dalcorso 89a195e52a Bug fix: LSDA + constrained magnetization was not working with pools. ... git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7636 c92efa57-630b-4861-b058-cf58834340f0		2011-03-29 14:29:19 +00:00
..
Makefile	added a few variables and checks to be used by ACFDT code (developed in a	2011-02-16 14:53:52 +00:00
acfdtest.f90	modifications to the phonon code that are activated only when	2011-03-09 21:39:09 +00:00
add_dkmds.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
add_for_charges.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
add_zstar_ue.f90	End of this set of not-so-fundamental changes. Summary:	2009-08-03 09:19:02 +00:00
add_zstar_ue_us.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
addcore.f90	More variable harmonization: ig1,ig2,ig3 => mill	2010-12-05 13:07:09 +00:00
adddvepsi_us.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
adddvscf.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
addnlcc.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
addnlcc_zstar_eu_us.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
addusdbec.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
addusdbec_nc.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
addusddens.f90	More variable harmonization: ig1,ig2,ig3 => mill	2010-12-05 13:07:09 +00:00
addusddense.f90	More variable harmonization: ig1,ig2,ig3 => mill	2010-12-05 13:07:09 +00:00
addusdynmat.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
addusldos.f90	More variable harmonization: ig1,ig2,ig3 => mill	2010-12-05 13:07:09 +00:00
allocate_part.f90	Cleanup. The nrapp option removed. It is substituted by start_irr and last_irr.	2011-02-28 13:49:22 +00:00
allocate_pert.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
allocate_phq.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
apply_dpot.f90	Variable nrxxs removed from module gvect. Either the value in module	2010-10-24 08:05:12 +00:00
bcast_ph_input.f90	Cleanup. The nrapp option removed. It is substituted by start_irr and last_irr.	2011-02-28 13:49:22 +00:00
ccg_psi.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
cch_psi_all.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
cft_wave.f90	More variable unification: module gvecs and gsmooth merged (new name: gvecs),	2010-12-24 10:19:22 +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	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
cgsolve_all_imfreq.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
ch_psi_all.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
check_initial_status.f90	more ACFDT changes not affecting other features.	2011-03-10 14:16:56 +00:00
check_q_points_sym.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
check_restart_recover.f90	Cleanup.	2009-11-13 17:14:12 +00:00
chi_test.f90	Small cleanup.	2011-02-27 17:07:31 +00:00
clean_pw_ph.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
clinear.f90	Small cleanup.	2010-10-13 08:26:37 +00:00
close_phq.f90	When dvscf is saved on file and okpaw is true int3_paw is saved as well.	2010-10-12 14:46:04 +00:00
compute_alphasum.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
compute_becalp.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
compute_becsum_ph.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
compute_drhous.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
compute_drhous_nc.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
compute_dvloc.f90	More variable unification: module gvecs and gsmooth merged (new name: gvecs),	2010-12-24 10:19:22 +00:00
compute_nldyn.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
compute_vsgga.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
compute_weight.f90	A major reorganization of the phonon recover logic.	2009-11-16 17:04:25 +00:00
d2ionq.f90	End of this set of not-so-fundamental changes. Summary:	2009-08-03 09:19:02 +00:00
d2mxc.f90	dbl => DP (defined as previously dbl was)	2005-08-28 14:09:42 +00:00
davcio_drho.f90	More merge of grid dimensions:	2010-10-26 08:28:22 +00:00
deallocate_part.f90	Cleanup. The nrapp option removed. It is substituted by start_irr and last_irr.	2011-02-28 13:49:22 +00:00
deallocate_phq.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
dgradcorr.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
dhdrhopsi.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
dielec.f90	Cleanup of matrix crystal to cartesian transformations	2010-01-15 07:36:54 +00:00
dielec_test.f90	Cleanup of matrix crystal to cartesian transformations	2010-01-15 07:36:54 +00:00
drho.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
drhodv.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
drhodvloc.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
drhodvnl.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
drhodvus.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
dv_of_drho.f90	More merge of grid dimensions:	2010-10-26 08:28:22 +00:00
dvanqq.f90	More variable harmonization: ig1,ig2,ig3 => mill	2010-12-05 13:07:09 +00:00
dvkb3.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
dvpsi_e.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
dvpsi_e2.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
dvqpsi_us.f90	More variable unification: module gvecs and gsmooth merged (new name: gvecs),	2010-12-24 10:19:22 +00:00
dvqpsi_us_only.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
dyndia.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
dynmat.f90	make.depend updated; fixed mpi initialization in (seldom-used) xctest.f90	2011-01-23 16:14:41 +00:00
dynmat0.f90	More symmetry cleanup (sort of). Symmetry-related variables, together with	2010-02-12 20:57:55 +00:00
dynmat_us.f90	More merge of grid dimensions:	2010-10-26 08:28:22 +00:00
dynmatcc.f90	More merge of grid dimensions:	2010-10-26 08:28:22 +00:00
dynmatrix.f90	The special case start_irr=0, last_irr=0 is dealt with in check_initial_status,	2011-02-21 10:18:59 +00:00
ef_shift.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
el_opt.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
el_ph_collect.f90	Small cleanup.	2010-11-27 09:37:57 +00:00
elph.f90	Added the possibility to calculate the electron-phonon interaction with pools.	2010-10-06 15:54:13 +00:00
elphon.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +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	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
fqha.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
generate_dynamical_matrix_c.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
generate_effective_charges_c.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
gmressolve_all.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
h_psiq.f90	More variable unification: module gvecs and gsmooth merged (new name: gvecs),	2010-12-24 10:19:22 +00:00
hdiag.f90	More minor variable name harmonization	2010-12-23 11:27:11 +00:00
incdrhoscf.f90	More variable unification: module gvecs and gsmooth merged (new name: gvecs),	2010-12-24 10:19:22 +00:00
incdrhoscf_nc.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
incdrhous.f90	More variable unification: module gvecs and gsmooth merged (new name: gvecs),	2010-12-24 10:19:22 +00:00
incdrhous_nc.f90	Bug fix: imprecise frequencies in the US noncollinear case when the	2011-01-09 18:33:52 +00:00
init_representations.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
initialize_ph.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
io_dyn_mat.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
io_pattern.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
lambda.f90	Electron-phonon problems: 1) if -q is not in the star of q, the number of	2010-12-11 14:04:08 +00:00
localdos.f90	Problem fix: Fermi energy shift was not implemented in the noncollinear	2011-01-09 18:35:44 +00:00
make.depend	make.depend updated	2011-03-25 18:35:26 +00:00
matdyn.f90	make.depend updated; fixed mpi initialization in (seldom-used) xctest.f90	2011-01-23 16:14:41 +00:00
mode_group.f90	End of this set of not-so-fundamental changes. Summary:	2009-08-03 09:19:02 +00:00
newdq.f90	More variable harmonization: ig1,ig2,ig3 => mill	2010-12-05 13:07:09 +00:00
openfilq.f90	modifications to the phonon code that are activated only when	2011-03-09 21:39:09 +00:00
orthogonalize.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
pcgreen.f90	End of this set of not-so-fundamental changes. Summary:	2009-08-03 09:19:02 +00:00
ph_restart.f90	Bug fix: elph=.true. and trans=.false. was not working any more.	2010-11-24 09:44:52 +00:00
phcom.f90	Cleanup. The nrapp option removed. It is substituted by start_irr and last_irr.	2011-02-28 13:49:22 +00:00
phescf.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
phonon.f90	Added a more clear message on what is available and what is not in the ph.x	2011-01-19 13:38:32 +00:00
phq_init.f90	modifications to the phonon code that are activated only when	2011-03-09 21:39:09 +00:00
phq_readin.f90	Cleanup. The nrapp option removed. It is substituted by start_irr and last_irr.	2011-02-28 13:49:22 +00:00
phq_recover.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
phq_setup.f90	Bug fix: LSDA + constrained magnetization was not working with pools.	2011-03-29 14:29:19 +00:00
phq_summary.f90	More variable unification: module gvecs and gsmooth merged (new name: gvecs),	2010-12-24 10:19:22 +00:00
phqscf.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
polariz.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
prepare_q.f90	The special case start_irr=0, last_irr=0 is dealt with in check_initial_status,	2011-02-21 10:18:59 +00:00
prepare_sym_analysis.f90	Cleanup of mode symmetry analysis.	2010-08-01 05:55:14 +00:00
print_clock_ph.f90	Forgot to update GIPAW in previous commits, plus minor things (removal of	2010-08-31 13:13:51 +00:00
psidspsi.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
psym_dmag.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
psym_dmage.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
psymdvscf.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
psyme.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
psyme2.f90	More merge of grid dimensions:	2010-10-26 08:28:22 +00:00
punch_plot_e.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
punch_plot_ph.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
q2qstar_ph.f90	Dynamical matrix in xml format. Part 1: ph writes.	2010-08-03 09:26:47 +00:00
q2r.f90	make.depend updated; fixed mpi initialization in (seldom-used) xctest.f90	2011-01-23 16:14:41 +00:00
q_points.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
qdipol_cryst.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
raman.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
raman_mat.f90	More minor symmetry cleanup	2010-01-15 15:33:11 +00:00
ramanm.f90	Avoid repeating electric field calculations if the tensors are available	2009-11-12 17:17:14 +00:00
random_matrix.f90	End of this set of not-so-fundamental changes. Summary:	2009-08-03 09:19:02 +00:00
rigid.f90	Harmonization of FFT grid variables with CP:	2010-09-18 16:48:39 +00:00
rotate_and_add_dyn.f90	End of this set of not-so-fundamental changes. Summary:	2009-08-03 09:19:02 +00:00
run_pwscf.f90	modifications to the phonon code that are activated only when	2011-03-09 21:39:09 +00:00
save_ph_input.f90	Cleanup. The nrapp option removed. It is substituted by start_irr and last_irr.	2011-02-28 13:49:22 +00:00
set_asr_c.f90	End of this set of not-so-fundamental changes. Summary:	2009-08-03 09:19:02 +00:00
set_defaults_pw.f90	Minor cleanup in xml data file, minor pw-cp merge (calculation of number	2011-02-17 21:27:28 +00:00
set_drhoc.f90	End of this set of not-so-fundamental changes. Summary:	2009-08-03 09:19:02 +00:00
set_dvscf.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
set_int12_nc.f90	Further use of nspin_mag in array dimensions.	2009-10-23 13:22:05 +00:00
set_irr.f90	Bug fix: a problem with the new ordering of the modes in presence of accidental	2011-03-03 17:10:02 +00:00
set_irr_mode.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
set_irr_nosym.f90	Parameter max_irr_dim removed from phonon and from d3.	2009-10-20 05:59:54 +00:00
set_irr_sym.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
setlocq.f90	Patch for Coulomb potential in phonon calculations	2009-08-21 15:44:43 +00:00
setqmod.f90	dbl => DP (defined as previously dbl was)	2005-08-28 14:09:42 +00:00
setup_dgc.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
sgam_ph.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
smallgq.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
solve_e.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
solve_e2.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
solve_e_fpol.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
solve_e_nscf.f90	More variable unification: module gvecs and gsmooth merged (new name: gvecs),	2010-12-24 10:19:22 +00:00
solve_linter.f90	Small cleanup.	2011-03-07 17:37:10 +00:00
star_q.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
stop_ph.f90	programs started with mp_global_start should end with mp_global_end. Not a	2010-02-25 20:03:07 +00:00
summarize.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
sym_and_write_zue.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
sym_def.f90	End of this set of not-so-fundamental changes. Summary:	2009-08-03 09:19:02 +00:00
sym_dmag.f90	More merge of grid dimensions:	2010-10-26 08:28:22 +00:00
sym_dmage.f90	More merge of grid dimensions:	2010-10-26 08:28:22 +00:00
symdvscf.f90	More merge of grid dimensions:	2010-10-26 08:28:22 +00:00
symdyn_munu.f90	End of this set of not-so-fundamental changes. Summary:	2009-08-03 09:19:02 +00:00
symdynph_gq.f90	End of this set of not-so-fundamental changes. Summary:	2009-08-03 09:19:02 +00:00
syme.f90	More merge of grid dimensions:	2010-10-26 08:28:22 +00:00
syme2.f90	More merge of grid dimensions:	2010-10-26 08:28:22 +00:00
symm.f90	End of this set of not-so-fundamental changes. Summary:	2009-08-03 09:19:02 +00:00
tra_write_matrix.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
transform_alphasum_nc.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
transform_alphasum_so.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
transform_dbecsum_nc.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
transform_dbecsum_so.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
transform_int_nc.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
transform_int_so.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
trntnsc.f90	End of this set of not-so-fundamental changes. Summary:	2009-08-03 09:19:02 +00:00
write_dyn_on_file.f90	Format not appropriate for > 100 atoms, extended (courtesy o Roman	2010-12-21 15:19:08 +00:00
write_epsilon_and_zeu.f90	Dynamical matrix in xml format. Part 1: ph writes.	2010-08-03 09:26:47 +00:00
write_matrix.f90	dbl => DP (defined as previously dbl was)	2005-08-28 14:09:42 +00:00
write_ramtns.f90	Dynamical matrix in xml format. Part 1: ph writes.	2010-08-03 09:26:47 +00:00
write_rec.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00
xk_wk_collect.f90	Added the possibility to calculate the electron-phonon interaction with pools.	2010-10-06 15:54:13 +00:00
zstar_eu.f90	More cft3/cft3s => fwfft/invfft conversion	2010-08-28 13:48:36 +00:00
zstar_eu_us.f90	Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the	2010-12-31 13:18:20 +00:00