.. |
Makefile
|
More references to removed files
|
2009-07-23 12:18:36 +00:00 |
a2fmod.f90
|
Fixed side effect of yesterdays's changes: neb was no longer working.
|
2008-09-02 08:24:49 +00:00 |
add_bfield.f90
|
- syntax error fixed, please check!
|
2008-08-26 08:26:14 +00:00 |
add_efield.f90
|
correction of a bug introduced with the new treatment of dipolar correction
|
2009-06-27 20:45:51 +00:00 |
add_vuspsi.f90
|
New interface "calbec" for calculation of <beta|psi>. Less clumsy than the
|
2007-12-05 14:14:12 +00:00 |
add_vuspsi_nc.f90
|
New interface "calbec" for calculation of <beta|psi>. Less clumsy than the
|
2007-12-05 14:14:12 +00:00 |
addusdens.f90
|
Futher comments and cleanup.
|
2009-02-12 09:08:46 +00:00 |
addusforce.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
addusstress.f90
|
Cleanup of wavefunction initialization. Since I wasted two hours hunting
|
2007-11-22 14:23:04 +00:00 |
allocate_bp_efield.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
allocate_fft.f90
|
New feature, density counter-charge correction (I.Dabo+N.marzari), added.
|
2008-06-11 10:47:40 +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
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
allocate_wfc.f90
|
new files and modifications needed to extract a TB hamiltonian in order to
|
2009-02-12 08:07:11 +00:00 |
atomic_rho.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
atomic_wfc.f90
|
Variable so(nt) removed: so(nt) -> upf(nt)%has_so.
|
2008-05-15 12:58:11 +00:00 |
average_pp.f90
|
Variable so(nt) removed: so(nt) -> upf(nt)%has_so.
|
2008-05-15 12:58:11 +00:00 |
becmod.f90
|
Changes from May 20th reverted as ATLAS libraries have been fixed.
|
2008-06-18 16:28:37 +00:00 |
bp_c_phase.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
bp_calc_btq.f90
|
Problem fix: the Berry phase routine did not support the US PPs and
|
2008-07-31 14:10:35 +00:00 |
bp_qvan3.f90
|
More Berry cleanup
|
2007-10-30 09:19:39 +00:00 |
bp_strings.f90
|
Removed a double call to the same routine, the first one of the two being
|
2008-01-16 13:36:20 +00:00 |
buffers.f90
|
Tabulators replaced by white spaces (they confuse some compilers).
|
2009-02-17 14:51:24 +00:00 |
c_bands.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
c_phase_field.f90
|
New options for Berry's phase electric field.
|
2008-06-09 16:43:53 +00:00 |
ccgdiagg.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
cdiagh.f90
|
Obscure error messages slightly clarified
|
2008-07-31 15:59:22 +00:00 |
cdiaghg.f90
|
- cleanup of scalapack and other linear algebra subroutines
|
2008-12-08 12:55:54 +00:00 |
cegterg.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
cft3.f90
|
- simplified call tree for 3d fft driver,
|
2007-12-31 11:05:59 +00:00 |
cft3s.f90
|
Minor cleanup in fft. The special case of 3-dimensional "stick" FFT
|
2009-07-24 16:03:57 +00:00 |
checkallsym.f90
|
Subroutine "sgama" split into two pieces, one finding symmetries and the
|
2008-06-18 20:32:03 +00:00 |
checksym.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
clean_pw.f90
|
new files and modifications needed to extract a TB hamiltonian in order to
|
2009-02-12 08:07:11 +00:00 |
close_files.f90
|
new files and modifications needed to extract a TB hamiltonian in order to
|
2009-02-12 08:07:11 +00:00 |
compute_becsum.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
compute_dip.f90
|
definition of volume element corrected
|
2009-07-18 19:06:24 +00:00 |
compute_fes_grads.f90
|
name redirection in moduli should be avoided unless strictly necessary
|
2008-09-05 17:11:25 +00:00 |
compute_qdipol.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
compute_qdipol_so.f90
|
Variable so(nt) removed: so(nt) -> upf(nt)%has_so.
|
2008-05-15 12:58:11 +00:00 |
compute_rho.f90
|
Fixed stupid error added yesterday
|
2007-01-19 12:08:36 +00:00 |
compute_rho_new.f90
|
Modification of the new noncollinear GGA routine.
|
2007-09-03 07:03:01 +00:00 |
compute_scf.f90
|
name redirection in moduli should be avoided unless strictly necessary
|
2008-09-05 17:11:25 +00:00 |
compute_ux.f90
|
Modification of the new noncollinear GGA routine.
|
2007-09-03 07:03:01 +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
|
Small change.
|
2008-09-24 13:14:14 +00:00 |
d_matrix.f90
|
Only one random number generator is used everywhere ("randy", which
|
2008-11-05 20:25:20 +00:00 |
data_structure.f90
|
format increased to deal with > 1000 processors
|
2009-07-16 06:26:03 +00:00 |
davcio.f90
|
Error message made more explicit
|
2008-03-18 21:36:43 +00:00 |
deriv_drhoc.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
diropn.f90
|
- trailing blaks were causing problems on NEC SX compiler.
|
2009-07-30 12:35:33 +00:00 |
divide.f90
|
More patches by Axel: all occurrences of "index" replaced by "idx".
|
2006-12-01 14:41:55 +00:00 |
divide_class.f90
|
Bug fix: yet another problem with D_2h.
|
2009-01-30 09:14:51 +00:00 |
divide_class_so.f90
|
Dimmok -> Dimmock ; better message, repeated only once, when fractional
|
2009-07-10 12:57:37 +00:00 |
divide_et_impera.f90
|
Some minor phonon cleanup
|
2008-09-01 16:37:50 +00:00 |
dqvan2.f90
|
- workaround for a weird IBM xlf bug
|
2009-07-09 16:22:41 +00:00 |
drhoc.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
dvloc_of_g.f90
|
There can be conflicts between the erf and erfc in QE and those provided
|
2009-07-08 10:29:32 +00:00 |
dynamics_module.f90
|
Only one random number generator is used everywhere ("randy", which
|
2008-11-05 20:25:20 +00:00 |
efermig.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
efermit.f90
|
Call to infomsg simplified, removed the absurd "error -1"
|
2007-06-26 16:46:01 +00:00 |
electrons.f90
|
Tabulators and unused variables removed
|
2009-07-09 16:07:21 +00:00 |
eqvect.f90
|
Misc cleanup of symmetries
|
2008-05-26 17:56:20 +00:00 |
ewald.f90
|
There can be conflicts between the erf and erfc in QE and those provided
|
2009-07-08 10:29:32 +00:00 |
ewald_dipole.f90
|
- more optimizations and small changes, the old syntax was breaking the
|
2009-07-29 12:39:49 +00:00 |
exx.f90
|
Parallelization of EXX by images replica (the q mesh are distributed over images).
|
2008-07-11 12:05:06 +00:00 |
exx_loop.f90
|
Added missing call to setup(). (D.C.)
|
2008-10-02 19:50:03 +00:00 |
find_group.f90
|
Bug fix: The T_h point group was not identified correctly.
|
2007-01-18 08:21:24 +00:00 |
force_cc.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
force_corr.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
force_ew.f90
|
There can be conflicts between the erf and erfc in QE and those provided
|
2009-07-08 10:29:32 +00:00 |
force_hub.f90
|
Forces and stresses for LDA+U in the Gamma case are implemented.
|
2009-04-15 07:10:31 +00:00 |
force_lc.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
force_us.f90
|
Changes from May 20th reverted as ATLAS libraries have been fixed.
|
2008-06-18 16:28:37 +00:00 |
forces.f90
|
Tabulators and unused variables removed
|
2009-07-09 16:07:21 +00:00 |
forces_bp_efield.f90
|
New options for Berry's phase electric field.
