..
Makefile
- bug fix: charge density incorrectly read in lsda case
2006-05-03 21:08:23 +00:00
a2fmod.f90
- Electron-phonon calculation with the new (Malgorzata) algorithm should
2006-04-05 13:15:37 +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
The augmentation part of the magnetization and the magnetic field screening
2006-06-06 15:05:02 +00:00
addusforce.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
addusstress.f90
Stress in the noncollinear/spin-orbit case added.
2006-02-10 15:02:48 +00:00
allocate_fft.f90
1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
2006-07-07 20:16:45 +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
Replaced several allocations with fixed dimensions with dimensions
2006-03-03 14:19:17 +00:00
allocate_wfc.f90
Restart with new format works (sort of: charge density and wavefunctions
2006-01-30 16:17:30 +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
Small bug fix: vanishing components of the starting wavefunctions were not set
2006-06-13 15:35:58 +00:00
becmod.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
bp_c_phase.f90
Replaced several allocations with fixed dimensions with dimensions
2006-03-03 14:19:17 +00:00
bp_calc_btq.f90
Replaced several allocations with fixed dimensions with dimensions
2006-03-03 14:19:17 +00:00
bp_qvan3.f90
Replaced several allocations with fixed dimensions with dimensions
2006-03-03 14:19:17 +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
Avoid that a phonon run stops during bands calculation.
2006-07-06 14:07:16 +00:00
c_gemm.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
c_phase_field.f90
Replaced several allocations with fixed dimensions with dimensions
2006-03-03 14:19:17 +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
Cleanup. C.S.
2006-02-03 20:23:08 +00:00
cdiagh.f90
__AIX (IBM machines with essl) split into __AIX and __ESSL
2006-03-16 18:04:33 +00:00
cdiaghg.f90
cleanup of unused scalapack routines + misc cleanup
2006-03-22 16:33:27 +00:00
cdiisg_nc.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
cegterg.f90
Fixed an array out of bound in Gram-Schmidt. Cleanup of parallel Davidson.
2006-05-01 22:14:22 +00:00
cft3.f90
Added __USE_3D_FFT option for testing purposes. In serial execution, it
2006-02-21 16:15:32 +00:00
cft3s.f90
Added support for Intel MKL v.8 FFTs (courtesy of Nicolas Lacorne).
2006-06-23 15:47:59 +00:00
cgramg1.f90
Parallel Davidson is tested only for nbndx > 200. Some additional cleanup.
2006-05-04 14:33:25 +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
1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
2006-07-07 20:16:45 +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 few bugs related to istep initialization: since it counts the number of
2006-06-22 20:19:50 +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 few bugs in meta-dynamics calculation (related to recent modifications of
2006-06-22 13:17:58 +00:00
compute_rho.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
compute_scf.f90
Another bug-fix related to the istep initialization. C.S.
2006-06-23 18:54:55 +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
All functions used to generate random number collected in a single module. Added two routines
2006-01-25 04:24:49 +00:00
data_structure.f90
- changes needed for blue gene porting
2006-03-05 23:02:36 +00:00
davcio.f90
Fixed a minor bug in one of the error messages. C.S.
2006-04-01 22:27:38 +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
The check for the presence of charge density file
2006-05-12 15:01:32 +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
Replaced several allocations with fixed dimensions with dimensions
2006-03-03 14:19:17 +00:00
drhoc.f90
Variable "msh" was set in many places but not in all cases
2006-03-14 10:59:14 +00:00
dvloc_of_g.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
dynamics_module.f90
Fixed few bugs in meta-dynamics calculation (related to recent modifications of
2006-06-22 13:17:58 +00:00
efermig.f90
13.6058 => rytoev
2006-06-16 10:29:09 +00:00
efermit.f90
13.6058 => rytoev
2006-06-16 10:29:09 +00:00
electrons.f90
1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
2006-07-07 20:16:45 +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
mispelled variable... sorry
2006-02-09 08:44:04 +00:00
fftw.f90
module allocate, calls to mallocate, mfree removed
2003-02-07 16:04:36 +00:00
force_cc.f90
1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
2006-07-07 20:16:45 +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
Added a logical flag (remove_rigid_rot) used to remove the total torque acting
2006-06-15 14:27:14 +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
Replaced several allocations with fixed dimensions with dimensions
2006-03-03 14:19:17 +00:00
gen_us_dy.f90
Replaced several allocations with fixed dimensions with dimensions
2006-03-03 14:19:17 +00:00
get_locals.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
ggen.f90
Added __USE_3D_FFT option for testing purposes. In serial execution, it
2006-02-21 16:15:32 +00:00
gk_sort.f90
oops ...
