.. |
Makefile
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
add_efield.f90
|
24 May 2004 density/potential mixing procedure in presence of an electric
|
2004-05-24 16:00:40 +00:00 |
add_vuspsi.f90
|
becp = <beta|psi> allocated only when needed (except in phonon where it is
|
2004-05-11 21:08:21 +00:00 |
addusdens.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
addusforce.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
addusstress.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
allocate_fft.f90
|
cleanup
|
2004-01-17 13:44:31 +00:00 |
allocate_locpot.f90
|
cleanup
|
2004-01-19 21:05:26 +00:00 |
allocate_nlpot.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
allocate_wfc.f90
|
becp = <beta|psi> allocated only when needed (except in phonon where it is
|
2004-05-11 21:08:21 +00:00 |
atomic_rho.f90
|
more noncolinear merge
|
2004-05-13 20:50:14 +00:00 |
atomic_wfc.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
bachel.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
becmod.f90
|
becp = <beta|psi> allocated only when needed (except in phonon where it is
|
2004-05-11 21:08:21 +00:00 |
bfgs.f90
|
References to brilz replaced everywhere by cell_base.
|
2004-04-02 10:30:15 +00:00 |
bp_bess.f
|
*** empty log message ***
|
2003-06-11 20:07:53 +00:00 |
bp_c_phase.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
bp_calc_btq.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
bp_dbess.f
|
*** empty log message ***
|
2003-06-11 20:07:53 +00:00 |
bp_qvan3.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
bp_radin.f
|
*** empty log message ***
|
2003-06-11 20:07:53 +00:00 |
bp_strings.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
bp_ylm_q.f
|
out-of-bound error in Berry Phase calculation
|
2004-01-14 20:14:07 +00:00 |
bp_zgedi.f
|
Check on undefined variables, out-of-bound arrays
|
2004-01-06 10:53:30 +00:00 |
bp_zgefa.f
|
Check on undefined variables, out-of-bound arrays
|
2004-01-06 10:53:30 +00:00 |
c_bands.f90
|
becp = <beta|psi> allocated only when needed (except in phonon where it is
|
2004-05-11 21:08:21 +00:00 |
c_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 |
ccalbec.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
ccgdiagg.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
cdiagh.f90
|
The array of communicators was non necessary (thanks to SdG): removed everywhere.
|
2004-03-24 16:30:44 +00:00 |
cdiaghg.f90
|
- General cleanup.
|
2004-03-29 08:42:37 +00:00 |
cegterg.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 |
cft3.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
cft3s.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
cft_3.f90
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |
cft_fftw.f90
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |
cft_sgi.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
cft_sp.f90
|
- AIX changed in __AIX
|
2003-02-23 11:34:24 +00:00 |
cft_sun.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
cft_t3e.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
cfts_3.f90
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |
cgramg1.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 |
checkallsym.f90
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |
checksym.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
cinitcgg.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
clean_pw.f90
|
becp = <beta|psi> allocated only when needed (except in phonon where it is
|
2004-05-11 21:08:21 +00:00 |
close_files.f90
|
openfil.f90: fixed a bug related to __NEW_PUNCH
|
2004-03-31 17:06:39 +00:00 |
compute_dip.f90
|
24 May 2004 density/potential mixing procedure in presence of an electric
|
2004-05-24 16:00:40 +00:00 |
compute_scf.f90
|
Several minor bugs in the NEB machinery (mainly related to the restart procedure) have been fixed: this required a partial reorganization of the restart-file (prefix.neb) that is no longer compatible with the previous one. Now the restart mechanism is much more robust.
|
2004-05-17 11:41:42 +00:00 |
constraints_module.f90
|
References to brilz replaced everywhere by cell_base.
|
2004-04-02 10:30:15 +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
|
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
|
2004-05-06 13:06:16 +00:00 |
d_matrix.f90
|
First steps in USPP merge between CP and PW:
|
2004-04-13 21:49:51 +00:00 |
data_structure.f90
|
References to brilz replaced everywhere by cell_base.
|
2004-04-02 10:30:15 +00:00 |
davcio.f90
|
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
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
diis_module.f90
|
workarounds for ifort and g95 compiler bugs [Gerardo]
|
2004-05-13 13:13:50 +00:00 |
diropn.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
divide.f90
|
22 apr 2003 All setv statements in PW repalaced by f90 constructs.
|
2003-04-22 16:03:45 +00:00 |
divide_et_impera.f90
|
1) An experimental parallelization of NEB images has been implemented.
|
2004-03-24 09:36:50 +00:00 |
dndepsilon.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
dndtau.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
dprojdepsilon.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
dprojdtau.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
dqvan2.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
drhoc.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
dvloc_of_g.f90
|
Pseudopotential cleanup: vnl => vloc_at
|
2004-04-26 07:25:01 +00:00 |
dynamics.f90
|
References to brilz replaced everywhere by cell_base.
|
2004-04-02 10:30:15 +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
|
24 May 2004 density/potential mixing procedure in presence of an electric
|
2004-05-24 16:00:40 +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
|
References to brilz replaced everywhere by cell_base.
|
2004-04-02 10:30:15 +00:00 |
fftw.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
force_cc.f90
|
More non-collinear cleanup
|
2004-05-09 20:20:00 +00:00 |
force_corr.f90
|
More non-collinear cleanup
|
2004-05-09 20:20:00 +00:00 |
force_ew.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
force_hub.f90
|
2 Apr 2004 A new (experimental) feature is added to LDA+U method.
|
2004-04-02 16:05:17 +00:00 |
force_lc.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
force_us.f90
|
becp = <beta|psi> allocated only when needed (except in phonon where it is
|
2004-05-11 21:08:21 +00:00 |
forces.f90
|
Cleanup: zv moved to module "basis"
|
2004-04-21 17:14:38 +00:00 |
functionals.f90
|
Updated functionals and installation mechanisms, ready for addition
|
2004-05-14 12:55:23 +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
|
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 |
gen_at_dj.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
gen_at_dy.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
gen_us_dj.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
gen_us_dy.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
ggen.f90
|
References to brilz replaced everywhere by cell_base.
|
2004-04-02 10:30:15 +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
|
Added a cut-off on zeta ( ( -1.0 - 1.D-6 ) < zeta < ( 1.0 - 1.D-6 ) ) to prevent the divergences of the correlation part of the PBE potential.
|
2004-05-10 16:13:13 +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_psi.f90
|
Workaround in PW/h_psi.f90 for ifc v.8 (works, only pwcond doesn't)
|
2004-01-28 18:14:17 +00:00 |
hexsym.f90
|
added support for g95
|
2004-05-06 13:06:16 +00:00 |
hinit0.f90
|
Pseudopotential cleanup: vnl => vloc_at
|
2004-04-26 07:25:01 +00:00 |
hinit1.f90
|
References to brilz replaced everywhere by cell_base.
|
2004-04-02 10:30:15 +00:00 |
init_at_1.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
init_ns.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
init_paw_1.f90
|
ndm, mmaxx => ndmx ; 0:ndm => ndmx (starting from 0 no longer needed)
|
2004-04-23 17:10:44 +00:00 |
init_paw_2.f90
|
added support for g95
|
2004-05-06 13:06:16 +00:00 |
init_pool.f90
|
The array of communicators was non necessary (thanks to SdG): removed everywhere.
|
2004-03-24 16:30:44 +00:00 |
init_run.f90
|
General cleanup of the parallelization routines of PWscf: they have all been moved in the para.f90 file.
|
2004-03-15 09:43:02 +00:00 |
init_us_1.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
init_us_2.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
init_vloc.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
input.f90
|
Changes in pw to calculate the Raman tensor via the 2n+1 theorem.
|
2004-05-25 14:22:43 +00:00 |
interpolate.f90
|
More postprocessing is working at Gamma point.
|
2004-03-12 18:38:54 +00:00 |
io_pot.f90
|
The array of communicators was non necessary (thanks to SdG): removed everywhere.
|
2004-03-24 16:30:44 +00:00 |
ions.f90
|
More module cleanup : pwcom no longer called in PW/
|
2004-01-24 15:43:09 +00:00 |
irrek.f90
|
Merged noncolinear and colinear symmetries (routines sgama, irrek).
|
2004-05-21 16:19:20 +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
|
Merged noncolinear and colinear symmetries (routines sgama, irrek).
|
2004-05-21 16:19:20 +00:00 |
lchk_tauxk.f90
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |
linmin.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
lsda_functionals.f90
|
Updated functionals and installation mechanisms, ready for addition
|
2004-05-14 12:55:23 +00:00 |
memory.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
mix_pot.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
mix_rho.f90
|
Fixed a severe bug in the mixing of spin polarized systems with the local-TF screening (highlighted by SdG). The bug is also present in the web version.
|
2004-05-13 09:41:53 +00:00 |
mode_group.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
move_ions.f90
|
Ambiguous definition of bfgs removed
|
2004-05-25 06:56:51 +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 |
neb_routines.f90
|
- Almost all neb routines moved to Modules
|
2004-03-15 00:08:26 +00:00 |
new_ns.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
newd.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
noncol.f90
|
Merged noncolinear and colinear symmetries (routines sgama, irrek).
|
2004-05-21 16:19:20 +00:00 |
ns_adj.f90
|
14 feb 2004 LDA+U: variable starting_ns_eigenvalue has been added in
|
2004-02-14 08:39:34 +00:00 |
openfil.f90
|
Cleanup.
|
2004-05-17 06:28:37 +00:00 |
ortho.f90
|
becp = <beta|psi> allocated only when needed (except in phonon where it is
|
2004-05-11 21:08:21 +00:00 |
orthoatwfc.f90
|
becp = <beta|psi> allocated only when needed (except in phonon where it is
|
2004-05-11 21:08:21 +00:00 |
output_tau.f90
|
A new check has been added in move_ions in the case of BFGS+LSDA: if when the convergence is achieved the absolute magnetization (computed in electrons and now saved in the module lsda_mod) is less than 1.D-8 a new scf cycle is performed starting from atomic potential and wcfs and the BFGS convergence is checked again. To be tested.
|
2004-05-21 11:15:39 +00:00 |
para.f90
|
Yet another bug in para.f90
|
2004-03-24 17:46:48 +00:00 |
paw.f90
|
ndm, mmaxx => ndmx ; 0:ndm => ndmx (starting from 0 no longer needed)
|
2004-04-23 17:10:44 +00:00 |
potinit.f90
|
24 May 2004 density/potential mixing procedure in presence of an electric
|
2004-05-24 16:00:40 +00:00 |
print_clock_pw.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 |
psymrho.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
punch.f90
|
the new punch routine, which writes on the .save file (instead of .pun),
|
2004-05-07 17:21:24 +00:00 |
pw_gemm.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
pwcom.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
pwscf.f90
|
A new check has been added in move_ions in the case of BFGS+LSDA: if when the convergence is achieved the absolute magnetization (computed in electrons and now saved in the module lsda_mod) is less than 1.D-8 a new scf cycle is performed starting from atomic potential and wcfs and the BFGS convergence is checked again. To be tested.
|
2004-05-21 11:15:39 +00:00 |
qvan2.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
rbecmod.f90
|
becp = <beta|psi> allocated only when needed (except in phonon where it is
|
2004-05-11 21:08:21 +00:00 |
rdiaghg.f90
|
The array of communicators was non necessary (thanks to SdG): removed everywhere.
|
2004-03-24 16:30:44 +00:00 |
read_conf_from_file.f90
|
References to brilz replaced everywhere by cell_base.
|
2004-04-02 10:30:15 +00:00 |
read_file.f90
|
becp = <beta|psi> allocated only when needed (except in phonon where it is
|
2004-05-11 21:08:21 +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
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
readnewvan.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
readvan.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
regterg.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 |
remove_atomic_rho.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
reset_k_points.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
restart.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +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
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
restart_in_ions.f90
|
24 May 2004 density/potential mixing procedure in presence of an electric
|
2004-05-24 16:00:40 +00:00 |
rgen.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
rho2zeta.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
rotate_wfc.f90
|
Cleanup. Only one auxiliary vector is used (instead of both hpsi and spsi).
|
2004-02-10 08:43:32 +00:00 |
rotate_wfc_gamma.f90
|
Cleanup. Only one auxiliary vector is used (instead of both hpsi and spsi).
|
2004-02-10 08:43:32 +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
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +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
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +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
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
scala_cdiaghg.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +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
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +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
|
minor changes in LDA+U and formatting
|
2003-02-25 13:43:33 +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
|
more pseudopotential cleanup
|
2004-04-27 13:44:55 +00:00 |
set_vrs.f90
|
more noncolinear merge
|
2004-05-13 20:50:14 +00:00 |
setlocal.f90
|
24 May 2004 density/potential mixing procedure in presence of an electric
|
2004-05-24 16:00:40 +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
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +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
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
sgam_at_mag.f90
|
Merged noncolinear and colinear symmetries (routines sgama, irrek).
|
2004-05-21 16:19:20 +00:00 |
sgam_ph.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
sgama.f90
|
minus_q = .false. in non collinear calculation case and other small
|
2004-05-27 14:36:04 +00:00 |
show_memory.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
smallg_q.f90
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |
sph_ind.f90
|
Added licence to the new routines and other small changes.
|
2004-05-03 08:31:38 +00:00 |
spinor.f90
|
Added licence to the new routines and other small changes.
|
2004-05-03 08:31:38 +00:00 |
startup.f90
|
last lost commit fixed
|
2004-05-10 13:36:45 +00:00 |
stop_pw.f90
|
the new punch routine, which writes on the .save file (instead of .pun),
|
2004-05-07 17:21:24 +00:00 |
stres_cc.f90
|
more pseudopotential cleanup
|
2004-04-27 13:44:55 +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
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |
stres_har.f90
|
References to brilz replaced everywhere by cell_base.
|
2004-04-02 10:30:15 +00:00 |
stres_hub.f90
|
2 Apr 2004 A new (experimental) feature is added to LDA+U method.
|
2004-04-02 16:05:17 +00:00 |
stres_knl.f90
|
References to brilz replaced everywhere by cell_base.
|
2004-04-02 10:30:15 +00:00 |
stres_loc.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
stres_us.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
stress.f90
|
Cleanup of duplicated or unimplemented routines in PWNC/
|
2004-05-09 17:05:02 +00:00 |
struct_fact.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
sum_band.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +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
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +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
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
symtns.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
symvect.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
symz.f90
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |
tabd.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +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
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +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
|
24 May 2004 density/potential mixing procedure in presence of an electric
|
2004-05-24 16:00:40 +00:00 |
updathes.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
upf_to_internal.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
usnldiag.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
v_of_rho.f90
|
24 May 2004 density/potential mixing procedure in presence of an electric
|
2004-05-24 16:00:40 +00:00 |
vcsmd.f90
|
References to brilz replaced everywhere by cell_base.
|
2004-04-02 10:30:15 +00:00 |
vcsubs.f90
|
small fix on some formats (1x in place of x) [Gerardo]
|
2004-05-06 11:00:16 +00:00 |
vhpsi.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
vloc_of_g.f90
|
Pseudopotential cleanup: vnl => vloc_at
|
2004-04-26 07:25:01 +00:00 |
vloc_psi.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +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
|
becp = <beta|psi> allocated only when needed (except in phonon where it is
|
2004-05-11 21:08:21 +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
|
small fix on some formats (1x in place of x) [Gerardo]
|
2004-05-06 11:00:16 +00:00 |
wsweight.f90
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |