| .. |
|
Makefile
|
07 Oct 2004 - a new utility virtual.x has been added to upftools
|
2004-10-07 13:31:54 +00:00 |
|
add_efield.f90
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +00:00 |
|
add_vuspsi.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
addusdens.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
addusforce.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
addusstress.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
allocate_fft.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
allocate_locpot.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
allocate_nlpot.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
allocate_wfc.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
atomic_rho.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
atomic_wfc.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +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
|
Modules becmod, rbecmod (one variable each) merged into a single module
|
2004-06-12 20:37:01 +00:00 |
|
bfgs.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
bp_bess.f
|
*** empty log message ***
|
2003-06-11 20:07:53 +00:00 |
|
bp_c_phase.f90
|
Misc. cleanup; a few redundant routines moved to flib;
|
2004-07-02 16:24:48 +00:00 |
|
bp_calc_btq.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 |
|
bp_dbess.f
|
*** empty log message ***
|
2003-06-11 20:07:53 +00:00 |
|
bp_qvan3.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 |
|
bp_radin.f
|
*** empty log message ***
|
2003-06-11 20:07:53 +00:00 |
|
bp_strings.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
bp_ylm_q.f
|
out-of-bound error in Berry Phase calculation
|
2004-01-14 20:14:07 +00:00 |
|
c_bands.f90
|
Fixed a bug (spotted by Guido) in the diagonalization with occupation-dependent thresholds:
|
2004-07-16 13:25:11 +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
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
ccgdiagg.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
cdiagh.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
cdiaghg.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
cegterg.f90
|
workarounds for g95 bug [Gerardo]
|
2004-10-25 15:26:30 +00:00 |
|
cft3.f90
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +00:00 |
|
cft3s.f90
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +00:00 |
|
cft_3.f90
|
SUN => __SUN
|
2004-09-28 10:07:54 +00:00 |
|
cft_fftw.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
cft_sgi.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
cft_sp.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
cft_sun.f90
|
SUN => __SUN
|
2004-09-28 10:07:54 +00:00 |
|
cft_t3e.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
cfts_3.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
cgramg1.f90
|
oops ...
|
2004-06-26 17:00:02 +00:00 |
|
checkallsym.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +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
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
clean_pw.f90
|
NEB+NEC=bug (fixed)
|
2004-07-06 13:49:28 +00:00 |
|
close_files.f90
|
Fixed several bugs in the routines for "path-optimization":
|
2004-08-23 06:51:19 +00:00 |
|
complex_diis_module.f90
|
Fixed the problem spotted by Jose C. Conesa (PW forum).
|
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.
|
2004-09-27 09:11:56 +00:00 |
|
compute_scf.f90
|
Fixed an error in the output style.
|
2004-10-13 17:23:01 +00:00 |
|
constraints_module.f90
|
Fixed some errors in constrained dynamics.
|
2004-08-25 08:23:30 +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
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
data_structure.f90
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +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
|
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.
|
2004-09-27 09:11:56 +00:00 |
|
divide_et_impera.f90
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +00:00 |
|
dndepsilon.f90
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +00:00 |
|
dndtau.f90
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +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
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +00:00 |
|
dqvan2.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
drhoc.f90
|
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
|
Small modifications of the output format.
|
2004-10-13 16:26:48 +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
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +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
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +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
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +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
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
forces.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +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
|
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 |
|
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 |
|
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
|
Modules becmod, rbecmod (one variable each) merged into a single module
|
2004-06-12 20:37:01 +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
|
Removed references (not yet everywhere) to module basis for those variables already in module ions_base.
|
2004-06-12 13:44:18 +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
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
init_paw_1.f90
|
Add input array rc in efg.x to specify the radius of the augmentation region
|
2004-10-10 16:22:05 +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 several bugs in the routines for "path-optimization":
|
2004-08-23 06:51:19 +00:00 |
|
init_run.f90
|
Fixed several bugs in the routines for "path-optimization":
|
2004-08-23 06:51:19 +00:00 |
|
init_us_1.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +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
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
input.f90
|
Several improvements of the string dynamics.
|
2004-10-13 08:18:15 +00:00 |
|
interpolate.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
io_pot.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
ions.f90
|
More module cleanup : pwcom no longer called in PW/
|
2004-01-24 15:43:09 +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
|
BUG FIXED in NON COLLINEAR case: in non collinear case the inversion symmetry
|
2004-10-11 13:46:01 +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 |
|
lsda_functionals.f90
|
*** empty log message ***
|
2004-08-16 09:27:08 +00:00 |
|
make_pointlists.f90
|
make_pointlists was not working with very strange atomic positions.
|
2004-07-09 13:40:54 +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
|
REAL replaced by DBLE to avoid any problem with the pgi compiler.
|
2004-09-28 10:46:18 +00:00 |
|
mode_group.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
move_ions.f90
|
Fixed some errors in constrained dynamics.
|
2004-08-25 08:23:30 +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
|
XLF workarounds no longer needed (the bug in the compiler has been fixed).
|
2004-09-27 16:02:17 +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
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +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
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +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
|
Fixed several bugs in the routines for "path-optimization":
|
2004-08-23 06:51:19 +00:00 |
|
paw.f90
|
Add input array rc in efg.x to specify the radius of the augmentation region
|
2004-10-10 16:22:05 +00:00 |
|
potinit.f90
|
Fixed several bugs in the routines for "path-optimization":
|
2004-08-23 06:51:19 +00:00 |
|
print_clock_pw.f90
|
More USPP variables moving around
|
2004-06-01 21:22:19 +00:00 |
|
psymrho.f90
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +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
|
XLF workarounds no longer needed (the bug in the compiler has been fixed).
|
2004-09-27 16:02:17 +00:00 |
|
pwscf.f90
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +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
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +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
|
g95 fix
|
2004-08-12 15:48:32 +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 |
|
reset_k_points.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
|
restart.f90
|
07 Oct 2004 - a new utility virtual.x has been added to upftools
|
2004-10-07 13:31:54 +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
|
24 May 2004 density/potential mixing procedure in presence of an electric
|
2004-05-24 16:00:40 +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
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +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 |
|
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 |
|
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
|
Compilation fixes
|
2004-06-10 17:19:58 +00:00 |
|
scala_cdiaghg.f90
|
Compilation fixes
|
2004-06-10 17:19:58 +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
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +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
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +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
|
Fixed a bug in a check perfomed when occupations are read from input.
|
2004-09-20 11:02:54 +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
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +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
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +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 several bugs in the routines for "path-optimization":
|
2004-08-23 06:51:19 +00:00 |
|
stop_pw.f90
|
Fixed a compilation problem (PWNC).
|
2004-08-18 16:53:59 +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
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +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
|
Fixed a bug (spotted by Guido) in the diagonalization with occupation-dependent thresholds:
|
2004-07-16 13:25:11 +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
|
Small output format change requested by Tone
|
2004-09-13 12:16:13 +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 |
|
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
|
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
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +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
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +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 |
|
v_of_rho.f90
|
Fixed a couple of ambiguities:
|
2004-06-11 07:48:24 +00:00 |
|
vcsmd.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +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
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +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
|
Allocation of evc when starting from atomic wavefunctions modified so that evc contain only the real
|
2004-09-14 15:25:27 +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 |
59d48dd531