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quantum-espresso/PH
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giannozz 054e721960 Misc pseudopotential cleanup: upf_to_internal merged between CP and PW; 
PAW-related stuff extracted and put into the paw module; various checks
moved to more appropriate places; initialization of obsolete variables
lloc and lmax moved elsewhere; variable zp moved to uspp_param.
All PP-reading subroutines (too many) read zp, not zv; zv is set later.
Summary for pseudopotentials unified and purged of printout of
obsolete/unused/unset variables.
PW/readin.f90 renamed to something more suggestive of what it does
(PW/read_pseudo.f90). Module PW/upf_to_internal.f90 moved to Modules/,
routine upf2internal removed from CPV/read_pseudo.f90.
Harmless error in berry phase + a few bad formats in GIPAW fixed.
Dependencies and Makefiles updated.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3851 c92efa57-630b-4861-b058-cf58834340f0
 		2007-03-18 19:24:56 +00:00
..
Makefile Misc pseudopotential cleanup: upf_to_internal merged between CP and PW; 2007-03-18 19:24:56 +00:00
add_dkmds.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
add_for_charges.f90 Excessive usage of memory fixed 2006-03-08 11:18:15 +00:00
add_zstar_ue.f90 Bug fix: US effective charges and dynamical matrix were wrong in insulators 2006-11-22 10:54:28 +00:00
add_zstar_ue_us.f90 Added a routine that writes on file the matrix elements of the p operator. 2006-12-06 10:39:16 +00:00
addcore.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
adddvepsi_us.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
adddvscf.f90 Phonon in the noncollinear and spin-orbit case. Routines with more complex 2007-02-08 13:40:53 +00:00
addnlcc.f90 Phonon in the noncollinear and spin-orbit case. Routines with small changes. 2007-02-08 13:07:07 +00:00
addnlcc_zstar_eu_us.f90 More small changes to funct module, some clean up of the EXX part. 2005-11-04 11:47:42 +00:00
addusdbec.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
addusdbec_nc.f90 Phonon in the noncollinear and spin-orbit case. New routines. 2007-02-08 13:17:38 +00:00
addusddens.f90 Phonon in the noncollinear and spin-orbit case. Routines with small changes. 2007-02-08 13:07:07 +00:00
addusddense.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
addusdynmat.f90 Phonon in the noncollinear and spin-orbit case. Routines with more complex 2007-02-08 13:40:53 +00:00
addusldos.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
allocate_part.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
allocate_phq.f90 Phonon in the noncollinear and spin-orbit case. Routines with small changes. 2007-02-08 13:07:07 +00:00
bcast_ph_input.f90 Unused variable 'filelph' removed 2007-03-05 09:31:51 +00:00
bcast_ph_input1.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
ccg_psi.f90 More cleanup from Axel: 2006-12-02 17:58:50 +00:00
cch_psi_all.f90 Calculation of finite (imaginary) frequency polarizability added. 2006-03-30 09:43:38 +00:00
cft_wave.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +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 Phonon in the noncollinear and spin-orbit case. Routines with small changes. 2007-02-08 13:07:07 +00:00
ch_psi_all.f90 Phonon in the noncollinear and spin-orbit case. Routines with more complex 2007-02-08 13:40:53 +00:00
chi_test.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
clinear.f90 Bug in clinear fixed (courtesy of Yingli Niu) 2006-10-04 14:08:11 +00:00
close_phq.f90 Problems in Raman + dispersion calculation due to arrays not deallocated 2007-01-19 15:22:32 +00:00
compute_alphasum.f90 Phonon in the noncollinear and spin-orbit case. Routines with more complex 2007-02-08 13:40:53 +00:00
compute_becalp.f90 Phonon in the noncollinear and spin-orbit case. Routines with more complex 2007-02-08 13:40:53 +00:00
compute_becsum.f90 Phonon in the noncollinear and spin-orbit case. Routines with more complex 2007-02-08 13:40:53 +00:00
compute_drhous.f90 Phonon in the noncollinear and spin-orbit case. Routines with more complex 2007-02-08 13:40:53 +00:00
compute_drhous_nc.f90 Phonon in the noncollinear and spin-orbit case. New routines. 2007-02-08 13:17:38 +00:00
compute_dvloc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
compute_nldyn.f90 Phonon in the noncollinear and spin-orbit case. Routines with more complex 2007-02-08 13:40:53 +00:00
compute_weight.f90 Minor cleanup (lgauss used whenever appropriate) 2006-12-18 18:28:42 +00:00
d2ionq.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
d2mxc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
davcio_drho.f90 Better fix: davcio_drho writes and reads from a single task 2006-10-24 16:47:25 +00:00
deallocate_part.f90 Added copyright notice where missing (please check) 2005-03-21 14:01:19 +00:00
deallocate_phq.f90 Phonon in the noncollinear and spin-orbit case. Routines with small changes. 2007-02-08 13:07:07 +00:00
dgcxc.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
dgcxc_spin.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
dgradcorr.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dhdrhopsi.f90 Minor corrections ot Raman output 2006-10-25 12:28:19 +00:00
dielec.f90 Added two flags, lrpa and lnoloc to print the dielectric constant 2006-11-27 08:58:23 +00:00
dielec_test.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
drho.f90 Phonon in the noncollinear and spin-orbit case. Routines with more complex 2007-02-08 13:40:53 +00:00
drhodv.f90 Phonon in the noncollinear and spin-orbit case. Routines with more complex 2007-02-08 13:40:53 +00:00
drhodvloc.f90 Phonon in the noncollinear and spin-orbit case. Routines with small changes. 2007-02-08 13:07:07 +00:00
drhodvnl.f90 Phonon in the noncollinear and spin-orbit case. Routines with more complex 2007-02-08 13:40:53 +00:00
drhodvus.f90 Phonon in the noncollinear and spin-orbit case. Routines with small changes. 2007-02-08 13:07:07 +00:00
dv_of_drho.f90 Phonon in the noncollinear and spin-orbit case. Routines with small changes. 2007-02-08 13:07:07 +00:00
dvanqq.f90 Phonon in the noncollinear and spin-orbit case. Routines with more complex 2007-02-08 13:40:53 +00:00
dvkb3.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dvpsi_e.f90 Compatibility with the previous changes. 2007-02-08 13:57:01 +00:00
dvpsi_e2.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dvqpsi_us.f90 Phonon in the noncollinear and spin-orbit case. Routines with more complex 2007-02-08 13:40:53 +00:00
dvqpsi_us_only.f90 Phonon in the noncollinear and spin-orbit case. Routines with more complex 2007-02-08 13:40:53 +00:00
dyndia.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dynmat0.f90 Cleanup 2005-12-21 11:20:28 +00:00
dynmat_us.f90 Phonon in the noncollinear and spin-orbit case. Routines with more complex 2007-02-08 13:40:53 +00:00
dynmatcc.f90 Phonon in the noncollinear and spin-orbit case. Routines with small changes. 2007-02-08 13:07:07 +00:00
dynmatrix.f90 Phonon in the noncollinear and spin-orbit case. Routines with small changes. 2007-02-08 13:07:07 +00:00
ef_shift.f90 Phonon in the noncollinear and spin-orbit case. Routines with more complex 2007-02-08 13:40:53 +00:00
el_opt.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
elph.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
elphon.f90 gaussian broadening range used in el-ph calculation reduced by a 2007-02-08 16:35:56 +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 If lgamma=.true., find_mode_sym writes a label to identify 2007-02-24 14:51:00 +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
gmressolve_all.f90 More miscellanous cleanup from Axel: 2006-12-12 11:02:09 +00:00
h_psiq.f90 Phonon in the noncollinear and spin-orbit case. Routines with more complex 2007-02-08 13:40:53 +00:00
hdiag.f90 Fixed recently introduced compilation error + bad call to cinitcgg 2007-01-22 10:54:24 +00:00
incdrhoscf.f90 In the routine incdrhoscf the variable mode is not used. 2007-02-06 15:46:49 +00:00
incdrhoscf_nc.f90 Phonon in the noncollinear and spin-orbit case. New routines. 2007-02-08 13:17:38 +00:00
incdrhous.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
incdrhous_nc.f90 Phonon in the noncollinear and spin-orbit case. New routines. 2007-02-08 13:17:38 +00:00
io_pattern.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
localdos.f90 Phonon in the noncollinear and spin-orbit case. Routines with more complex 2007-02-08 13:40:53 +00:00
make.depend Misc pseudopotential cleanup: upf_to_internal merged between CP and PW; 2007-03-18 19:24:56 +00:00
newdq.f90 Phonon in the noncollinear and spin-orbit case. Routines with small changes. 2007-02-08 13:07:07 +00:00
openfilq.f90 Phonon in the noncollinear and spin-orbit case. Routines with small changes. 2007-02-08 13:07:07 +00:00
pcgreen.f90 Compatibility with the previous changes. 2007-02-08 13:57:01 +00:00
phcom.f90 Unused variable 'filelph' removed 2007-03-05 09:31:51 +00:00
phonon.f90 Option "lnscf=.true." ws not working 2007-03-01 14:11:36 +00:00
phq_init.f90 Misc pseudopotential cleanup: upf_to_internal merged between CP and PW; 2007-03-18 19:24:56 +00:00
phq_readin.f90 Unused variable 'filelph' removed 2007-03-05 09:31:51 +00:00
phq_recover.f90 Restart with US PP and electric fields should be fixed now 2006-12-11 16:52:18 +00:00
phq_setup.f90 If lgamma=.true., find_mode_sym writes a label to identify 2007-02-24 14:51:00 +00:00
phq_summary.f90 Misc pseudopotential cleanup: upf_to_internal merged between CP and PW; 2007-03-18 19:24:56 +00:00
phqscf.f90 Yet another bug in phonon restart: it wasn't working if the run was 2006-12-11 15:14:02 +00:00
polariz.f90 More miscellanous cleanup from Axel: 2006-12-12 11:02:09 +00:00
print_clock_ph.f90 More minor changes to restart, cpu time printout 2005-04-21 14:37:21 +00:00
psidspsi.f90 *** empty log message *** 2007-02-13 10:42:55 +00:00
psym_dmag.f90 Phonon in the noncollinear and spin-orbit case. New routines. 2007-02-08 13:17:38 +00:00
psymdvscf.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
psyme.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
psyme2.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
punch_plot_e.f90 The phonon code was writing garbage on output under "Title" 2006-04-06 12:13:54 +00:00
punch_plot_ph.f90 The phonon code was writing garbage on output under "Title" 2006-04-06 12:13:54 +00:00
q2qstar_ph.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
q_points.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
raman.f90 Minor cleanup (lgauss used whenever appropriate) 2006-12-18 18:28:42 +00:00
raman_mat.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
ramanm.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
random_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
rotate_and_add_dyn.f90 More patches from Axel: 2006-12-14 08:53:47 +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_drhoc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
set_dvscf.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
set_int12_nc.f90 Phonon in the noncollinear and spin-orbit case. New routines. 2007-02-08 13:17:38 +00:00
set_irr.f90 All functions used to generate random number collected in a single module. Added two routines 2006-01-25 04:24:49 +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 More miscellanous cleanup from Axel: 2006-12-12 11:02:09 +00:00
setqmod.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
setup_dgc.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
smallgq.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
solve_e.f90 PH: reduce_io moved into control_ph 2007-02-22 10:34:43 +00:00
solve_e2.f90 PH: reduce_io moved into control_ph 2007-02-22 10:34:43 +00:00
solve_e_fpol.f90 PH: reduce_io moved into control_ph 2007-02-22 10:34:43 +00:00
solve_e_nscf.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
solve_linter.f90 PH: reduce_io moved into control_ph 2007-02-22 10:34:43 +00:00
star_q.f90 Phonon in the noncollinear and spin-orbit case. Routines with more complex 2007-02-08 13:40:53 +00:00
stop_ph.f90 iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used 2004-12-10 15:20:46 +00:00
sym_and_write_zue.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
sym_def.f90 Cleanup 2005-12-21 11:20:28 +00:00
sym_dmag.f90 Phonon in the noncollinear and spin-orbit case. New routines. 2007-02-08 13:17:38 +00:00
sym_elop.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
symdvscf.f90 Phonon in the noncollinear and spin-orbit case. Routines with small changes. 2007-02-08 13:07:07 +00:00
symdyn_munu.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
symdynph_gq.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
syme.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
syme2.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
symm.f90 More cleanup from Axel: 2006-12-02 17:58:50 +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 Phonon in the noncollinear and spin-orbit case. New routines. 2007-02-08 13:17:38 +00:00
transform_dbecsum_nc.f90 Phonon in the noncollinear and spin-orbit case. New routines. 2007-02-08 13:17:38 +00:00
transform_dbecsum_so.f90 Phonon in the noncollinear and spin-orbit case. New routines. 2007-02-08 13:17:38 +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 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +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
xk_wk_collect.f90 Bug fix: ph.x was not working with pools and ldisp=.true.. 2007-01-31 17:09:47 +00:00
zstar_eu.f90 Bug fix: US effective charges and dynamical matrix were wrong in insulators 2006-11-22 10:54:28 +00:00
zstar_eu_us.f90 *** empty log message *** 2007-02-13 10:42:55 +00:00