2005-08-31 03:19:07 +00:00
gradcorr.f90
1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
2006-07-07 20:16:45 +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
Replaced several allocations with fixed dimensions with dimensions
2006-03-03 14:19:17 +00:00
h_psi.f90
Cleanup. C.S.
2006-04-01 22:28:29 +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
Cleanup. C.S.
2006-01-05 17:30:30 +00:00
hinit1.f90
The ionic configuration was written in the wrong place, compromising the
2006-04-02 00:33:26 +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_run.f90
Cleanup of unused variables. C.S.
2006-06-22 13:21:17 +00:00
init_us_1.f90
Replaced several allocations with fixed dimensions with dimensions
2006-03-03 14:19:17 +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
Cleanup of unused variables. C.S.
2006-06-22 13:21:17 +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_rho_xml.f90
Various fixes for compilation on Alphas (courtesy of Giovanni Cantele)
2006-05-18 16:09:47 +00:00
ions.f90
Restart file was saved twice at convergence. C.S.
2006-04-13 14:08:06 +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
mix_pot.f90
ireduce => mp_sum
2006-03-31 19:07:15 +00:00
mix_rho.f90
1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
2006-07-07 20:16:45 +00:00
mode_group.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
move_ions.f90
Cleanup of unused variables. C.S.
2006-06-22 13:21:17 +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
Restart with new format works (sort of: charge density and wavefunctions
2006-01-30 16:17:30 +00:00
new_ns.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
newd.f90
Added missing bcast of the tqr variable. Cleanup of newd_nc.
2006-06-27 16:06:52 +00:00
noncol.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
ns_adj.f90
Added support for Intel MKL v.8 FFTs (courtesy of Nicolas Lacorne).
2006-06-23 15:47:59 +00:00
openfil.f90
Old file format and related files deleted, makefiles updated accordingly
2006-03-23 11:00:52 +00:00
ortho.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
orthoatwfc.f90
LDA+U: original version of orthoatmwfc (where normalization of atomic-wfc is not enforced) is reintroduced. Forces and stresses are again consistent.
2006-04-27 08:40:16 +00:00
output_tau.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
para.f90
ireduce => mp_sum
2006-03-31 19:07:15 +00:00
paw.f90
makefile and module usaghe updated
2006-03-07 13:59:02 +00:00
potinit.f90
1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
2006-07-07 20:16:45 +00:00
print_clock_pw.f90
Parallel Davidson available again. C.S.
2006-05-03 02:49:52 +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
Always save current estimate for rho during self-consistency.
2006-06-30 15:07:17 +00:00
pw_gemm.f90
Cleanup. C.S.
2006-04-01 22:28:29 +00:00
pw_restart.f90
- Two misplaced iotk_close was causing PP to give it up when
2006-07-12 22:19:52 +00:00
pwcom.f90
1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
2006-07-07 20:16:45 +00:00
pwscf.f90
Fixed two bugs (one related to the removal of the prefix.md file, the other to
2006-06-07 02:01:57 +00:00
qvan2.f90
Replaced several allocations with fixed dimensions with dimensions
2006-03-03 14:19:17 +00:00
rcgdiagg.f90
Bug in CG at gamma: wrong dimensions in a couple of reduce. C.S.
