cavazzon
3d6286d8fc
Machine files for origin system updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@72 c92efa57-630b-4861-b058-cf58834340f0
2003-02-14 10:31:12 +00:00
giannozz
d97bdca865
erf/erfc/gauss confusion hopefully solved
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@71 c92efa57-630b-4861-b058-cf58834340f0
2003-02-14 09:44:46 +00:00
cavazzon
cce605ca4b
updated Make.sys files for alpha systems
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@70 c92efa57-630b-4861-b058-cf58834340f0
2003-02-14 09:09:58 +00:00
giannozz
6f411ee88e
Compilation error fixed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@69 c92efa57-630b-4861-b058-cf58834340f0
2003-02-14 08:15:41 +00:00
cavazzon
c4e0116f74
forgot to remove simpson from PW dir
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carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@68 c92efa57-630b-4861-b058-cf58834340f0
2003-02-13 23:15:15 +00:00
cavazzon
6485045722
1) directory flib now contains only commons general pourpose subroutines,
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all FPMD related subs moved back to FPMD directory.
2) All Make.fpmd... merged with Make.cp... and removed.
3) "use parameter .." added to all cft_3 subroutines .
4) hpsort.f90 erf.f90 simpson.f90 moved to flib .
everything seem to compile fine,
at least on IBM
carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@67 c92efa57-630b-4861-b058-cf58834340f0
2003-02-13 23:10:25 +00:00
giannozz
d3b8eea7b5
calculation of empty orbitals re-added (not sure it works properly)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@66 c92efa57-630b-4861-b058-cf58834340f0
2003-02-13 18:03:02 +00:00
giannozz
e4e2c52a84
Gamma updated to last changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@65 c92efa57-630b-4861-b058-cf58834340f0
2003-02-13 18:01:47 +00:00
giannozz
03d0d67eea
Makefile updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@64 c92efa57-630b-4861-b058-cf58834340f0
2003-02-13 18:00:41 +00:00
cavazzon
aa8d833a4f
- new common module "cell_base.f90" containing basic
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types and subroutines related to the simulation cell
carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@63 c92efa57-630b-4861-b058-cf58834340f0
2003-02-11 23:19:35 +00:00
giannozz
43b02bbbf0
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@62 c92efa57-630b-4861-b058-cf58834340f0
2003-02-11 21:52:32 +00:00
giannozz
e522b5ee66
Support for nec sx6 (PW)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@61 c92efa57-630b-4861-b058-cf58834340f0
2003-02-11 21:31:06 +00:00
giannozz
f3c6f33266
pseudo_dir implemented
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@60 c92efa57-630b-4861-b058-cf58834340f0
2003-02-11 12:48:02 +00:00
giannozz
ca99628b72
better checks for q2r
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@59 c92efa57-630b-4861-b058-cf58834340f0
2003-02-10 16:29:57 +00:00
giannozz
b6cab8a97a
Sun, intel+linux+CP, misc
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@58 c92efa57-630b-4861-b058-cf58834340f0
2003-02-10 14:44:51 +00:00
degironc
5cfeb5079b
10 feb 2003 lda+u stuff modified in order to work also for non-d
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localized orbitals. Hubbard_l=0,1,2,3 are now possible.
It has been tested that calculations done for Hubbard_l=2
are reproduced. More testing on non-d material needed.
SdG + Gabriele Balducci
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@57 c92efa57-630b-4861-b058-cf58834340f0
2003-02-10 08:58:33 +00:00
giannozz
d852392cab
module allocate, calls to mallocate, mfree removed
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pointers replaced by allocatable whenever possible
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@56 c92efa57-630b-4861-b058-cf58834340f0
2003-02-07 16:04:36 +00:00
cavazzon
e4f791daef
- small changes in Machine file for AlphaSuperCluster
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carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@55 c92efa57-630b-4861-b058-cf58834340f0
2003-02-07 15:33:13 +00:00
giannozz
26226763b2
pgi fixes, output of examples updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@53 c92efa57-630b-4861-b058-cf58834340f0
2003-02-06 18:28:02 +00:00
giannozz
04f073fa58
tag pw-1-2-0 (un'altra volta...)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@52 c92efa57-630b-4861-b058-cf58834340f0
2003-02-03 13:55:54 +00:00
dalcorso
e1e94b3faf
Corretto un bug nella costante dielettrica con potenziali solo
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locali. (ADC)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@51 c92efa57-630b-4861-b058-cf58834340f0
2003-02-03 13:48:59 +00:00
giannozz
d616407ee8
Argh, noinv usata senza mai essere stata inizializzata...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@50 c92efa57-630b-4861-b058-cf58834340f0
2003-02-03 10:57:15 +00:00
cavazzon
18c747f55c
- back to the previous punch
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carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@49 c92efa57-630b-4861-b058-cf58834340f0
2003-02-03 09:03:53 +00:00
cavazzon
7aeee66c55
- more comments, docs and examples
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carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@48 c92efa57-630b-4861-b058-cf58834340f0
2003-02-03 08:32:06 +00:00
giannozz
c81ff3fb5c
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@47 c92efa57-630b-4861-b058-cf58834340f0
2003-02-02 18:22:27 +00:00
giannozz
b6cf1080ed
ancora piccole correzioni
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@46 c92efa57-630b-4861-b058-cf58834340f0
2003-02-02 18:13:10 +00:00
giannozz
ea67299117
CP + UPF bug fixed, examples updated, name cpv changed to cp, etc etc
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@45 c92efa57-630b-4861-b058-cf58834340f0
2003-02-02 17:52:18 +00:00
giannozz
daca8a5f58
cpv: added check on dimension of pseudopotential arrays, temporarily
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removed check on gamma_only, configure and cp_examples fixed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@44 c92efa57-630b-4861-b058-cf58834340f0
2003-02-01 12:01:35 +00:00
degironc
ce1a548eb3
ultime (?) modifiche ai defaul e alle scritture vcsmd
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@43 c92efa57-630b-4861-b058-cf58834340f0
2003-01-29 16:28:33 +00:00
degironc
39e2beeb78
in input.f90
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use constants, only : pi
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@42 c92efa57-630b-4861-b058-cf58834340f0
2003-01-29 14:49:14 +00:00
degironc
5bd297d8ea
default piu accurato per wmass
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@41 c92efa57-630b-4861-b058-cf58834340f0
2003-01-29 14:44:46 +00:00
giannozz
d6ba3a9877
ancora makefiles...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@40 c92efa57-630b-4861-b058-cf58834340f0
2003-01-29 14:32:18 +00:00
degironc
0f4ab2013f
1) piu informazione scritta quando la minimizzazione con la cella arriva in fondo
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2) un default (non troppo accurato) per wmass (massa della cella) e stato introdotto
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@39 c92efa57-630b-4861-b058-cf58834340f0
2003-01-29 14:29:11 +00:00
giannozz
4d8bb08b2f
Le virgolette '' confondono certi compilatori ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@38 c92efa57-630b-4861-b058-cf58834340f0
2003-01-29 14:04:02 +00:00
degironc
7377c5877f
last (but not least) minute changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@37 c92efa57-630b-4861-b058-cf58834340f0
2003-01-29 12:33:16 +00:00
degironc
f498d5fff2
non scrive piu i commenti su Gmega e diagonal term nel programmetto delle
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costatnti interatomiche
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@36 c92efa57-630b-4861-b058-cf58834340f0
2003-01-29 10:05:12 +00:00
giannozz
90645c698b
Ultimi dettagli, 1.2.0
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@35 c92efa57-630b-4861-b058-cf58834340f0
2003-01-29 09:37:09 +00:00
degironc
c1b8363095
qualche formattazione piu leggibile +
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nel caso a cella variabile se la simulazione comincia da
scratch vengono cancellati eventuali files preesistenti
(e, eal, ave, avec, p, tv) vengono cancellati emettendo
dei warning.
stefano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@34 c92efa57-630b-4861-b058-cf58834340f0
2003-01-29 08:26:56 +00:00
degironc
5ee4ae4e6d
formattazione piu` leggibile qui e la
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@33 c92efa57-630b-4861-b058-cf58834340f0
2003-01-29 08:17:04 +00:00
cavazzon
0a429c0b7e
- more comments
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- behaviour of some variables changed for compliance to other codes
carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@32 c92efa57-630b-4861-b058-cf58834340f0
2003-01-28 23:25:23 +00:00
giannozz
522ecf435e
Minor things
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@31 c92efa57-630b-4861-b058-cf58834340f0
2003-01-28 20:21:46 +00:00
giannozz
1a70ac59e9
New chdens from Tone
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@30 c92efa57-630b-4861-b058-cf58834340f0
2003-01-28 18:47:19 +00:00
giannozz
43433b42cd
Manuale, dynmat.f90, copyright, misc
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@29 c92efa57-630b-4861-b058-cf58834340f0
2003-01-28 12:28:11 +00:00
dalcorso
de144ba902
Corretto il bug introdotto con le ultime modifiche che dava problemi con zue.
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Scusate l'inconveniente. (ADC)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@28 c92efa57-630b-4861-b058-cf58834340f0
2003-01-28 12:27:13 +00:00
cavazzon
6c205ec03a
- variable gamma_only added to restart file
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- Make.fpmd.lnx.pgi compatible with cpv
- fix for PW/scnds.f90 with PGI compiler
carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@27 c92efa57-630b-4861-b058-cf58834340f0
2003-01-27 23:07:52 +00:00
giannozz
76abd7d345
More manual updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@26 c92efa57-630b-4861-b058-cf58834340f0
2003-01-27 18:05:35 +00:00
cavazzon
0c3055d859
- Settings for CINECA and ICTP Beowulfs
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carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@25 c92efa57-630b-4861-b058-cf58834340f0
2003-01-27 17:06:35 +00:00
cavazzon
b9dfe6f137
- small fix for system with FFTW
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carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@24 c92efa57-630b-4861-b058-cf58834340f0
2003-01-27 16:43:53 +00:00
degironc
ab01d26790
in phcom.f90 introdotta variabile max_irr_dim (diemsione massima concessa
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per le rapresentazioni irriducibili)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@23 c92efa57-630b-4861-b058-cf58834340f0
2003-01-27 16:42:47 +00:00
cavazzon
15dd1c757c
- many small changes ( comments and standartd output layout )
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- some new pseudo
- some new cp_examples
- NEW shared module constants, this is the merge of FPMD and PW constants module
- NEW fpmd2upf pseudo converter (from fpmd format to upf )
carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@22 c92efa57-630b-4861-b058-cf58834340f0
2003-01-26 22:39:33 +00:00