giannozz
b25079f896
evc is dimensioned (npwx, nbnd) - various routines changed
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(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`
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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
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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
dalcorso
513f48608f
Introdotto il calcolo del dipolo di cariche localizzate al centro della
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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'
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(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
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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
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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
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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
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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
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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
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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
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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"
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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
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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,
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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
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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
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
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
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
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
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
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
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
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
giannozz
99d3a31e2e
Makefiles modified to work if some directory is missing
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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...
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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
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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
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(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
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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