2006-04-12 14:52:44 +00:00
rdiagh.f90
__AIX (IBM machines with essl) split into __AIX and __ESSL
2006-03-16 18:04:33 +00:00
rdiaghg.f90
__AIX (IBM machines with essl) split into __AIX and __ESSL
2006-03-16 18:04:33 +00:00
read_conf_from_file.f90
The ionic configuration was written in the wrong place, compromising the
2006-04-02 00:33:26 +00:00
read_file.f90
1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
2006-07-07 20:16:45 +00:00
read_ncpp.f90
Variable "msh" was set in many places but not in all cases
2006-03-14 10:59:14 +00:00
readin.f90
Bug fix: with the old pseudopotentials format, zv was not passed from
2006-07-07 08:37:36 +00:00
real_diis_module.f90
Fixed few bugs related to istep initialization: since it counts the number of
2006-06-22 20:19:50 +00:00
realus.f90
newd_r generalized to the noncolinear/spin-orbit case. Now it can be tested
2006-06-28 16:45:02 +00:00
regterg.f90
Fixed an array out of bound in Gram-Schmidt. Cleanup of parallel Davidson.
2006-05-01 22:14:22 +00:00
remove_atomic_rho.f90
- bug fix: charge density incorrectly read in lsda case
2006-05-03 21:08:23 +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_from_file.f90
- Variable cell: use Cesar Da Silva's version of the damping algorithm
2006-02-01 17:56:16 +00:00
restart_in_electrons.f90
error (..., -1) => infomsg
2005-08-30 16:27:58 +00:00
restart_in_ions.f90
1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
2006-07-07 20:16:45 +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
Bug in CG at gamma: wrong dimensions in a couple of reduce. C.S.
2006-04-12 14:52:44 +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
scale_h.f90
Replaced several allocations with fixed dimensions with dimensions
2006-03-03 14:19:17 +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_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
1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
2006-07-07 20:16:45 +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
In a 'bands' calculation, reads the Fermi energy from data-file.xml before
2006-05-29 08:13:39 +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
- init_pool moved to mp_global (it is now used by CP too)
2006-03-26 17:14:44 +00:00
stop_run.f90
Cleanup of unused variables. C.S.
2006-06-22 13:21:17 +00:00
stres_cc.f90
1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
2006-07-07 20:16:45 +00:00
stres_ewa.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
stres_gradcorr.f90
1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
2006-07-07 20:16:45 +00:00
stres_har.f90
Stress in the noncollinear/spin-orbit case added.
2006-02-10 15:02:48 +00:00
stres_hub.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
stres_knl.f90
Stress in the noncollinear/spin-orbit case added.
2006-02-10 15:02:48 +00:00
stres_loc.f90
- fix for NLCC contribution to forces and stress
2006-04-18 07:33:11 +00:00
stres_us.f90
Yet another bug in stress: LSDA + Gamma point
2006-03-16 13:19:33 +00:00
stress.f90
Stress in the noncollinear/spin-orbit case added.
2006-02-10 15:02:48 +00:00
struct_fact.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
sum_band.f90
Fixed a bug in the definition of the diagonalization thresholds for empty
2006-04-24 17:32:08 +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
ireduce => mp_sum
2006-03-31 19:07:15 +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
corrected a typo for Cobalt in tabd.f90
2006-02-16 08:02:36 +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
1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
2006-07-07 20:16:45 +00:00
updathes.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
upf_to_internal.f90
oops, lloc is NOT written into UPF pseudopotentials...
2006-04-27 16:19:24 +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
1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
2006-07-07 20:16:45 +00:00
vcsmd.f90
Fixed few bugs related to istep initialization: since it counts the number of
2006-06-22 20:19:50 +00:00
vcsubs.f90
- Variable cell: use Cesar Da Silva's version of the damping algorithm
2006-02-01 17:56:16 +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
Fixed a bug related to the opening and closing of the wavefunctions unit
2006-03-13 17:21:46 +00:00
wgauss.f90
- group communicator variable substituted with intra_image_comm,
2006-03-23 09:19:43 +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