.. |
Makefile
|
input variables tot_magnetization and multiplicity were added to pw.x [silviu]
|
2006-01-01 12:16:46 +00:00 |
a2fmod.f90
|
Electron-phonon calculation using Malgorzata's technique
|
2005-12-28 10:49:03 +00:00 |
add_bfield.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
add_efield.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
add_vuspsi.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
add_vuspsi_nc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
addusdens.f90
|
realus now compile in parallel
|
2005-12-01 11:09:42 +00:00 |
addusforce.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
addusstress.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +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
|
Bands.x calculates the expectation value of the spin operator on each
|
2005-11-07 11:07:36 +00:00 |
allocate_wfc.f90
|
new PW feature:
|
2005-03-17 14:47:46 +00:00 |
atomic_rho.f90
|
- Minor changes to output: warnings only where appropriate
|
2005-10-06 18:16:17 +00:00 |
atomic_wfc.f90
|
- Minor changes to output: warnings only where appropriate
|
2005-10-06 18:16:17 +00:00 |
atomic_wfc_nc.f90
|
Added the possibility to mix scalar relativistic and fully relativistic
|
2005-12-21 16:30:00 +00:00 |
becmod.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
bp_c_phase.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
bp_calc_btq.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +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
|
The current index of k-point, used in exact-exchange and electric-field
|
2005-10-20 07:34:39 +00:00 |
c_gemm.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
c_phase_field.f90
|
Changed nberrycic--->nberrycyc
|
2005-10-25 23:17:05 +00:00 |
ccalbec.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
ccalbec_nc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
ccgdiagg.f90
|
The current index of k-point, used in exact-exchange and electric-field
|
2005-10-20 07:34:39 +00:00 |
cdiagh.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
cdiaghg.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
cdiisg_nc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
cegterg.f90
|
The current index of k-point, used in exact-exchange and electric-field
|
2005-10-20 07:34:39 +00:00 |
cft3.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
cft3s.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
cft_3.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
cft_fftw.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
cft_sgi.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
cft_sp.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
cft_sun.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
cft_t3e.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
cfts_3.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
cgramg1.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
cgramg1_nc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
checkallsym.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
checksym.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
cinitcgg.f90
|
The current index of k-point, used in exact-exchange and electric-field
|
2005-10-20 07:34:39 +00:00 |
clean_pw.f90
|
chdens.x merged into pp.x - all functionalities are still there
|
2005-09-13 20:30:18 +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
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
compute_dip.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
compute_fes_grads.f90
|
Fixed some bugs in the restarting procedure of meta-dynamics. C.S.
|
2005-12-09 03:50:04 +00:00 |
compute_rho.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
compute_scf.f90
|
Extensive clean-up and reorganisation of the routines for the calculation
|
2005-09-17 02:35:57 +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
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
cubicsym.f90
|
The names of two symmetry operations were wrong. (Contributed by R. Mazzarello)
|
2005-11-15 16:52:08 +00:00 |
d_matrix.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
data_structure.f90
|
error (..., -1) => infomsg
|
2005-08-30 16:27:58 +00:00 |
davcio.f90
|
error (..., -1) => infomsg
|
2005-08-30 16:27:58 +00:00 |
deriv_drhoc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
diis_base.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +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
|
More small changes to funct module, some clean up of the EXX part.
|
2005-11-04 11:47:42 +00:00 |
dndepsilon.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
dndtau_of_k.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
dprojdepsilon.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
dprojdtau.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
dqvan2.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
drhoc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
dvloc_of_g.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
dynamics.f90
|
Bug in the MD output (PW only): the time step was printed out in ps instead of fs.
|
2005-12-09 16:01:45 +00:00 |
efermig.f90
|
Minor cleanup
|
2005-12-28 16:36:43 +00:00 |
efermit.f90
|
Minor cleanup
|
2005-12-28 16:36:43 +00:00 |
electrons.f90
|
The printed HOMO LUMO levels were not correct with fixed occupations.
|
2006-01-03 15:13:22 +00:00 |
enfdos.f90
|
oops...
|
2005-12-28 11:04:27 +00:00 |
eqvect.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
error_handler.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
estimate.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
ewald.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
ewald_dipole.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
exx.f90
|
EXX minor cleanup and parallel implementation
|
2005-12-09 13:08:33 +00:00 |
fftw.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
force_cc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
force_corr.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
force_ew.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
force_hub.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
force_lc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
force_us.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
forces.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
g_psi.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
g_psi_mod.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
g_psi_nc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
gen_at_dj.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
gen_at_dy.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
gen_us_dj.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
gen_us_dy.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
get_locals.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
ggen.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
gk_sort.f90
|
oops ...
