.. |
Makefile
|
- a dependency from module timestep.o was missing
|
2005-03-15 15:48:01 +00:00 |
add_efield.f90
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References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
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2004-09-27 09:11:56 +00:00 |
add_vuspsi.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +00:00 |
add_vuspsi_nc.f90
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Merging of PWNC and PW. pw.x should now work for collinear,
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2005-01-05 16:26:09 +00:00 |
addusdens.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +00:00 |
addusforce.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +00:00 |
addusstress.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +00:00 |
allocate_fft.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
allocate_locpot.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
allocate_nlpot.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +00:00 |
allocate_wfc.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +00:00 |
atomic_rho.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +00:00 |
atomic_wfc.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +00:00 |
atomic_wfc_nc.f90
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Merging of PWNC and PW. pw.x should now work for collinear,
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2005-01-05 16:26:09 +00:00 |
bachel.f90
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Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
becmod.f90
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Merging of PWNC and PW. Step II. These routines have been merged.
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2005-01-05 16:43:26 +00:00 |
bfgs.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +00:00 |
bp_c_phase.f90
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- Berry Phase: ifort 8.1 doesn't like large automatic arrays
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2004-12-22 16:07:29 +00:00 |
bp_calc_btq.f90
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Fixed a bug in the way the bessel functions were called. Now example10 works again.
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2004-11-24 13:40:59 +00:00 |
bp_qvan3.f90
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Removed references (not yet everywhere) to module basis for those variables already in module ions_base.
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2004-06-12 13:44:18 +00:00 |
bp_radin.f
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*** empty log message ***
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2003-06-11 20:07:53 +00:00 |
bp_strings.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +00:00 |
bp_ylm_q.f
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out-of-bound error in Berry Phase calculation
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2004-01-14 20:14:07 +00:00 |
c_bands.f90
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Typo fixed.
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2005-02-16 08:44:49 +00:00 |
c_gemm.f90
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Unit stdout (set in Modules/io_global.f90) is used to write on standard output
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2003-11-04 10:53:05 +00:00 |
ccalbec.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +00:00 |
ccalbec_nc.f90
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Merging of PWNC and PW. pw.x should now work for collinear,
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2005-01-05 16:26:09 +00:00 |
ccgdiagg.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +00:00 |
ccgdiagg_nc.f90
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Merging of PWNC and PW. pw.x should now work for collinear,
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2005-01-05 16:26:09 +00:00 |
cdiagh.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +00:00 |
cdiaghg.f90
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increase lwork by 1, fixes SUNperf bug [Gerardo]
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2005-02-28 15:13:14 +00:00 |
cdiisg_nc.f90
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Merging of PWNC and PW. pw.x should now work for collinear,
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2005-01-05 16:26:09 +00:00 |
cegterg.f90
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workarounds for g95 bug [Gerardo]
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2004-10-25 15:26:30 +00:00 |
cegterg_nc.f90
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Merging of PWNC and PW. pw.x should now work for collinear,
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2005-01-05 16:26:09 +00:00 |
cft3.f90
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References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
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2004-09-27 09:11:56 +00:00 |
cft3s.f90
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References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
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2004-09-27 09:11:56 +00:00 |
cft_3.f90
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integer:: first => logical:: first in fft driver fo SCSL
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2005-03-17 08:13:56 +00:00 |
cft_fftw.f90
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Patches from Axel Kohlmayer:
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2004-10-26 09:32:48 +00:00 |
cft_sgi.f90
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Added optimized support for ALTIX machines - contributed by Martin Hilgeman
|
2005-01-07 12:57:41 +00:00 |
cft_sp.f90
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Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
cft_sun.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
cft_t3e.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
cfts_3.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +00:00 |
cgramg1.f90
|
oops ...
|
2004-06-26 17:00:02 +00:00 |
cgramg1_nc.f90
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Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
checkallsym.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +00:00 |
checksym.f90
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Extensive module cleanup: DP moved from wrong place (parameters) to the
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2004-01-23 15:08:03 +00:00 |
cinitcgg.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +00:00 |
cinitcgg_nc.f90
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Merging of PWNC and PW. pw.x should now work for collinear,
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2005-01-05 16:26:09 +00:00 |
clean_pw.f90
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NEB+NEC=bug (fixed)
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2004-07-06 13:49:28 +00:00 |
close_files.f90
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Order in wavefunctions extrapolation made independent from the order in potential extrapolation.