|
2008-06-09 16:43:53 +00:00 |
g2_kin.f90
|
There can be conflicts between the erf and erfc in QE and those provided
|
2009-07-08 10:29:32 +00:00 |
g_psi.f90
|
More merge of noncolinear stuff
|
2007-01-21 20:09:10 +00:00 |
g_psi_mod.f90
|
Minor cleanup: v(0) calculated together with v; non_scf routine
|
2007-01-23 17:31:15 +00:00 |
gen_at_dj.f90
|
More removal of static arrays: chi, nchi, lchi, jchi, oc, nchix
|
2007-10-23 19:47:26 +00:00 |
gen_at_dy.f90
|
More removal of static arrays: chi, nchi, lchi, jchi, oc, nchix
|
2007-10-23 19:47:26 +00:00 |
gen_us_dj.f90
|
Missing deallocation when spline_ps is true.
|
2009-01-30 14:41:13 +00:00 |
gen_us_dy.f90
|
Missing deallocation when spline_ps is true.
|
2009-01-30 14:41:13 +00:00 |
get_locals.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
ggen.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
gk_sort.f90
|
Call to infomsg simplified, removed the absurd "error -1"
|
2007-06-26 16:46:01 +00:00 |
gradcorr.f90
|
- OpenMP parallelization, no fortran lines have been changed,
|
2009-07-19 21:10:32 +00:00 |
gweights.f90
|
There still some confusion about the meaning of the various energy terms.
|
2006-09-29 13:35:55 +00:00 |
h_1psi.f90
|
This is the first iteration in trying to implement a real space treatment of
|
2009-04-02 16:05:09 +00:00 |
h_epsi_her_apply.f90
|
New options for Berry's phase electric field.
|
2008-06-09 16:43:53 +00:00 |
h_epsi_her_set.f90
|
g95 complains for symbol not present in module
|
2008-06-18 12:43:59 +00:00 |
h_psi.f90
|
This is the first iteration in trying to implement a real space treatment of
|
2009-04-02 16:05:09 +00:00 |
h_psi_meta.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
hexsym.f90
|
1) One further grid optimiziation.
|
2008-11-03 08:40:14 +00:00 |
hinit0.f90
|
This is the first iteration in trying to implement a real space treatment of
|
2009-04-02 16:05:09 +00:00 |
hinit1.f90
|
new files and modifications needed to extract a TB hamiltonian in order to
|
2009-02-12 08:07:11 +00:00 |
init_at_1.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
init_ns.f90
|
more changes in scf_mod. mix_rho is getting simpler and more transparent,
|
2007-11-10 15:07:51 +00:00 |
init_run.f90
|
new files and modifications needed to extract a TB hamiltonian in order to
|
2009-02-12 08:07:11 +00:00 |
init_us_1.f90
|
Variable so(nt) removed: so(nt) -> upf(nt)%has_so.
|
2008-05-15 12:58:11 +00:00 |
init_us_2.f90
|
The following pseudopotential-related variables in module uspp_param:
|
2007-10-05 09:26:23 +00:00 |
init_vloc.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
input.f90
|
Yet another input option: remove symmetries with fractional translations
|
2009-06-19 13:40:43 +00:00 |
interpolate.f90
|
Cleanup of wavefunction initialization. Since I wasted two hours hunting
|
2007-11-22 14:23:04 +00:00 |
inverse_s.f90
|
Changed symmetrization in the non-collinear case.
|
2005-10-21 13:01:42 +00:00 |
io_rho_xml.f90
|
Check when reading or writing "occup" and "paw" files were not parallel-safe
|
2009-03-31 19:09:55 +00:00 |
ions.f90
|
Restart file was saved twice at convergence. C.S.
|
2006-04-13 14:08:06 +00:00 |
irrek.f90
|
More minor cleanup
|
2008-09-02 14:32:48 +00:00 |
iweights.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
kpoint_grid.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
lchk_tauxk.f90
|
Misc cleanup of symmetries
|
2008-05-26 17:56:20 +00:00 |
make.depend
|
Minor changes, make.depend updated
|
2009-07-03 18:11:20 +00:00 |
make_pointlists.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
makov_payne.f90
|
Makov-Payne reference corrected.
