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Author SHA1 Message Date
giannozz 126d78de8a FFT : Cern fft, option NOPENCILS removed 
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
degironc c830a68c37 22 apr 2003 All setv statements in PW repalaced by f90 constructs. 
Minor changes in PW & PH (code readability).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@178 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-22 16:03:45 +00:00
cavazzon 45858fb8bd Small fixes in Makefiles (consequence of the directory change of clocks.f90) 
..... fixed by PG few minutes ago!
PW interfaced to Module/fft_scalar.f90 when __FFTW is defined.
Extensive tests of parallel and serial execution for all codes,
has been done on ALPHA system.
In pw_examples/example6 found a problem in parallel execution with 4 procs,
related to stdin (I've got an end of file on stdin), no problem
for the serial execution.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@176 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-21 21:29:49 +00:00
giannozz 4d60840971 Makefile fixes (PP, PH, D3, Gamma) 
Calls to allocate_fft, ggen moved out of setup.f90
Minor change in mix_rho to reduce memory use
CPV: Exch_corr: gradr not deallocated in some cases


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@175 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-21 20:42:34 +00:00
giannozz be52103a27 All filenames => 80 char 
All directories=> 80 char
Filenames + directories + other => 256
---------------------------------------------------------------


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@154 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-12 19:25:08 +00:00
giannozz d2c6caca79 Minor things 
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 b25079f896 evc is dimensioned (npwx, nbnd) - various routines changed 
(extensive changes to wfcinit, rotate_wfc, ccginitg).
Residual wrong dimension et(nbndx,nkstot) removed.
Common efield_0 in PW renamed extfield to avoid name
clash with common efield in PH (PGI compiler)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@148 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-08 07:13:30 +00:00
degironc 712427ae53 solo piccole riformattazioni per aumentare la leggibilita` 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@146 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-07 14:13:17 +00:00
giannozz ab5b6af5e5 D3/Makefile : missing add_efield added 
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
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