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327 Commits

Author SHA1 Message Date
dalcorso 513f48608f Introdotto il calcolo del dipolo di cariche localizzate al centro della 
cella unitaria in chdens (utile solo per molecole isolate).
Introdotta la possibilita' di aggiungere un potenziale a forma di dente
di sega al potenziale degli ioni per simulare un campo elettrico
finito. (by J. Tobik)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@141 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-03 15:35:36 +00:00
giannozz 96ea2f812f Do not restart bfgs from previous results if restart_mode='from_scratch' 
(this time correct)
BEWARE: tmp_dir => outdir in all namelists and examples
misc. cleaning


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@138 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-27 15:47:30 +00:00
giannozz 99548b74fd Ripristinato Makefile corretto per d3, misc. cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@134 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-25 12:49:51 +00:00
giannozz 433ad9a2f9 calls to mpi_bcast replaced by calls to interface mp_bicast 
Electron-phonon with Vanderbilt according to MW


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@132 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-24 15:25:17 +00:00
giannozz a0cc0b1d7e - call to dvqpsi_us in PH/elphon.f90 updated with recent 
recent changes (could cause core dump)
- local_dos.f90 compilation error in parallel case
- more mpi_bcast => mp_bcast, misc. cleaning


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@131 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-21 16:20:59 +00:00
dalcorso 94a980bfc2 L'output di punch_plot_e e di punch_plot_ph reso di nuovo leggibile da 
chdens.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@129 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-20 10:52:02 +00:00
giannozz 26a3096988 PH/star_q.f90 : wrong call to sgama fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@127 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-19 17:00:38 +00:00
giannozz c128a37fe2 duplicated routines in lapack removed 
Makefile in PP, PH, D3, Gamma fixed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@117 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-08 16:35:47 +00:00
giannozz 5542a00340 Misc. installation and doc fixes 
T3D, T3E, __CRAY => __T3E  ; PC => __LINUX


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@99 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-27 13:59:04 +00:00
giannozz 9e3a2de758 Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" 
bug in io_base fixed
PARA => __PARA
cinterpolate moved into interpolate


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-21 14:57:00 +00:00
dalcorso 327d21289d Corrected bug: zstar_eu+ NLCC is working again. Thanks to C. Bungaro 
for noticing the problem. (ADC)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@81 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-17 14:16:34 +00:00
cavazzon 92b9450601 Makefiles and Make.sys files changed, 
now everywhere the linker is "LD" and the linker flags are "LDFLAGS"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@76 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-14 23:36:46 +00:00
giannozz 6f411ee88e Compilation error fixed 
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
giannozz 03d0d67eea Makefile updated 
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
giannozz b6cab8a97a Sun, intel+linux+CP, misc 
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
giannozz d852392cab module allocate, calls to mallocate, mfree removed 
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
dalcorso e1e94b3faf Corretto un bug nella costante dielettrica con potenziali solo 
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 90645c698b Ultimi dettagli, 1.2.0 
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
giannozz 43433b42cd Manuale, dynmat.f90, copyright, misc 
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. 
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
giannozz 76abd7d345 More manual updates 
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
degironc ab01d26790 in phcom.f90 introdotta variabile max_irr_dim (diemsione massima concessa 
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
giannozz 99d3a31e2e Makefiles modified to work if some directory is missing 
INSTALL file added, pwdocs/INSTALL.obsolete obsoleted,
README worth reading, misc. cleaning


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@20 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-25 18:05:41 +00:00
giannozz 1c74d11a93 oops, ne mancavano altri due... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@15 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-23 14:55:06 +00:00
giannozz 9bcb5f4879 Makefile for alpha, missing file adddvepsi_us.f90 added to PH 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-23 14:51:02 +00:00
giannozz d89b07a22a 20 Jan 2003 Added dielectric tensor calculation with USPP 
(experimental) - AdC


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-21 15:25:13 +00:00
giannozz ac9f2144c0 O-sesame 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-19 21:58:50 +00:00