..
Makefile
Merging of gradcorr.f90 and gradcorr_nc.f90.
2005-08-24 16:47:19 +00:00
add_bfield.f90
Constrained_magnetization='total' now works also with charge mixing.
2005-05-24 14:11:17 +00:00
add_efield.f90
Bug fix: plot_num=12 was not working.
2005-03-30 15:44:17 +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
- variable nh "used" two time, this make alpha compiler complaining
2005-04-14 21:48:16 +00:00
addusdens.f90
variable "okvan" moved to module "uspp" + minor cleanup
2005-03-28 13:55:19 +00:00
addusforce.f90
variable "okvan" moved to module "uspp" + minor cleanup
2005-03-28 13:55:19 +00:00
addusstress.f90
variable "okvan" moved to module "uspp" + minor cleanup
2005-03-28 13:55:19 +00:00
allocate_fft.f90
More cleanup of the mixing
2005-06-01 19:12:25 +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
variable "okvan" moved to module "uspp" + minor cleanup
2005-03-28 13:55:19 +00:00
allocate_wfc.f90
new PW feature:
2005-03-17 14:47:46 +00:00
atomic_rho.f90
- do not set to zero the negative part of the charge density
2005-05-27 12:52:50 +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
becmod.f90
Merging of PWNC and PW. Step II. These routines have been merged.
2005-01-05 16:43:26 +00:00
bfgs.f90
seqopn.f90 and diropn.f90 modified in such a way that the name of
2005-06-17 13:27:38 +00:00
bp_c_phase.f90
Added copyright notice where missing (please check)
2005-03-21 14:01:19 +00:00
bp_calc_btq.f90
Added copyright notice where missing (please check)
2005-03-21 14:01:19 +00:00
bp_qvan3.f90
more end --> end subroutine [Gerardo]
2005-05-12 15:19:08 +00:00
bp_radin.f
*** empty log message ***
2003-06-11 20:07:53 +00:00
bp_strings.f90
Added copyright notice where missing (please check)
2005-03-21 14:01:19 +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
EXX: Gamma-specific part implemented,
2005-08-17 08:43:37 +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
c_phase_field.f90
Added electric field (berry phase style)
2005-08-16 12:04:34 +00:00
ccalbec.f90
ZGEMM and DGEMM replaced by ZGEMV and DGEMV in the case of matrix vector multiplication.
2005-04-08 15:22:02 +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
Added electric field (berry phase style)
2005-08-16 12:04:34 +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
increase lwork by 1, fixes SUNperf bug [Gerardo]
2005-02-28 15:13:14 +00:00
cdiisg_nc.f90
variable "okvan" moved to module "uspp" + minor cleanup
2005-03-28 13:55:19 +00:00
cegterg.f90
Added electric field (berry phase style)
2005-08-16 12:04:34 +00:00
cft3.f90
Cleanup: f_defs.h should be included before the definition or use of cpp macros
2005-06-06 22:38:32 +00:00
cft3s.f90
Cleanup: f_defs.h should be included before the definition or use of cpp macros
2005-06-06 22:38:32 +00:00
cft_3.f90
more end --> end subroutine [Gerardo]
2005-05-12 15:19:08 +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
Added electric field (berry phase style)
2005-08-16 12:04:34 +00:00
clean_pw.f90
Fixed some bugs in the code for the computation of free energy barriers.
2005-06-13 16:36:29 +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_fes_grads.f90
Cleanup of unused variables.
2005-07-18 02:56:45 +00:00
compute_rho.f90
more end --> end subroutine [Gerardo]
2005-05-12 15:19:08 +00:00
compute_scf.f90
Fixed a severe bug in the NEB restart procedure. The broyden optimiser has been made
2005-07-16 15:15:33 +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
Cleanup. Fixed some problems related to velocity rescaling.
2005-08-23 15:50:05 +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
seqopn.f90 and diropn.f90 modified in such a way that the name of
2005-06-17 13:27:38 +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
EXX & PARA: undefined variables define
2005-08-18 09:37:01 +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_of_k.f90
Added copyright notice where missing (please check)
2005-03-21 14:01:19 +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
Cleanup. Fixed some problems related to velocity rescaling.
2005-08-23 15:50:05 +00:00
efermig.f90
Small changes, the routines were not compiling.
2005-03-17 16:19:38 +00:00
efermit.f90
Small changes, the routines were not compiling.
2005-03-17 16:19:38 +00:00
electrons.f90
EXX: Gamma-specific part implemented,
2005-08-17 08:43:37 +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
exx.f90
EXX: Gamma-specific part implemented,
2005-08-17 08:43:37 +00:00
fftw.f90
module allocate, calls to mallocate, mfree removed
2003-02-07 16:04:36 +00:00
force_cc.f90
V_of_rho and v_of_rho_nc merged.
2005-03-29 09:05:42 +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
seqopn.f90 and diropn.f90 modified in such a way that the name of
2005-06-17 13:27:38 +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
more end --> end subroutine [Gerardo]
2005-05-12 15:19:08 +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
Merging of gradcorr.f90 and gradcorr_nc.f90.
2005-08-24 16:47:19 +00:00
gweights.f90
new PW feature:
2005-03-17 14:47:46 +00:00
h_1psi.f90
ZGEMM and DGEMM replaced by ZGEMV and DGEMV in the case of matrix vector multiplication.
2005-04-08 15:22:02 +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_epsi_her.f90
Added electric field (berry phase style)
2005-08-16 12:04:34 +00:00
h_psi.f90
EXX: Gamma-specific part implemented,
2005-08-17 08:43:37 +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
variable "okvan" moved to module "uspp" + minor cleanup
2005-03-28 13:55:19 +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
Do not allow nqlc to be set to less than 0 if there are only local
2005-06-08 10:12:58 +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
Added electric field (berry phase style)
2005-08-16 12:04:34 +00:00
interpolate.f90
Patches from Axel Kohlmayer:
2004-10-26 09:32:48 +00:00
io_pot.f90
seqopn.f90 and diropn.f90 modified in such a way that the name of
2005-06-17 13:27:38 +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
new PW feature:
2005-03-17 14:47:46 +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
Added copyright notice where missing (please check)
2005-03-21 14:01:19 +00:00
memory.f90
More cleanup of the mixing
2005-06-01 19:12:25 +00:00
mix_pot.f90
seqopn.f90 and diropn.f90 modified in such a way that the name of
2005-06-17 13:27:38 +00:00
mix_rho.f90
seqopn.f90 and diropn.f90 modified in such a way that the name of
2005-06-17 13:27:38 +00:00
mode_group.f90
Patches from Axel Kohlmayer:
2004-10-26 09:32:48 +00:00
move_ions.f90
Fixed an error in the printout.
2005-07-11 13:16:35 +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
variable "okvan" moved to module "uspp" + minor cleanup
2005-03-28 13:55:19 +00:00
noncol.f90
Introduced some experimental constraints on the magnetization.
2005-03-18 10:42:56 +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
Added electric field (berry phase style)
2005-08-16 12:04:34 +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
seqopn.f90 and diropn.f90 modified in such a way that the name of
2005-06-17 13:27:38 +00:00
print_clock_pw.f90
more changes to the EXX part
2005-08-08 14:56:35 +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
- added a subroutine to write the charge density in XML plane by plane
2005-08-26 09:28:33 +00:00
pw_gemm.f90
ZGEMM and DGEMM replaced by ZGEMV and DGEMV in the case of matrix vector multiplication.
2005-04-08 15:22:02 +00:00
pw_restart.f90
- added a subroutine to write the charge density in XML plane by plane
2005-08-26 09:28:33 +00:00
pwcom.f90
Added electric field (berry phase style)
2005-08-16 12:04:34 +00:00
pwscf.f90
Cleanup. Fixed some problems related to velocity rescaling.
2005-08-23 15:50:05 +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
rcgdiagg.f90
cinitcgg_nc removed. Fixed a couple of bugs in the cg diagonalisation.
2005-04-15 16:17:35 +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
First (tentative) version of the XML punch-file. Not yet ready to be used.
2005-06-28 15:50:30 +00:00
read_file.f90
seqopn.f90 and diropn.f90 modified in such a way that the name of
2005-06-17 13:27:38 +00:00
read_ncpp.f90
- makefile update after yesterday changes
2005-08-09 07:34:23 +00:00
read_pseudo.f90
Added copyright notice where missing (please check)
2005-03-21 14:01:19 +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
- makefile update after yesterday changes
2005-08-09 07:34:23 +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
lrot must be logical [Gerardo]
2005-03-31 11:07:34 +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
more end --> end subroutine [Gerardo]
2005-05-12 15:19:08 +00:00
reset_k_points.f90
PW, Gamma and NEB are now unified.
2003-12-10 14:57:07 +00:00
restart.f90
seqopn.f90 and diropn.f90 modified in such a way that the name of
2005-06-17 13:27:38 +00:00
restart_from_file.f90
seqopn.f90 and diropn.f90 modified in such a way that the name of
2005-06-17 13:27:38 +00:00
restart_in_electrons.f90
seqopn.f90 and diropn.f90 modified in such a way that the name of
2005-06-17 13:27:38 +00:00
restart_in_ions.f90
seqopn.f90 and diropn.f90 modified in such a way that the name of
2005-06-17 13:27:38 +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
rinitcgg.f90
BLAS level 1 replaced by BLAS level 2.
2005-04-15 16:19:44 +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
ZGEMM and DGEMM replaced by ZGEMV and DGEMV in the case of matrix vector multiplication.
2005-04-08 15:22:02 +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
ZGEMM and DGEMM replaced by ZGEMV and DGEMV in the case of matrix vector multiplication.
2005-04-08 15:22:02 +00:00
s_psi_nc.f90
variable "okvan" moved to module "uspp" + minor cleanup
2005-03-28 13:55:19 +00:00
save_in_cbands.f90
seqopn.f90 and diropn.f90 modified in such a way that the name of
2005-06-17 13:27:38 +00:00
save_in_electrons.f90
seqopn.f90 and diropn.f90 modified in such a way that the name of
2005-06-17 13:27:38 +00:00
save_in_ions.f90
seqopn.f90 and diropn.f90 modified in such a way that the name of
2005-06-17 13:27:38 +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
seqopn.f90 and diropn.f90 modified in such a way that the name of
2005-06-17 13:27:38 +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
Added copyright notice where missing (please check)
2005-03-21 14:01:19 +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
more EXX experimental stuff
2005-06-27 13:11:33 +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
Bug fix: plot_num=12 was not working.
2005-03-30 15:44:17 +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
EXX: Gamma-specific part implemented,
2005-08-17 08:43:37 +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
more end --> end function [Gerardo]
2005-05-17 17:07:57 +00:00
spinor.f90
more end --> end function [Gerardo]
2005-05-17 17:07:57 +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_run.f90
Added electric field (berry phase style)
2005-08-16 12:04:34 +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
added Blyp+(nspin=2) case in the stress calculation.
2005-04-08 14:51:37 +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
seqopn.f90 and diropn.f90 modified in such a way that the name of
2005-06-17 13:27:38 +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
EXX: Gamma-specific part implemented,
2005-08-17 08:43:37 +00:00
sumkg.f90
new PW feature:
2005-03-17 14:47:46 +00:00
sumkt.f90
Call to subroutine tweights was not updated after recent changes.
2005-05-24 17:17:27 +00:00
summary.f90
The new subroutine flush_unit() is used everywhere. C.S.
2005-05-25 02:58:35 +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
more end --> end subroutine [Gerardo]
2005-05-12 15:19:08 +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
Call to subroutine tweights was not updated after recent changes.
2005-05-24 17:17:27 +00:00
update_pot.f90
seqopn.f90 and diropn.f90 modified in such a way that the name of
2005-06-17 13:27:38 +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
- makefile update after yesterday changes
2005-08-09 07:34:23 +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
Merging of gradcorr.f90 and gradcorr_nc.f90.
2005-08-24 16:47:19 +00:00
vcsmd.f90
seqopn.f90 and diropn.f90 modified in such a way that the name of
2005-06-17 13:27:38 +00:00
vcsubs.f90
- force starting charge to be nonnegative
2005-04-13 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
Bug Fix in LDA+U:
2005-08-17 13:59:17 +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
Added copyright notice where missing (please check)
2005-03-21 14:01:19 +00:00