|
2008-06-10 14:24:22 +00:00 |
memory_report.f90
|
More phonon symmetry simplification
|
2008-09-03 16:39:50 +00:00 |
mix_pot.f90
|
Call to infomsg simplified, removed the absurd "error -1"
|
2007-06-26 16:46:01 +00:00 |
mix_rho.f90
|
Fixed subroutine name in call to errore
|
2009-07-21 09:03:50 +00:00 |
move_ions.f90
|
No need to reprint the cell in fixed cell relax when convergence is reached
|
2009-05-14 13:18:59 +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
|
Fix for very exotic output format problem + minor changes
|
2006-08-24 17:49:26 +00:00 |
new_ns.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
newd.f90
|
- OpenMP parallelization
|
2009-05-24 17:33:58 +00:00 |
non_scf.f90
|
1) no need to write k+G vectors if wavefunctions are not collected
|
2007-03-14 09:47:57 +00:00 |
noncol.f90
|
Cleanup of the phonon code. In the noncollinear case, the spin
|
2009-02-04 17:18:31 +00:00 |
ns_adj.f90
|
more changes in scf_mod. mix_rho is getting simpler and more transparent,
|
2007-11-10 15:07:51 +00:00 |
openfil.f90
|
new files and modifications needed to extract a TB hamiltonian in order to
|
2009-02-12 08:07:11 +00:00 |
ortho_wfc.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
orthoatwfc.f90
|
More h_psi and s_psi cleanup and harmonization. There shouldn't be any
|
2009-02-17 11:43:48 +00:00 |
output_tau.f90
|
Minor cleanups
|
2008-08-28 12:03:58 +00:00 |
para.f90
|
Some minor phonon cleanup
|
2008-09-01 16:37:50 +00:00 |
paw_init.f90
|
- new way of distributing data...
|
2009-07-24 13:31:47 +00:00 |
paw_onecenter.f90
|
- trailing blaks were causing problems on NEC SX compiler.
|
2009-07-30 12:35:33 +00:00 |
potinit.f90
|
Minor changes, make.depend updated
|
2009-07-03 18:11:20 +00:00 |
print_clock_pw.f90
|
This is the first iteration in trying to implement a real space treatment of
|
2009-04-02 16:05:09 +00:00 |
print_ks_energies.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
psymrho.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
psymrho_mag.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
punch.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
pw_restart.f90
|
- more omp (OpenMP) parallelization
|
2009-07-29 12:34:50 +00:00 |
pwcom.f90
|
Added DFT-D, i.e. plus semiempirical dispersions (courtesy of Daniel Forrer)
|
2009-06-14 19:05:55 +00:00 |
pwscf.f90
|
#ifdef __INTEL moved inside clib/stack.c .The C code used to be compiled
|
2009-03-25 15:11:41 +00:00 |
qvan2.f90
|
- bug fix, OpenMP parallelization
|
2009-06-17 14:28:38 +00:00 |
rcgdiagg.f90
|
h_psi in the Gamma case used to force the input psi(G=0) to be real, in order
|
2009-02-16 14:56:23 +00:00 |
rdiagh.f90
|
Obscure error messages slightly clarified
|
2008-07-31 15:59:22 +00:00 |
rdiaghg.f90
|
- cleanup of scalapack and other linear algebra subroutines
|
2008-12-08 12:55:54 +00:00 |
read_conf_from_file.f90
|
My previous change to read atomic positions from file in a non-scf calculation
|
2009-03-30 15:38:17 +00:00 |
read_file.f90
|
Added support for reading and writing real_space and tqr control flags (
|
2009-04-08 13:24:41 +00:00 |
read_pseudo.f90
|
Less alarmistic message when atomic wavefunction are renormalized.
