modificata in modo da usare prodotti
matrice-matrice su tutti gli psi invece che matrice-vettore su ogni
psi, se piu' di 1/4 dei vettori non e' a convergenza. La cosa e' fatta
a naso e richiede ulteriori di prove, ma mi sembra che apporti dei
miglioramenti.
In TODO ho messo una lista di cose da fare.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@145 c92efa57-630b-4861-b058-cf58834340f0
2003-04-07 12:55:29 +00:00
giannozz
6e3853d809
Some cleanup and marginal improvements in force calculation for US PP
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@144 c92efa57-630b-4861-b058-cf58834340f0
2003-04-04 14:36:00 +00:00