.. |
Makefile
|
Misc pseudopotential cleanup: upf_to_internal merged between CP and PW;
|
2007-03-18 19:24:56 +00:00 |
add_dkmds.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
add_for_charges.f90
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Excessive usage of memory fixed
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2006-03-08 11:18:15 +00:00 |
add_zstar_ue.f90
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Bug fix: US effective charges and dynamical matrix were wrong in insulators
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2006-11-22 10:54:28 +00:00 |
add_zstar_ue_us.f90
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Added a routine that writes on file the matrix elements of the p operator.
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2006-12-06 10:39:16 +00:00 |
addcore.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
adddvepsi_us.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
adddvscf.f90
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Phonon in the noncollinear and spin-orbit case. Routines with more complex
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2007-02-08 13:40:53 +00:00 |
addnlcc.f90
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Phonon in the noncollinear and spin-orbit case. Routines with small changes.
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2007-02-08 13:07:07 +00:00 |
addnlcc_zstar_eu_us.f90
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More small changes to funct module, some clean up of the EXX part.
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2005-11-04 11:47:42 +00:00 |
addusdbec.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
addusdbec_nc.f90
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Phonon in the noncollinear and spin-orbit case. New routines.
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2007-02-08 13:17:38 +00:00 |
addusddens.f90
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Phonon in the noncollinear and spin-orbit case. Routines with small changes.
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2007-02-08 13:07:07 +00:00 |
addusddense.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
addusdynmat.f90
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Phonon in the noncollinear and spin-orbit case. Routines with more complex
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2007-02-08 13:40:53 +00:00 |
addusldos.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
allocate_part.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +00:00 |
allocate_phq.f90
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Phonon in the noncollinear and spin-orbit case. Routines with small changes.
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2007-02-08 13:07:07 +00:00 |
bcast_ph_input.f90
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Unused variable 'filelph' removed
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2007-03-05 09:31:51 +00:00 |
bcast_ph_input1.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +00:00 |
ccg_psi.f90
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More cleanup from Axel:
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2006-12-02 17:58:50 +00:00 |
cch_psi_all.f90
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Calculation of finite (imaginary) frequency polarizability added.
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2006-03-30 09:43:38 +00:00 |
cft_wave.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
cg_psi.f90
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Phonon in the noncollinear and spin-orbit case. Routines with small changes.
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2007-02-08 13:07:07 +00:00 |
cgsolve_all.f90
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Phonon in the noncollinear and spin-orbit case. Routines with small changes.
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2007-02-08 13:07:07 +00:00 |
ch_psi_all.f90
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Phonon in the noncollinear and spin-orbit case. Routines with more complex
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2007-02-08 13:40:53 +00:00 |
chi_test.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
clinear.f90
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Bug in clinear fixed (courtesy of Yingli Niu)
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2006-10-04 14:08:11 +00:00 |
close_phq.f90
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Problems in Raman + dispersion calculation due to arrays not deallocated
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2007-01-19 15:22:32 +00:00 |
compute_alphasum.f90
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Phonon in the noncollinear and spin-orbit case. Routines with more complex
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2007-02-08 13:40:53 +00:00 |
compute_becalp.f90
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Phonon in the noncollinear and spin-orbit case. Routines with more complex
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2007-02-08 13:40:53 +00:00 |
compute_becsum.f90
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Phonon in the noncollinear and spin-orbit case. Routines with more complex
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2007-02-08 13:40:53 +00:00 |
compute_drhous.f90
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Phonon in the noncollinear and spin-orbit case. Routines with more complex
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2007-02-08 13:40:53 +00:00 |
compute_drhous_nc.f90
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Phonon in the noncollinear and spin-orbit case. New routines.
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2007-02-08 13:17:38 +00:00 |
compute_dvloc.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
compute_nldyn.f90
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Phonon in the noncollinear and spin-orbit case. Routines with more complex
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2007-02-08 13:40:53 +00:00 |
compute_weight.f90
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Minor cleanup (lgauss used whenever appropriate)
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2006-12-18 18:28:42 +00:00 |
d2ionq.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
d2mxc.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
davcio_drho.f90
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Better fix: davcio_drho writes and reads from a single task
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2006-10-24 16:47:25 +00:00 |
deallocate_part.f90
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Added copyright notice where missing (please check)
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2005-03-21 14:01:19 +00:00 |
deallocate_phq.f90
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Phonon in the noncollinear and spin-orbit case. Routines with small changes.
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2007-02-08 13:07:07 +00:00 |
dgcxc.f90
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Modules/functionals.f90 modified.
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2005-11-02 15:42:06 +00:00 |
dgcxc_spin.f90
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Modules/functionals.f90 modified.
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2005-11-02 15:42:06 +00:00 |
dgradcorr.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
dhdrhopsi.f90
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Minor corrections ot Raman output
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2006-10-25 12:28:19 +00:00 |
dielec.f90
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Added two flags, lrpa and lnoloc to print the dielectric constant
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2006-11-27 08:58:23 +00:00 |
dielec_test.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
drho.f90
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Phonon in the noncollinear and spin-orbit case. Routines with more complex
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2007-02-08 13:40:53 +00:00 |
drhodv.f90
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Phonon in the noncollinear and spin-orbit case. Routines with more complex
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2007-02-08 13:40:53 +00:00 |
drhodvloc.f90
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Phonon in the noncollinear and spin-orbit case. Routines with small changes.
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2007-02-08 13:07:07 +00:00 |
drhodvnl.f90
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Phonon in the noncollinear and spin-orbit case. Routines with more complex
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2007-02-08 13:40:53 +00:00 |
drhodvus.f90
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Phonon in the noncollinear and spin-orbit case. Routines with small changes.
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2007-02-08 13:07:07 +00:00 |
dv_of_drho.f90
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Phonon in the noncollinear and spin-orbit case. Routines with small changes.
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2007-02-08 13:07:07 +00:00 |
dvanqq.f90
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Phonon in the noncollinear and spin-orbit case. Routines with more complex
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2007-02-08 13:40:53 +00:00 |
dvkb3.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
dvpsi_e.f90
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Compatibility with the previous changes.
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2007-02-08 13:57:01 +00:00 |
dvpsi_e2.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
dvqpsi_us.f90
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Phonon in the noncollinear and spin-orbit case. Routines with more complex
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2007-02-08 13:40:53 +00:00 |
dvqpsi_us_only.f90
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Phonon in the noncollinear and spin-orbit case. Routines with more complex
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2007-02-08 13:40:53 +00:00 |
dyndia.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
dynmat0.f90
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Cleanup
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2005-12-21 11:20:28 +00:00 |
dynmat_us.f90
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Phonon in the noncollinear and spin-orbit case. Routines with more complex
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2007-02-08 13:40:53 +00:00 |
dynmatcc.f90
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Phonon in the noncollinear and spin-orbit case. Routines with small changes.
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2007-02-08 13:07:07 +00:00 |
dynmatrix.f90
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The single-mode calculation should end with status 0, not 1, otherwise
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2007-03-23 08:32:42 +00:00 |
ef_shift.f90
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Phonon in the noncollinear and spin-orbit case. Routines with more complex
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2007-02-08 13:40:53 +00:00 |
el_opt.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
elph.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
elphon.f90
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gaussian broadening range used in el-ph calculation reduced by a
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2007-02-08 16:35:56 +00:00 |
find_equiv_sites.f90
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The new variable lgamma_gamma has been introduced in ph.x.
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2006-07-26 15:02:37 +00:00 |
find_mode_sym.f90
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If lgamma=.true., find_mode_sym writes a label to identify
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2007-02-24 14:51:00 +00:00 |
generate_dynamical_matrix_c.f90
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The new variable lgamma_gamma has been introduced in ph.x.
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2006-07-26 15:02:37 +00:00 |
gmressolve_all.f90
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More miscellanous cleanup from Axel:
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2006-12-12 11:02:09 +00:00 |
h_psiq.f90
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Phonon in the noncollinear and spin-orbit case. Routines with more complex
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2007-02-08 13:40:53 +00:00 |
hdiag.f90
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Fixed recently introduced compilation error + bad call to cinitcgg
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2007-01-22 10:54:24 +00:00 |
incdrhoscf.f90
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In the routine incdrhoscf the variable mode is not used.
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2007-02-06 15:46:49 +00:00 |
incdrhoscf_nc.f90
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Phonon in the noncollinear and spin-orbit case. New routines.
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2007-02-08 13:17:38 +00:00 |
incdrhous.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
incdrhous_nc.f90
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Phonon in the noncollinear and spin-orbit case. New routines.
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2007-02-08 13:17:38 +00:00 |
io_pattern.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
localdos.f90
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Phonon in the noncollinear and spin-orbit case. Routines with more complex
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2007-02-08 13:40:53 +00:00 |
make.depend
|
Misc pseudopotential cleanup: upf_to_internal merged between CP and PW;
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2007-03-18 19:24:56 +00:00 |
newdq.f90
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Phonon in the noncollinear and spin-orbit case. Routines with small changes.
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2007-02-08 13:07:07 +00:00 |
openfilq.f90
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Phonon in the noncollinear and spin-orbit case. Routines with small changes.
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2007-02-08 13:07:07 +00:00 |
pcgreen.f90
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Compatibility with the previous changes.
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2007-02-08 13:57:01 +00:00 |
phcom.f90
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Unused variable 'filelph' removed
|
2007-03-05 09:31:51 +00:00 |
phonon.f90
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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
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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
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If lgamma=.true., find_mode_sym writes a label to identify
|
2007-02-24 14:51:00 +00:00 |
phq_summary.f90
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Small changes. The phonon writes on output the functional used.
|
2007-06-01 16:24:49 +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 |