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2005-01-10 06:56:14 +00:00 |
complex_diis_module.f90
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Fixed the problem spotted by Jose C. Conesa (PW forum).
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2004-10-01 15:55:25 +00:00 |
compute_dip.f90
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
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2004-09-27 09:11:56 +00:00 |
compute_rho.f90
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Merging of PWNC and PW. Step II. These routines have been merged.
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2005-01-05 16:43:26 +00:00 |
compute_scf.f90
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Compilation problems with SGI (Pascal Thibaudeau)
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2005-03-11 14:23:37 +00:00 |
constraints_module.f90
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Cleanup of the pwscf molecular dynamics stuff. Velocity rescaling fully implemented.
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2004-11-26 16:49:02 +00:00 |
coset.f90
|
Division by zero without any check: added an error message.
|
2004-05-17 06:27:55 +00:00 |
cryst_to_car.f90
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Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
cubicsym.f90
|
added support for g95
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2004-05-06 13:06:16 +00:00 |
d_matrix.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +00:00 |
data_structure.f90
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References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
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2004-09-27 09:11:56 +00:00 |
davcio.f90
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Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
delta_e.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
deriv_drhoc.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
diis_base.f90
|
Small bug-fix and general clean-up of the code.
|
2004-09-13 13:36:39 +00:00 |
diropn.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
divide.f90
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
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2004-09-27 09:11:56 +00:00 |
divide_et_impera.f90
|
Misc minor fixes from Axel Kohlmeyer
|
2004-12-20 10:04:00 +00:00 |
dndepsilon.f90
|
the same bug present in force_hub was also present in stres_hub calculation
|
2004-12-02 15:53:17 +00:00 |
dndtau.f90
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References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
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2004-09-27 09:11:56 +00:00 |
dndtau_of_k.f90
|
Hubbard forces where wrong for nspin.eq.1 (SdG)
|
2004-12-01 09:30:19 +00:00 |
dprojdepsilon.f90
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +00:00 |
dprojdtau.f90
|
calculation of LDA+U contribution to forces has been modified; should be faster.
|
2004-11-01 10:38:11 +00:00 |
dqvan2.f90
|
Added optimized support for ALTIX machines - contributed by Martin Hilgeman
|
2005-01-07 12:57:41 +00:00 |
drhoc.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
dvloc_of_g.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
dynamics.f90
|
Some improvements in the Velocity rescaling. C.S.
|
2005-01-07 16:26:02 +00:00 |
efermig.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
efermit.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
electrons.f90
|
degauss was listed twice (spotted by G.Cantele).
|
2005-03-09 11:52:50 +00:00 |
eqvect.f90
|
*** empty log message ***
|
2004-03-15 07:59:07 +00:00 |
error_handler.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
estimate.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
ewald.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
ewald_dipole.f90
|
Removed references (not yet everywhere) to module basis for those variables already in module ions_base.
|
2004-06-12 13:44:18 +00:00 |
fftw.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
force_cc.f90
|
Merging of PWNC and PW. Step II. These routines have been merged.
|
2005-01-05 16:43:26 +00:00 |
force_corr.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
force_ew.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
force_hub.f90
|
The line calling read_restart_tetra without check was still there
|
2004-11-05 16:58:24 +00:00 |
force_lc.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
force_us.f90
|
Merging of PWNC and PW. Step II. These routines have been merged.
|
2005-01-05 16:43:26 +00:00 |
forces.f90
|
Hubbard forces where wrong for nspin.eq.1 (SdG)
|
2004-12-01 09:30:19 +00:00 |
g_psi.f90
|
Yet another version of the DIIS algorithm (it substitutes the previous one). This version is slower (but not dramatically) than davidson for small systems, faster for large systems (the cross-over is around 300 bands), but there is space for further improvements. A gamma-point version is also implemented (previously missing). An "holes-sniffer" is implemented to prevent holes in the eigenvalues spectrum.