|
2009-02-09 16:58:31 +00:00 |
realus.f90
|
augmentation charges in real space (tqr=.true.) and k-point
|
2009-07-27 16:51:24 +00:00 |
regterg.f90
|
This is the first iteration in trying to implement a real space treatment of
|
2009-04-02 16:05:09 +00:00 |
remove_atomic_rho.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
report_mag.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
reset_k_points.f90
|
Minor cleanup: replicated piece of code removed
|
2008-08-31 08:24:26 +00:00 |
restart_from_file.f90
|
Various bugfixes:
|
2008-02-08 14:56:52 +00:00 |
restart_in_electrons.f90
|
Added some "restart" capability in the EXX part
|
2008-06-10 14:03:23 +00:00 |
restart_in_ions.f90
|
HWF energy + PAW should work again, better initial becsum.
|
2008-02-07 13:48:46 +00:00 |
rgen.f90
|
the following shift of vector dtau
|
2007-01-24 16:50:50 +00:00 |
rho2zeta.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
rotate_wfc.f90
|
Some cleanup in diagonalization routines
|
2007-12-06 10:43:21 +00:00 |
rotate_wfc_gamma.f90
|
This is the first iteration in trying to implement a real space treatment of
|
2009-04-02 16:05:09 +00:00 |
rotate_wfc_k.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
ruotaijk.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
s_1psi.f90
|
This is the first iteration in trying to implement a real space treatment of
|
2009-04-02 16:05:09 +00:00 |
s_axis_to_ca.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
s_psi.f90
|
More h_psi and s_psi cleanup and harmonization. There shouldn't be any
|
2009-02-17 11:43:48 +00:00 |
save_in_cbands.f90
|
Added some "restart" capability in the EXX part
|
2008-06-10 14:03:23 +00:00 |
save_in_electrons.f90
|
Added some "restart" capability in the EXX part
|
2008-06-10 14:03:23 +00:00 |
save_in_ions.f90
|
Added some "restart" capability in the EXX part
|
2008-06-10 14:03:23 +00:00 |
scale_h.f90
|
*** empty log message ***
|
2008-06-20 12:07:52 +00:00 |
scf_mod.f90
|
Reformulation of the dipole and macroscopic electric field treatment in slab
|
2009-06-25 14:06:04 +00:00 |
seqopn.f90
|
- change of the dimension of variable nd_nmbr to allow
|
2008-01-19 11:20:06 +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
|
default value for localized orbital occupation number and angular momentum defined
|
2009-06-25 13:33:38 +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
|
Updated after last change (nks => nkstot)
|
2007-02-15 16:11:07 +00:00 |
set_rhoc.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
set_vrs.f90
|
also the scf potential is defined using the scf_type.
|
2007-11-18 20:25:11 +00:00 |
setlocal.f90
|
Fixed a big that prevented relax calculation with sawtooth potential from
|
2008-08-28 12:09:48 +00:00 |
setqf.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
setup.f90
|
Added check for unimplemented case: exact exchange/hybrids + USPP/PAW
|
2009-06-25 10:16:28 +00:00 |
setupkpt.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
sgam_at.f90
|
Dimmok -> Dimmock ; better message, repeated only once, when fractional
|
2009-07-10 12:57:37 +00:00 |
sgam_at_mag.f90
|
Misc cleanup of symmetries
|
2008-05-26 17:56:20 +00:00 |
sgama.f90
|
Yet another input option: remove symmetries with fractional translations
|
2009-06-19 13:40:43 +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
|
- when OpenMP parallelism is used print out the total number
|
2009-06-14 19:27:09 +00:00 |
stop_run.f90
|
In the NEB and other path calculations, the restart files are not saved in
|
2009-06-18 08:38:21 +00:00 |
stres_cc.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
stres_ewa.f90
|
There can be conflicts between the erf and erfc in QE and those provided
|
2009-07-08 10:29:32 +00:00 |
stres_gradcorr.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
stres_har.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
stres_hub.f90
|
Forces and stresses for LDA+U in the Gamma case are implemented.
|
2009-04-15 07:10:31 +00:00 |
stres_knl.f90
|
- celanup, poolreduce replaced by mp_sum(...,inter_pool_comm)
|
2008-01-23 16:53:17 +00:00 |
stres_loc.f90
|
Cleanup of the phonon code. In the noncollinear case, the spin
|
2009-02-04 17:18:31 +00:00 |
stres_us.f90
|
New interface "calbec" for calculation of <beta|psi>. Less clumsy than the
|
2007-12-05 14:14:12 +00:00 |
stress.f90
|
Minor cleanup in fft. The special case of 3-dimensional "stick" FFT
|
2009-07-24 16:03:57 +00:00 |
struct_fact.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
sum_band.f90
|
augmentation charges in real space (tqr=.true.) and k-point
|
2009-07-27 16:51:24 +00:00 |
sumkg.f90
|
- celanup, poolreduce replaced by mp_sum(...,inter_pool_comm)
|
2008-01-23 16:53:17 +00:00 |
sumkt.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
summary.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
symme.f90
|
More cleanup (?): modules "uspp" and "symme" extracted from "pwcom"
|
2008-08-23 17:55:06 +00:00 |
symmetrize_at.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
symrho.f90
|
EXX minor cleanup and parallel implementation
|
2005-12-09 13:08:33 +00:00 |
symrho_mag.f90
|
Common "symme" moved to a separate file; some cleanup. Symmetries of the
|
2008-08-22 15:53:34 +00:00 |
symscalar.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +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
|
default value for localized orbital occupation number and angular momentum defined
|
2009-06-25 13:33:38 +00:00 |
transform_becsum_nc.f90
|
Phonon in the noncollinear and spin-orbit case. Changes in PW.
|
2007-02-08 12:47:41 +00:00 |
transform_becsum_so.f90
|
Phonon in the noncollinear and spin-orbit case. Changes in PW.
|
2007-02-08 12:47:41 +00:00 |
trntns.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
trnvecc.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +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
|
augmentation charges in real space (tqr=.true.) and k-point
|
2009-07-27 16:51:24 +00:00 |
usnldiag.f90
|
The following pseudopotential-related variables in module uspp_param:
|
2007-10-05 09:26:23 +00:00 |
v_of_rho.f90
|
- further OpenMP parallelization, no fortran lines have been changed,
|
2009-07-19 21:08:58 +00:00 |
vcsmd.f90
|
*** empty log message ***
|
2007-06-15 19:02:16 +00:00 |
vcsubs.f90
|
Modified algorithm by SdG implemented by default instead of the original
|
2009-07-03 18:08:30 +00:00 |
vhpsi.f90
|
Forces and stresses for LDA+U in the Gamma case are implemented.
|
2009-04-15 07:10:31 +00:00 |
vloc_of_g.f90
|
There can be conflicts between the erf and erfc in QE and those provided
|
2009-07-08 10:29:32 +00:00 |
vloc_psi.f90
|
- bug fix in the task_group source lines,
|
2009-04-14 14:54:45 +00:00 |
w0gauss.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
w1gauss.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
wannier_check.f90
|
Tabulators replaced by white spaces (they confuse some compilers).
|
2009-02-17 14:51:24 +00:00 |
wannier_clean.f90
|
new files and modifications needed to extract a TB hamiltonian in order to
|
2009-02-12 08:07:11 +00:00 |
wannier_enrg.f90
|
Tabulators replaced by white spaces (they confuse some compilers).
|
2009-02-17 14:51:24 +00:00 |
wannier_init.f90
|
Tabulators replaced by white spaces (they confuse some compilers).
|
2009-02-17 14:51:24 +00:00 |
wannier_occ.f90
|
Tabulators replaced by white spaces (they confuse some compilers).
|
2009-02-17 14:51:24 +00:00 |
wannier_proj.f90
|
Tabulators replaced by white spaces (they confuse some compilers).
|
2009-02-17 14:51:24 +00:00 |
weights.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
wfcinit.f90
|
Other routines with unused variables, and removed old unused routines.
|
2009-02-25 16:51:30 +00:00 |
wgauss.f90
|
There can be conflicts between the erf and erfc in QE and those provided
|
2009-07-08 10:29:32 +00:00 |
write_ns.f90
|
LDA+U output less verbose and less confusing (maybe). Minor changes
|
2007-12-11 18:43:23 +00:00 |
wsweight.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |