giannozz e9fcfb8b9b Yet another input option: remove symmetries with fractional translations ... git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5620 c92efa57-630b-4861-b058-cf58834340f0		2009-06-19 13:40:43 +00:00
..
Makefile	Makefiles updated	2009-06-15 08:28:43 +00:00
add_dkmds.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
add_for_charges.f90	Minor phonon cleanup. Removed a few declared but unused variables.	2009-02-14 12:54:09 +00:00
add_zstar_ue.f90	Minor phonon cleanup. ZDOTC declared external.	2009-02-16 09:12:59 +00:00
add_zstar_ue_us.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
addcore.f90	Redundant variable nlcc eliminated	2007-10-29 10:20:01 +00:00
adddvepsi_us.f90	Some comments in the phonon code updated. References to the formulas in notes	2009-02-12 08:56:50 +00:00
adddvscf.f90	Some comments in the phonon code updated. References to the formulas in notes	2009-02-12 08:56:50 +00:00
addnlcc.f90	Another small change to phonon. After recent changes, variable domag is no	2009-02-19 16:38:12 +00:00
addnlcc_zstar_eu_us.f90	Another small change to phonon. After recent changes, variable domag is no	2009-02-19 16:38:12 +00:00
addusdbec.f90	Minor partial cleanup. Many routines declared unused variables. Many others	2009-02-25 15:58:53 +00:00
addusdbec_nc.f90	Minor partial cleanup. Many routines declared unused variables. Many others	2009-02-25 15:58:53 +00:00
addusddens.f90	Another small change to phonon. After recent changes, variable domag is no	2009-02-19 16:38:12 +00:00
addusddense.f90	Another small change to phonon. After recent changes, variable domag is no	2009-02-19 16:38:12 +00:00
addusdynmat.f90	Compilation problems after recent changes	2009-02-19 09:45:24 +00:00
addusldos.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
allocate_part.f90	Minor cleanup of the phonon code (part 2). USE phcom and USE pwcom	2009-02-04 08:28:27 +00:00
allocate_phq.f90	Small bug fix: variable not initialized in recent commit.	2009-04-01 19:17:30 +00:00
apply_dpot.f90	Cleanup.	2009-01-01 10:38:07 +00:00
bcast_ph_input.f90	nrapp or nat_todo with gamma_gamma tricks is not programmed. Added	2009-04-02 20:37:46 +00:00
bcast_ph_input1.f90	Cleanup.	2008-07-21 08:15:42 +00:00
ccg_psi.f90	More cleanup from Axel:	2006-12-02 17:58:50 +00:00
cch_psi_all.f90	Further cleanup of the phonon code. The indeces of k and k+q are no more	2009-02-04 10:25:03 +00:00
cft_wave.f90	Minor partial cleanup. Many routines declared unused variables. Many others	2009-02-25 15:58:53 +00:00
cg_psi.f90	Phonon in the noncollinear and spin-orbit case. Routines with small changes.	2007-02-08 13:07:07 +00:00
cgsolve_all.f90	Minor phonon cleanup. ZDOTC declared external.	2009-02-16 09:12:59 +00:00
ch_psi_all.f90	More h_psi and s_psi cleanup and harmonization. There shouldn't be any	2009-02-17 11:43:48 +00:00
check_restart_recover.f90	Ph.x does not overwrite any more the files written by pw.x.	2009-05-05 16:23:23 +00:00
chi_test.f90	Minor partial cleanup. Many routines declared unused variables. Many others	2009-02-25 15:58:53 +00:00
clinear.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
close_phq.f90	Further grid optimization and cleanup of the files after the phonon run.	2008-11-03 08:21:46 +00:00
compute_alphasum.f90	Some comments in the phonon code updated. References to the formulas in notes	2009-02-12 08:56:50 +00:00
compute_becalp.f90	Some comments in the phonon code updated. References to the formulas in notes	2009-02-12 08:56:50 +00:00
compute_becsum_ph.f90	Some comments in the phonon code updated. References to the formulas in notes	2009-02-12 08:56:50 +00:00
compute_drhous.f90	Further cleanup of the phonon code. The indeces of k and k+q are no more	2009-02-04 10:25:03 +00:00
compute_drhous_nc.f90	Further cleanup of the phonon code. The indeces of k and k+q are no more	2009-02-04 10:25:03 +00:00
compute_dvloc.f90	Minor partial cleanup. Many routines declared unused variables. Many others	2009-02-25 15:58:53 +00:00
compute_nldyn.f90	Further cleanup of the phonon code. The indeces of k and k+q are no more	2009-02-04 10:25:03 +00:00
compute_vsgga.f90	Minor partial cleanup. Many routines declared unused variables. Many others	2009-02-25 15:58:53 +00:00
compute_weight.f90	Some comments in the phonon code updated. References to the formulas in notes	2009-02-12 08:56:50 +00:00
d2ionq.f90	erfc set to external, i.e. the one in erf.f90 - the system erfc on some	2009-02-23 17:44:13 +00:00
d2mxc.f90	dbl => DP (defined as previously dbl was)	2005-08-28 14:09:42 +00:00
davcio_drho.f90	Minor cleanup.	2009-02-02 08:35:23 +00:00
deallocate_part.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
deallocate_phq.f90	The displacement patterns are classified according to the irreducible	2009-03-11 13:35:39 +00:00
dgradcorr.f90	Added the possibility to make noncollinear/spin-orbit GGA phonon calculation.	2007-09-03 07:20:09 +00:00
dhdrhopsi.f90	Minor partial cleanup. Many routines declared unused variables. Many others	2009-02-25 15:58:53 +00:00
dielec.f90	Minor phonon cleanup. ZDOTC declared external.	2009-02-16 09:12:59 +00:00
dielec_test.f90	Minor phonon cleanup. ZDOTC declared external.	2009-02-16 09:12:59 +00:00
drho.f90	Another small change to phonon. After recent changes, variable domag is no	2009-02-19 16:38:12 +00:00
drhodv.f90	Further cleanup of the phonon code. The indeces of k and k+q are no more	2009-02-04 10:25:03 +00:00
drhodvloc.f90	Cleanup of the phonon code. In the noncollinear case, the spin	2009-02-04 17:18:31 +00:00
drhodvnl.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
drhodvus.f90	Another small change to phonon. After recent changes, variable domag is no	2009-02-19 16:38:12 +00:00
dv_of_drho.f90	Another small change to phonon. After recent changes, variable domag is no	2009-02-19 16:38:12 +00:00
dvanqq.f90	Futher comments and cleanup.	2009-02-12 09:08:46 +00:00
dvkb3.f90	Minor partial cleanup. Many routines declared unused variables. Many others	2009-02-25 15:58:53 +00:00
dvpsi_e.f90	More h_psi and s_psi cleanup and harmonization. There shouldn't be any	2009-02-17 11:43:48 +00:00
dvpsi_e2.f90	Unused declarations removed	2009-02-16 10:03:54 +00:00
dvqpsi_us.f90	Some comments in the phonon code updated. References to the formulas in notes	2009-02-12 08:56:50 +00:00
dvqpsi_us_only.f90	Minor phonon cleanup. ZDOTC declared external.	2009-02-16 09:12:59 +00:00
dyndia.f90	dbl => DP (defined as previously dbl was)	2005-08-28 14:09:42 +00:00
dynmat.f90	Minor partial cleanup. Many routines declared unused variables. Many others	2009-02-25 15:58:53 +00:00
dynmat0.f90	Small cleanup.	2009-02-26 09:07:41 +00:00
dynmat_us.f90	Minor phonon cleanup. Removed a few declared but unused variables.	2009-02-14 12:54:09 +00:00
dynmatcc.f90	Minor partial cleanup. Many routines declared unused variables. Many others	2009-02-25 15:58:53 +00:00
dynmatrix.f90	Small change. When start_irr==0 and last_irr==0 ph.x does not write the	2009-05-14 14:43:02 +00:00
ef_shift.f90	Another small change to phonon. After recent changes, variable domag is no	2009-02-19 16:38:12 +00:00
el_opt.f90	Minor partial cleanup. Many routines declared unused variables. Many others	2009-02-25 15:58:53 +00:00
elph.f90	dbl => DP (defined as previously dbl was)	2005-08-28 14:09:42 +00:00
elphon.f90	A possible fix to the problem pointed out by A. Marini. Now el-ph calculations	2009-05-20 16:21:06 +00:00
find_equiv_sites.f90	The new variable lgamma_gamma has been introduced in ph.x.	2006-07-26 15:02:37 +00:00
find_mode_sym.f90	The displacement patterns are classified according to the irreducible	2009-03-11 13:35:39 +00:00
generate_dynamical_matrix_c.f90	The new variable lgamma_gamma has been introduced in ph.x.	2006-07-26 15:02:37 +00:00
generate_effective_charges_c.f90	Minor partial cleanup. Many routines declared unused variables. Many others	2009-02-25 15:58:53 +00:00
gmressolve_all.f90	Bug fix: this routine was not correct in the parallel case.	2009-03-11 14:56:14 +00:00
h_psiq.f90	More h_psi and s_psi cleanup and harmonization. There shouldn't be any	2009-02-17 11:43:48 +00:00
hdiag.f90	Bug fix: now example 15 seems to work again.	2007-12-11 15:51:36 +00:00
incdrhoscf.f90	Minor partial cleanup. Many routines declared unused variables. Many others	2009-02-25 15:58:53 +00:00
incdrhoscf_nc.f90	Further cleanup of the phonon code. The indeces of k and k+q are no more	2009-02-04 10:25:03 +00:00
incdrhous.f90	Further cleanup of the phonon code. The indeces of k and k+q are no more	2009-02-04 10:25:03 +00:00
incdrhous_nc.f90	Further cleanup of the phonon code. The indeces of k and k+q are no more	2009-02-04 10:25:03 +00:00
io_pattern.f90	More pwcom splitting into modules	2008-09-24 11:50:31 +00:00
localdos.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
make.depend	A possible fix to the problem pointed out by A. Marini. Now el-ph calculations	2009-05-20 16:21:06 +00:00
matdyn.f90	Yet another input option: remove symmetries with fractional translations	2009-06-19 13:40:43 +00:00
mode_group.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
newdq.f90	Another small change to phonon. After recent changes, variable domag is no	2009-02-19 16:38:12 +00:00
openfilq.f90	Small change. When start_irr==0 and last_irr==0 ph.x does not write the	2009-05-14 14:43:02 +00:00
orthogonalize.f90	Minor partial cleanup. Many routines declared unused variables. Many others	2009-02-25 15:58:53 +00:00
pcgreen.f90	Minor partial cleanup. Many routines declared unused variables. Many others	2009-02-25 15:58:53 +00:00
ph_restart.f90	Ph.x does not overwrite any more the files written by pw.x.	2009-05-05 16:23:23 +00:00
phcom.f90	Ph.x does not overwrite any more the files written by pw.x.	2009-05-05 16:23:23 +00:00
phonon.f90	*** empty log message ***	2009-05-07 07:27:23 +00:00
phq_init.f90	Phonon cleanup. The structure factor and the local potential are	2009-02-14 12:43:30 +00:00
phq_readin.f90	A possible fix to the problem pointed out by A. Marini. Now el-ph calculations	2009-05-20 16:21:06 +00:00
phq_recover.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
phq_setup.f90	The symmetry types of the modes are written in the recover files.	2009-05-04 15:19:06 +00:00
phq_summary.f90	The displacement patterns are classified according to the irreducible	2009-03-11 13:35:39 +00:00
phqscf.f90	Added phonon recover in the PAW case.	2009-02-14 11:20:00 +00:00
polariz.f90	Minor phonon cleanup. ZDOTC declared external.	2009-02-16 09:12:59 +00:00
print_clock_ph.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
psidspsi.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
psym_dmag.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
psym_dmage.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
psymdvscf.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
psyme.f90	Minor cleanup.	2009-02-02 08:35:23 +00:00
psyme2.f90	Small cleanup.	2009-02-26 09:07:41 +00:00
punch_plot_e.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
punch_plot_ph.f90	Minor phonon cleanup. ZDOTC declared external.	2009-02-16 09:12:59 +00:00
q2qstar_ph.f90	dbl => DP (defined as previously dbl was)	2005-08-28 14:09:42 +00:00
q2r.f90	Better attempt at fixing the strange behavior of force constants in	2008-06-25 11:24:22 +00:00
q_points.f90	Variable lnscf removed from the phonon recover file.	2009-03-06 08:17:06 +00:00
raman.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
raman_mat.f90	Minor phonon cleanup. ZDOTC declared external.	2009-02-16 09:12:59 +00:00
ramanm.f90	too hastily removed variables where actually needed	2007-07-04 13:13:14 +00:00
random_matrix.f90	Minor partial cleanup. Many routines declared unused variables. Many others	2009-02-25 15:58:53 +00:00
rigid.f90	Minor partial cleanup. Many routines declared unused variables. Many others	2009-02-25 15:58:53 +00:00
rotate_and_add_dyn.f90	More patches from Axel:	2006-12-14 08:53:47 +00:00
save_ph_input.f90	Ph.x does not overwrite any more the files written by pw.x.	2009-05-05 16:23:23 +00:00
set_asr_c.f90	The new variable lgamma_gamma has been introduced in ph.x.	2006-07-26 15:02:37 +00:00
set_defaults_pw.f90	DFPT with PAW (initial implementation).	2008-12-02 17:47:55 +00:00
set_drhoc.f90	Minor partial cleanup. Many routines declared unused variables. Many others	2009-02-25 15:58:53 +00:00
set_dvscf.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
set_int12_nc.f90	Minor phonon cleanup. The rotation of dbecsum_nc is done in a single routine.	2009-02-14 06:43:40 +00:00
set_irr.f90	The displacement patterns are classified according to the irreducible	2009-03-11 13:35:39 +00:00
set_irr_mode.f90	dbl => DP (defined as previously dbl was)	2005-08-28 14:09:42 +00:00
set_irr_nosym.f90	dbl => DP (defined as previously dbl was)	2005-08-28 14:09:42 +00:00
setlocq.f90	Minor partial cleanup. Many routines declared unused variables. Many others	2009-02-25 15:58:53 +00:00
setqmod.f90	dbl => DP (defined as previously dbl was)	2005-08-28 14:09:42 +00:00
setup_dgc.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
sgam_ph.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
smallgq.f90	dbl => DP (defined as previously dbl was)	2005-08-28 14:09:42 +00:00
solve_e.f90	Added phonon recover in the PAW case.	2009-02-14 11:20:00 +00:00
solve_e2.f90	Unused declarations removed	2009-02-16 10:03:54 +00:00
solve_e_fpol.f90	Unused declarations removed	2009-02-16 10:03:54 +00:00
solve_e_nscf.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
solve_linter.f90	A possible fix to the problem pointed out by A. Marini. Now el-ph calculations	2009-05-20 16:21:06 +00:00
star_q.f90	Other routines with unused variables, and removed old unused routines.	2009-02-25 16:51:30 +00:00
stop_ph.f90	Minor partial cleanup. Many routines declared unused variables. Many others	2009-02-25 15:58:53 +00:00
sym_and_write_zue.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
sym_def.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
sym_dmag.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
sym_dmage.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
sym_elop.f90	Other routines with unused variables, and removed old unused routines.	2009-02-25 16:51:30 +00:00
symdvscf.f90	Cleanup of the phonon code. In the noncollinear case, the spin	2009-02-04 17:18:31 +00:00
symdyn_munu.f90	Other routines with unused variables, and removed old unused routines.	2009-02-25 16:51:30 +00:00
symdynph_gq.f90	dbl => DP (defined as previously dbl was)	2005-08-28 14:09:42 +00:00
syme.f90	Cleanup of the phonon code. In the noncollinear case, the spin	2009-02-04 17:18:31 +00:00
syme2.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
symm.f90	Minor partial cleanup. Many routines declared unused variables. Many others	2009-02-25 15:58:53 +00:00
symram.f90	dbl => DP (defined as previously dbl was)	2005-08-28 14:09:42 +00:00
tra_write_matrix.f90	Tra_write_matrix (used only for debug) now symmetrizes the matrix before	2007-02-03 15:10:21 +00:00
transform_alphasum_nc.f90	Phonon in the noncollinear and spin-orbit case. New routines.	2007-02-08 13:17:38 +00:00
transform_alphasum_so.f90	Removed the declaration of another unused variable.	2009-02-19 17:47:55 +00:00
transform_dbecsum_nc.f90	Misc small changes for Alpha compilation warning, by G. Cantele	2008-03-06 20:02:06 +00:00
transform_dbecsum_so.f90	Missing deallocation in solve_e in the noncollinear/spin-orbit case.	2009-01-30 14:47:35 +00:00
transform_int_nc.f90	Phonon in the noncollinear and spin-orbit case. New routines.	2007-02-08 13:17:38 +00:00
transform_int_so.f90	Phonon in the noncollinear and spin-orbit case. New routines.	2007-02-08 13:17:38 +00:00
trntnsc.f90	dbl => DP (defined as previously dbl was)	2005-08-28 14:09:42 +00:00
trntnsr_3.f90	dbl => DP (defined as previously dbl was)	2005-08-28 14:09:42 +00:00
write_dyn_on_file.f90	dbl => DP (defined as previously dbl was)	2005-08-28 14:09:42 +00:00
write_epsilon_and_zeu.f90	1) One further grid optimiziation.	2008-11-03 08:40:14 +00:00
write_matrix.f90	dbl => DP (defined as previously dbl was)	2005-08-28 14:09:42 +00:00
write_ramtns.f90	More patches from Axel:	2006-12-14 08:53:47 +00:00
write_rec.f90	Bug fix (only in cvs version): the phonon recover was not working in the	2009-05-05 08:14:00 +00:00
zstar_eu.f90	Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements	2009-02-02 10:52:58 +00:00
zstar_eu_us.f90	Bug fix: effective charges dF/dE + LSDA + US were wrong.	2009-03-27 15:54:42 +00:00