|
2005-08-31 03:19:07 +00:00 |
gradcorr.f90
|
vtxc, etxc variables are intent(inout)
|
2005-11-22 08:07:25 +00:00 |
gweights.f90
|
Do not stop if Fermi energy cannot be calculated in a non scf run:
|
2005-09-14 13:54:24 +00:00 |
h_1psi.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
h_1psi_nc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
h_epsi_her.f90
|
The current index of k-point, used in exact-exchange and electric-field
|
2005-10-20 07:34:39 +00:00 |
h_psi.f90
|
More small changes to funct module, some clean up of the EXX part.
|
2005-11-04 11:47:42 +00:00 |
h_psi_nc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
hexsym.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
hinit0.f90
|
PWscf: defining variable tqr=.true. in system namelist, Augmentations
|
2005-11-30 15:49:59 +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
|
- Minor changes to output: warnings only where appropriate
|
2005-10-06 18:16:17 +00:00 |
init_ns.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
init_paw_1.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
init_paw_2.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +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
|
Added the possibility to mix scalar relativistic and fully relativistic
|
2005-12-21 16:30:00 +00:00 |
init_us_2.f90
|
- few implicit real to integer type conversion made explicit
|
2005-08-31 09:19:39 +00:00 |
init_vloc.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
input.f90
|
variable tot_charge added to the input of pw.x [silviu]
|
2006-01-01 09:17:24 +00:00 |
interpolate.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
inverse_s.f90
|
Changed symmetrization in the non-collinear case.
|
2005-10-21 13:01:42 +00:00 |
io_pot.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
ions.f90
|
old bfgs algorithm removed. C.S.
|
2005-09-27 06:43:44 +00:00 |
irrek.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
iweights.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
kpoint_grid.f90
|
Time reversal symmetry is also exploited in noncollinear spin case (A. Smogunov)
|
2005-11-10 09:09:20 +00:00 |
lchk_tauxk.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
linmin.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
make_pointlists.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
memory.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
mix_pot.f90
|
error (..., -1) => infomsg
|
2005-08-30 16:27:58 +00:00 |
mix_rho.f90
|
error (..., -1) => infomsg
|
2005-08-30 16:27:58 +00:00 |
mode_group.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
move_ions.f90
|
Extensive clean-up and reorganisation of meta-dynamics. The algorithm
|
2005-12-07 04:22:30 +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
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
new_ns.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
newd.f90
|
Added the possibility to mix scalar relativistic and fully relativistic
|
2005-12-21 16:30:00 +00:00 |
noncol.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
ns_adj.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
openfil.f90
|
Renamed input 'nodedir' to 'wfcdir'
|
2005-10-20 20:35:52 +00:00 |
ortho.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
orthoatwfc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
output_tau.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
para.f90
|
EXX minor cleanup and parallel implementation
|
2005-12-09 13:08:33 +00:00 |
paw.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
potinit.f90
|
Small change. Magnetization is printed only when calculated.
|
2005-09-02 07:37:32 +00:00 |
print_clock_pw.f90
|
more changes to the EXX part
|
2005-08-08 14:56:35 +00:00 |
psymrho.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
psymrho_mag.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
punch.f90
|
Electron-phonon calculation using Malgorzata's technique
|
2005-12-28 10:49:03 +00:00 |
pw_gemm.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
pw_restart.f90
|
Other fixes related to the XML restart file. C.S.
|
2005-12-17 21:21:19 +00:00 |
pwcom.f90
|
variable tot_charge added to the input of pw.x [silviu]
|
2006-01-01 09:17:24 +00:00 |
pwscf.f90
|
Stop by user request (prefix.EXIT) was not working for CP. Fixed and reorganised.
|
2005-12-17 17:40:37 +00:00 |
qvan2.f90
|
- few implicit real to integer type conversion made explicit
|
2005-08-31 09:19:39 +00:00 |
rcgdiagg.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
rdiaghg.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
read_conf_from_file.f90
|
Fixed a bug in the restart procedure of variable-cell dynamics: after the swap of at with at_old
|
2005-12-16 23:28:00 +00:00 |
read_file.f90
|
Other fixes related to the XML restart file. C.S.
|
2005-12-17 21:21:19 +00:00 |
read_ncpp.f90
|
More small changes to funct module, some clean up of the EXX part.
|
2005-11-04 11:47:42 +00:00 |
read_pseudo.f90
|
Added copyright notice where missing (please check)
|
2005-03-21 14:01:19 +00:00 |
readin.f90
|
Modules/functionals.f90 modified.
|
2005-11-02 15:42:06 +00:00 |
readnewvan.f90
|
Modules/functionals.f90 modified.
|
2005-11-02 15:42:06 +00:00 |
readvan.f90
|
More small changes to funct module, some clean up of the EXX part.
|
2005-11-04 11:47:42 +00:00 |
real_diis_module.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
realus.f90
|
There was a copy of part of the splinelib module in PW/realus.f90.
|
2005-12-21 15:12:41 +00:00 |
regterg.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
remove_atomic_rho.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
report_mag.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
reset_k_points.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
restart.f90
|
First batch of alpha compilation problems
|
2005-11-21 17:30:07 +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
|
error (..., -1) => infomsg
|
2005-08-30 16:27:58 +00:00 |
restart_in_ions.f90
|
error (..., -1) => infomsg
|
2005-08-30 16:27:58 +00:00 |
rgen.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
rho2zeta.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
rinitcgg.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
rotate_wfc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
rotate_wfc_gamma.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
rotate_wfc_nc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +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
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
s_axis_to_ca.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +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
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
s_psi_nc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
save_in_cbands.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
save_in_electrons.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
save_in_ions.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
scala_cdiag.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
scala_cdiaghg.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
scala_utils.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +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
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +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
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
set_kplusq.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
set_kup_and_kdw.f90
|
More small changes to funct module, some clean up of the EXX part.
|
2005-11-04 11:47:42 +00:00 |
set_rhoc.f90
|
- Minor changes to output: warnings only where appropriate
|
2005-10-06 18:16:17 +00:00 |
set_vrs.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
setlocal.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
setqf.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
setup.f90
|
input variables tot_magnetization and multiplicity were added to pw.x [silviu]
|
2006-01-01 12:16:46 +00:00 |
setupkpt.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
sgam_at.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
sgam_at_mag.f90
|
Time reversal symmetry is also exploited in noncollinear spin case (A. Smogunov)
|
2005-11-10 09:09:20 +00:00 |
sgam_ph.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
sgama.f90
|
Comment
|
2005-11-14 08:50:52 +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
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
sph_ind.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
spinor.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +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
|
Extensive clean-up and reorganisation of meta-dynamics. The algorithm
|
2005-12-07 04:22:30 +00:00 |
stres_cc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
stres_ewa.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
stres_gradcorr.f90
|
More small changes to funct module, some clean up of the EXX part.
|
2005-11-04 11:47:42 +00:00 |
stres_har.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
stres_hub.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
stres_knl.f90
|
In parallel executoin, an unitialized variable was added to nonlocal stress
|
2005-09-22 14:03:29 +00:00 |
stres_loc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
stres_us.f90
|
In parallel executoin, an unitialized variable was added to nonlocal stress
|
2005-09-22 14:03:29 +00:00 |
stress.f90
|
error (..., -1) => infomsg
|
2005-08-30 16:27:58 +00:00 |
struct_fact.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
sum_band.f90
|
Added the possibility to mix scalar relativistic and fully relativistic
|
2005-12-21 16:30:00 +00:00 |
sumkg.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
sumkt.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
summary.f90
|
Time reversal symmetry is also exploited in noncollinear spin case (A. Smogunov)
|
2005-11-10 09:09:20 +00:00 |
swap.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
symrho.f90
|
EXX minor cleanup and parallel implementation
|
2005-12-09 13:08:33 +00:00 |
symrho_mag.f90
|
Time reversal symmetry is also exploited in noncollinear spin case (A. Smogunov)
|
2005-11-10 09:09:20 +00:00 |
symscalar.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
symtns.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
symvect.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
symz.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
tabd.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
trntns.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
trnvecc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
trnvect.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
tweights.f90
|
Do not stop if Fermi energy cannot be calculated in a non scf run:
|
2005-09-14 13:54:24 +00:00 |
update_pot.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
updathes.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
upf_to_internal.f90
|
Added the possibility to mix scalar relativistic and fully relativistic
|
2005-12-21 16:30:00 +00:00 |
usnldiag.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
usnldiag_nc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
v_of_rho.f90
|
More small changes to funct module, some clean up of the EXX part.
|
2005-11-04 11:47:42 +00:00 |
vcsmd.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
vcsubs.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
vhpsi.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
vhpsi_nc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
vloc_of_g.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
vloc_psi.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
vpack.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
w0gauss.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
w1gauss.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
wfcinit.f90
|
The current index of k-point, used in exact-exchange and electric-field
|
2005-10-20 07:34:39 +00:00 |
wgauss.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
write_config_to_file.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
write_ns.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
wsweight.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |