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sbraccia 7b022ce276 Order in wavefunctions extrapolation made independent from the order in potential extrapolation. 
The input keyword "potential_extrapolation" has been substituted by two separate keywords "pot_extrapolation" and "wfc_extrapolation".
Default values are still 'atomic' for the former and 'none' for the latter. Documentation updated.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1551 c92efa57-630b-4861-b058-cf58834340f0
 		2005-01-10 06:56:14 +00:00
..
Makefile Added optimized support for ALTIX machines - contributed by Martin Hilgeman 2005-01-07 12:57:41 +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
add_vuspsi_nc.f90 Merging of PWNC and PW. pw.x should now work for collinear, 2005-01-05 16:26:09 +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
atomic_wfc_nc.f90 Merging of PWNC and PW. pw.x should now work for collinear, 2005-01-05 16:26:09 +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 Merging of PWNC and PW. Step II. These routines have been merged. 2005-01-05 16:43:26 +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_c_phase.f90 - Berry Phase: ifort 8.1 doesn't like large automatic arrays 2004-12-22 16:07:29 +00:00
bp_calc_btq.f90 Fixed a bug in the way the bessel functions were called. Now example10 works again. 2004-11-24 13:40:59 +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 Merging of PWNC and PW. Step II. These routines have been merged. 2005-01-05 16:43:26 +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
ccalbec_nc.f90 Merging of PWNC and PW. pw.x should now work for collinear, 2005-01-05 16:26:09 +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
ccgdiagg_nc.f90 Merging of PWNC and PW. pw.x should now work for collinear, 2005-01-05 16:26:09 +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
cdiisg_nc.f90 Merging of PWNC and PW. pw.x should now work for collinear, 2005-01-05 16:26:09 +00:00
cegterg.f90 workarounds for g95 bug [Gerardo] 2004-10-25 15:26:30 +00:00
cegterg_nc.f90 Merging of PWNC and PW. pw.x should now work for collinear, 2005-01-05 16:26:09 +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 Oops, nprocp => nproc_pool ... 2005-01-07 13:12:53 +00:00
cft_fftw.f90 Patches from Axel Kohlmayer: 2004-10-26 09:32:48 +00:00
cft_sgi.f90 Added optimized support for ALTIX machines - contributed by Martin Hilgeman 2005-01-07 12:57:41 +00:00
cft_sp.f90 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 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
cgramg1_nc.f90 Merging of PWNC and PW. pw.x should now work for collinear, 2005-01-05 16:26:09 +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
cinitcgg_nc.f90 Merging of PWNC and PW. pw.x should now work for collinear, 2005-01-05 16:26:09 +00:00
clean_pw.f90 NEB+NEC=bug (fixed) 2004-07-06 13:49:28 +00:00
close_files.f90 Order in wavefunctions extrapolation made independent from the order in potential extrapolation. 2005-01-10 06:56:14 +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_rho.f90 Merging of PWNC and PW. Step II. These routines have been merged. 2005-01-05 16:43:26 +00:00
compute_scf.f90 Order in wavefunctions extrapolation made independent from the order in potential extrapolation. 2005-01-10 06:56:14 +00:00
constraints_module.f90 Cleanup of the pwscf molecular dynamics stuff. Velocity rescaling fully implemented. 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 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 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 References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts. 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 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 Merging of PWNC and PW. Step II. These routines have been merged. 2005-01-05 16:43:26 +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 Again on the old parallel variables. 2004-11-04 13:35:00 +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 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 Patches from Axel Kohlmayer: 2004-10-26 09:32:48 +00:00
input.f90 Order in wavefunctions extrapolation made independent from the order in potential extrapolation. 2005-01-10 06:56:14 +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 Added optimized support for ALTIX machines - contributed by Martin Hilgeman 2005-01-07 12:57:41 +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 Merging of PWNC and PW. Step II. These routines have been merged. 2005-01-05 16:43:26 +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 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
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 Small bug in readfile_config when restarting without a "*.save" file 2004-12-14 16:18:42 +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 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 iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used 2004-12-10 15:20:46 +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 several bugs in the routines for "path-optimization": 2004-08-23 06:51:19 +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 Merging of PWNC and PW. Step II. These routines have been merged. 2005-01-05 16:43:26 +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 Misc minor fixes from Axel Kohlmeyer 2004-12-20 10:04:00 +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 Order in wavefunctions extrapolation made independent from the order in potential extrapolation. 2005-01-10 06:56:14 +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 Fixed a couple of ambiguities: 2004-06-11 07:48:24 +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 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
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 Merging of PWNC and PW. Step II. These routines have been merged. 2005-01-05 16:43:26 +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