|
2004-05-11 08:11:52 +00:00 |
g_psi_mod.f90
|
Merging of PWNC and PW. Step II. These routines have been merged.
|
2005-01-05 16:43:26 +00:00 |
g_psi_nc.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
gen_at_dj.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
gen_at_dy.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
gen_us_dj.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
gen_us_dy.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
get_locals.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
ggen.f90
|
Variable nrx2 was not declared (bug inserted in my last commit). C.S.
|
2004-09-27 16:26:33 +00:00 |
gk_sort.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
gradcorr.f90
|
The fix for the problem "PBE on hydrogen atom" (see commit 10-05-2004) has been moved from gradcorr.f90
|
2004-08-16 09:34:09 +00:00 |
gradcorr_nc.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
gweights.f90
|
The array of communicators was non necessary (thanks to SdG): removed everywhere.
|
2004-03-24 16:30:44 +00:00 |
h_1psi.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
h_1psi_nc.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
h_psi.f90
|
Modules becmod, rbecmod (one variable each) merged into a single module
|
2004-06-12 20:37:01 +00:00 |
h_psi_nc.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
hexsym.f90
|
added support for g95
|
2004-05-06 13:06:16 +00:00 |
hinit0.f90
|
Removed references (not yet everywhere) to module basis for those variables already in module ions_base.
|
2004-06-12 13:44:18 +00:00 |
hinit1.f90
|
Order in wavefunctions extrapolation made independent from the order in potential extrapolation.
|
2005-01-10 06:56:14 +00:00 |
init_at_1.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
init_ns.f90
|
Fixed a bug in LDA+U (ns was not always initialized in the correct way). Some cleanup.
|
2004-12-09 07:20:57 +00:00 |
init_paw_1.f90
|
Added optimized support for ALTIX machines - contributed by Martin Hilgeman
|
2005-01-07 12:57:41 +00:00 |
init_paw_2.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
init_pool.f90
|
Fixed other problems related to the image-parallelisation of NEB and SMD.
|
2005-02-06 11:04:03 +00:00 |
init_run.f90
|
iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used
|
2004-12-10 15:20:46 +00:00 |
init_us_1.f90
|
Possible out-of-bound error with US PP fixed, hopefully for good this
|
2005-02-21 14:52:12 +00:00 |
init_us_2.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
init_vloc.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
input.f90
|
Fixed a bug in the broyden optimisation (spotted by G.Cantele). Added the possibility
|
2005-03-09 13:50:01 +00:00 |
interpolate.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
io_pot.f90
|
Added optimized support for ALTIX machines - contributed by Martin Hilgeman
|
2005-01-07 12:57:41 +00:00 |
ions.f90
|
iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used
|
2004-12-10 15:20:46 +00:00 |
irrek.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
iweights.f90
|
Bug fix: non-collinear code was not working with insulators and nbnd > nelec/2.
|
2004-04-19 08:13:28 +00:00 |
kpoint_grid.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
lchk_tauxk.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
linmin.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
make_pointlists.f90
|
electrons.f90 : charge_new is not checked with potential mixing.
|
2005-01-05 14:11:48 +00:00 |
memory.f90
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +00:00 |
mix_pot.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
mix_rho.f90
|
removed the need for "reshape" operations (they give trouble with ifort 8.1
|
2005-01-07 08:52:25 +00:00 |
mix_rho_nc.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
mode_group.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
move_ions.f90
|
Order in wavefunctions extrapolation made independent from the order in potential extrapolation.
|
2005-01-10 06:56:14 +00:00 |
multable.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
n_plane_waves.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
new_ns.f90
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +00:00 |
newd.f90
|
Small changes. C.S.
|
2004-10-18 17:06:52 +00:00 |
noncol.f90
|
Merging of PWNC and PW. Step II. These routines have been merged.
|
2005-01-05 16:43:26 +00:00 |
ns_adj.f90
|
Removed references (not yet everywhere) to module basis for those variables already in module ions_base.
|
2004-06-12 13:44:18 +00:00 |
openfil.f90
|
Order in wavefunctions extrapolation made independent from the order in potential extrapolation.
|
2005-01-10 06:56:14 +00:00 |
ortho.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
orthoatwfc.f90
|
Merging of PWNC and PW. Step II. These routines have been merged.
|
2005-01-05 16:43:26 +00:00 |
output_tau.f90
|
Removed references (not yet everywhere) to module basis for those variables already in module ions_base.
|
2004-06-12 13:44:18 +00:00 |
para.f90
|
Oops, nprocp => nproc_pool ...
|
2005-01-07 13:12:53 +00:00 |
paw.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
potinit.f90
|
NEB and Fourier String dynamics: the quasi-Newton Broyden's second method has
|
2005-02-25 14:51:41 +00:00 |
print_clock_pw.f90
|
More USPP variables moving around
|
2004-06-01 21:22:19 +00:00 |
psymrho.f90
|
Some non-declared variables explicitly declared.
|
2004-11-16 12:59:18 +00:00 |
psymrho_mag.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
punch.f90
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +00:00 |
pw_gemm.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
pwcom.f90
|
ttol => tolp
|
2005-01-21 15:06:22 +00:00 |
pwscf.f90
|
iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used
|
2004-12-10 15:20:46 +00:00 |
qvan2.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
rdiaghg.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
read_conf_from_file.f90
|
Removed references (not yet everywhere) to module basis for those variables already in module ions_base.
|
2004-06-12 13:44:18 +00:00 |
read_file.f90
|
Again on the old parallel variables.
|
2004-11-04 13:35:00 +00:00 |
read_ncpp.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
read_pseudo.f90
|
more pseudopotential cleanup
|
2004-04-27 13:44:55 +00:00 |
readin.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
readnewvan.f90
|
Fixed an array out of bounds spotted by N.Bonini.
|
2005-03-09 09:44:23 +00:00 |
readvan.f90
|
More USPP_related variables moved to Modules/uspp.f90
|
2004-05-31 17:55:33 +00:00 |
real_diis_module.f90
|
Fixed the problem spotted by Jose C. Conesa (PW forum).
|
2004-10-01 15:55:25 +00:00 |
regterg.f90
|
workarounds for g95 bug [Gerardo]
|
2004-10-25 15:26:30 +00:00 |
remove_atomic_rho.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
report_mag.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
reset_k_points.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
restart.f90
|
Since atm is character(len=3) there is no reason to have atom_label defined
|
2005-02-24 16:57:41 +00:00 |
restart_from_file.f90
|
the new punch routine, which writes on the .save file (instead of .pun),
|
2004-05-07 17:21:24 +00:00 |
restart_in_electrons.f90
|
io_base : added read and write of jchi and jjj (ADC)
|
2004-06-14 15:22:24 +00:00 |
restart_in_ions.f90
|
Merging of PWNC and PW. Step II. These routines have been merged.
|
2005-01-05 16:43:26 +00:00 |
rgen.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
rho2zeta.f90
|
Mixing scheme modified in order to conserve the total charge.
|
2004-12-21 15:28:01 +00:00 |
rotate_wfc.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
rotate_wfc_gamma.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
rotate_wfc_nc.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
ruotaijk.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
s_1psi.f90
|
diis_module.f90 recoded.
|
2004-06-26 16:48:36 +00:00 |
s_axis_to_ca.f90
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |
s_gemm.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
s_psi.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
s_psi_nc.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
save_in_cbands.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
save_in_electrons.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
save_in_ions.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
scala_cdiag.f90
|
Some non-declared variables explicitly declared.
|
2004-11-16 12:59:18 +00:00 |
scala_cdiaghg.f90
|
Some non-declared variables explicitly declared.
|
2004-11-16 12:59:18 +00:00 |
scala_utils.f90
|
22 apr 2003 All setv statements in PW repalaced by f90 constructs.
|
2003-04-22 16:03:45 +00:00 |
scale_h.f90
|
Very serious bug in variable-cell dynamics and optimization:
|
2004-12-17 15:43:57 +00:00 |
scopy_t3e.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
seqopn.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
set_fft_dim.f90
|
References to brilz replaced everywhere by cell_base.
|
2004-04-02 10:30:15 +00:00 |
set_hubbard_l.f90
|
Fixed a bug in LDA+U (ns was not always initialized in the correct way). Some cleanup.
|
2004-12-09 07:20:57 +00:00 |
set_kplusb.f90
|
Changes in pw to calculate the Raman tensor via the 2n+1 theorem.
|
2004-05-25 14:22:43 +00:00 |
set_kplusq.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
set_kup_and_kdw.f90
|
Merged noncolinear and colinear symmetries (routines sgama, irrek).
|
2004-05-21 16:19:20 +00:00 |
set_rhoc.f90
|
print integral of negative charge density, rather than number of points
|
2005-03-04 17:49:28 +00:00 |
set_vrs.f90
|
more noncolinear merge
|
2004-05-13 20:50:14 +00:00 |
setlocal.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
setqf.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
setup.f90
|
Tetrahedra + nscf: always use the correct sysmmetry, or otherwise
|
2005-02-11 15:47:00 +00:00 |
setupkpt.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
sgam_at.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
sgam_at_mag.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
sgam_ph.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
sgama.f90
|
iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used
|
2004-12-10 15:20:46 +00:00 |
show_memory.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
smallg_q.f90
|
iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used
|
2004-12-10 15:20:46 +00:00 |
sph_ind.f90
|
Small changes. (a double return in ylmr2 and the error message in sph_ind).
|
2004-06-04 16:05:57 +00:00 |
spinor.f90
|
Added licence to the new routines and other small changes.
|
2004-05-03 08:31:38 +00:00 |
startup.f90
|
Fixed a bug in the way wg_set variable was initialised (problem affecting parallel NEB calculations).
|
2005-03-09 17:54:38 +00:00 |
stop_pw.f90
|
iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used
|
2004-12-10 15:20:46 +00:00 |
stres_cc.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
stres_ewa.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
stres_gradcorr.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
stres_har.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
stres_hub.f90
|
Again on the old parallel variables.
|
2004-11-04 13:35:00 +00:00 |
stres_knl.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
stres_loc.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
stres_us.f90
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +00:00 |
stress.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
struct_fact.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
sum_band.f90
|
Typo fixed.
|
2005-02-16 08:44:49 +00:00 |
sumkg.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
sumkt.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
summary.f90
|
UMA => AMU
|
2005-02-10 10:58:20 +00:00 |
swap.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
symrho.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
symrho_mag.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
symscalar.f90
|
07 Oct 2004 - a new utility virtual.x has been added to upftools
|
2004-10-07 13:31:54 +00:00 |
symtns.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
symvect.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
symz.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
tabd.f90
|
Hubbard forces where wrong for nspin.eq.1 (SdG)
|
2004-12-01 09:30:19 +00:00 |
trntns.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
trnvecc.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
trnvect.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
tweights.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
update_pot.f90
|
SP4 doesn't like space between ELSE and WHERE
|
2005-01-26 17:00:19 +00:00 |
updathes.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
upf_to_internal.f90
|
More USPP_related variables moved to Modules/uspp.f90
|
2004-05-31 17:55:33 +00:00 |
usnldiag.f90
|
Removed references (not yet everywhere) to module basis for those variables already in module ions_base.
|
2004-06-12 13:44:18 +00:00 |
usnldiag_nc.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
v_of_rho.f90
|
print integral of negative charge density, rather than number of points
|
2005-03-04 17:49:28 +00:00 |
v_of_rho_nc.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
vcsmd.f90
|
ttol => tolp
|
2005-01-21 15:06:22 +00:00 |
vcsubs.f90
|
ttol => tolp
|
2005-01-21 15:06:22 +00:00 |
vhpsi.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
vhpsi_nc.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
vloc_of_g.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
vloc_psi.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
vpack.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
w0gauss.f90
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |
w1gauss.f90
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |
wfcinit.f90
|
k-points parallelisation was not working in the case of occupations from input
|
2005-02-07 06:54:38 +00:00 |
wgauss.f90
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |
write_config_to_file.f90
|
the new punch routine, which writes on the .save file (instead of .pun),
|
2004-05-07 17:21:24 +00:00 |
write_ns.f90
|
Removed references (not yet everywhere) to module basis for those variables already in module ions_base.
|
2004-06-12 13:44:18 +00:00 |
wsweight.f90
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |