| .. |
|
Makefile
|
Merge of initial printout between CP and PW: CPV/environment.f90 moved
|
2009-11-06 17:28:19 +00:00 |
|
add_dkmds.f90
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becp_type used more extensively in the phonon code.
|
2009-10-21 06:34:59 +00:00 |
|
add_for_charges.f90
|
Further cleanup using becp_type.
|
2009-10-20 13:46:17 +00:00 |
|
add_zstar_ue.f90
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End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
add_zstar_ue_us.f90
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End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
addcore.f90
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End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
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adddvepsi_us.f90
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Small cleanup.
|
2009-10-23 04:58:50 +00:00 |
|
adddvscf.f90
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Some cleanup due to the use of becp_type.
|
2009-10-20 12:50:28 +00:00 |
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addnlcc.f90
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Save memory in the nonmagnetic spin-orbit case. Some variables are
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2009-10-23 11:11:36 +00:00 |
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addnlcc_zstar_eu_us.f90
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End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
addusdbec.f90
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additional bec_type-related changes
|
2009-09-21 13:38:34 +00:00 |
|
addusdbec_nc.f90
|
additional bec_type-related changes
|
2009-09-21 13:38:34 +00:00 |
|
addusddens.f90
|
Further use of nspin_mag in array dimensions.
|
2009-10-23 13:22:05 +00:00 |
|
addusddense.f90
|
Further use of nspin_mag in array dimensions.
|
2009-10-23 13:22:05 +00:00 |
|
addusdynmat.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
addusldos.f90
|
Further use of nspin_mag in array dimensions.
|
2009-10-23 13:22:05 +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_pert.f90
|
Small change: Allocate and deallocate pert in the same file.
|
2009-11-23 07:56:31 +00:00 |
|
allocate_phq.f90
|
Further use of nspin_mag in array dimensions.
|
2009-10-23 13:22:05 +00:00 |
|
apply_dpot.f90
|
Save memory in the nonmagnetic spin-orbit case. Some variables are
|
2009-10-23 11:11:36 +00:00 |
|
bcast_ph_input.f90
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A general cleanup of the phonon parallelism. Now the mp_bcast is done
|
2009-11-19 10:15:37 +00:00 |
|
ccg_psi.f90
|
More cleanup from Axel:
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2006-12-02 17:58:50 +00:00 |
|
cch_psi_all.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +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
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
cgsolve_all_imfreq.f90
|
authorship of cgsolve_all_imfreq
|
2009-08-07 12:45:10 +00:00 |
|
ch_psi_all.f90
|
Some cleanup due to the use of becp_type.
|
2009-10-20 12:50:28 +00:00 |
|
check_initial_status.f90
|
The existence of the restart and recover files is checked only once.
|
2009-11-16 16:01:00 +00:00 |
|
check_restart_recover.f90
|
Cleanup.
|
2009-11-13 17:14:12 +00:00 |
|
chi_test.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
clean_pw_ph.f90
|
A major reorganization of the phonon recover logic.
|
2009-11-16 17:04:25 +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
|
Bug fix: fildrho is opened by ionode but was closed by all processors with
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2009-11-20 14:58:47 +00:00 |
|
compute_alphasum.f90
|
A major reorganization of the phonon recover logic.
|
2009-11-16 17:04:25 +00:00 |
|
compute_becalp.f90
|
A major reorganization of the phonon recover logic.
|
2009-11-16 17:04:25 +00:00 |
|
compute_becsum_ph.f90
|
A major reorganization of the phonon recover logic.
|
2009-11-16 17:04:25 +00:00 |
|
compute_drhous.f90
|
becp_type used more extensively in the phonon code.
|
2009-10-21 06:34:59 +00:00 |
|
compute_drhous_nc.f90
|
Save memory in the nonmagnetic spin-orbit case. Some variables are
|
2009-10-23 11:11:36 +00:00 |
|
compute_dvloc.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
compute_nldyn.f90
|
A major reorganization of the phonon recover logic.
|
2009-11-16 17:04:25 +00:00 |
|
compute_vsgga.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +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
|
Phonon parallelization cleanup: Another bcast limited to its image.
|
2009-11-23 08:24:00 +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
|
Small change: Allocate and deallocate pert in the same file.
|
2009-11-23 07:56:31 +00:00 |
|
dgradcorr.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
dhdrhopsi.f90
|
variables ortho_para and use_task_group moved from control_flags to
|
2009-11-09 16:07:19 +00:00 |
|
dielec.f90
|
Avoid repeating electric field calculations if the tensors are available
|
2009-11-12 17:17:14 +00:00 |
|
dielec_test.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
drho.f90
|
A major reorganization of the phonon recover logic.
|
2009-11-16 17:04:25 +00:00 |
|
drhodv.f90
|
More bec_type use.
|
2009-10-27 13:13:15 +00:00 |
|
drhodvloc.f90
|
Small change to comments.
|
2009-11-11 17:23:54 +00:00 |
|
drhodvnl.f90
|
More bec_type use.
|
2009-10-27 13:13:15 +00:00 |
|
drhodvus.f90
|
Small change to comments.
|
2009-11-11 17:23:54 +00:00 |
|
dv_of_drho.f90
|
Save memory in the nonmagnetic spin-orbit case. Some variables are
|
2009-10-23 11:11:36 +00:00 |
|
dvanqq.f90
|
A major reorganization of the phonon recover logic.
|
2009-11-16 17:04:25 +00:00 |
|
dvkb3.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
dvpsi_e.f90
|
Some cleanup due to the use of becp_type.
|
2009-10-20 12:50:28 +00:00 |
|
dvpsi_e2.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
dvqpsi_us.f90
|
Small cleanup.
|
2009-10-20 06:37:50 +00:00 |
|
dvqpsi_us_only.f90
|
becp_type used more extensively in the phonon code.
|
2009-10-21 06:34:59 +00:00 |
|
dyndia.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
dynmat.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
dynmat0.f90
|
Small changes, forgotten in previous commits.
|
2009-11-23 16:37:11 +00:00 |
|
dynmat_us.f90
|
becp_type used more extensively in the phonon code.
|
2009-10-21 06:34:59 +00:00 |
|
dynmatcc.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
dynmatrix.f90
|
A very small bug preventing compilation: lgamma was not declared from the corresponding unit
|
2009-11-18 15:51:47 +00:00 |
|
ef_shift.f90
|
Further use of nspin_mag in array dimensions.
|
2009-10-23 13:22:05 +00:00 |
|
el_opt.f90
|
A general cleanup of the phonon parallelism. Now the mp_bcast is done
|
2009-11-19 10:15:37 +00:00 |
|
elph.f90
|
dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
|
elphon.f90
|
A general cleanup of the phonon parallelism. Now the mp_bcast is done
|
2009-11-19 10:15:37 +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
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
generate_dynamical_matrix_c.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
generate_effective_charges_c.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
gmressolve_all.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
h_psiq.f90
|
Small cleanup due to recent changes of becp.
|
2009-10-14 14:47:36 +00:00 |
|
hdiag.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
incdrhoscf.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
incdrhoscf_nc.f90
|
Save memory in the nonmagnetic spin-orbit case. Some variables are
|
2009-10-23 11:11:36 +00:00 |
|
incdrhous.f90
|
becp_type used more extensively in the phonon code.
|
2009-10-21 06:34:59 +00:00 |
|
incdrhous_nc.f90
|
Save memory in the nonmagnetic spin-orbit case. Some variables are
|
2009-10-23 11:11:36 +00:00 |
|
initialize_ph.f90
|
Cleanup.
|
2009-11-13 17:14:12 +00:00 |
|
io_pattern.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
localdos.f90
|
Further use of nspin_mag in array dimensions.
|
2009-10-23 13:22:05 +00:00 |
|
make.depend
|
Variable 'multiplicity' removed from input
|
2009-11-24 09:10:27 +00:00 |
|
matdyn.f90
|
Bug fix: in some cases the k point reduction was not done correctly when
|
2009-11-17 08:38:01 +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
|
Very small cleanup.
|
2009-11-02 13:15:45 +00:00 |
|
openfilq.f90
|
A major reorganization of the phonon recover logic.
|
2009-11-16 17:04:25 +00:00 |
|
orthogonalize.f90
|
Another small cleanup due to the becp modifications.
|
2009-10-14 15:19:08 +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
|
A major reorganization of the phonon recover logic.
|
2009-11-16 17:04:25 +00:00 |
|
phcom.f90
|
Small problem in yesterday commit.
|
2009-11-24 06:38:37 +00:00 |
|
phescf.f90
|
A major reorganization of the phonon recover logic.
|
2009-11-16 17:04:25 +00:00 |
|
phonon.f90
|
Small changes, forgotten in previous commits.
|
2009-11-23 16:37:11 +00:00 |
|
phq_init.f90
|
Further cleanup of the main phonon driver.
|
2009-10-28 17:01:25 +00:00 |
|
phq_readin.f90
|
Small change. For tests max_seconds=1 is too long.
|
2009-11-24 14:45:09 +00:00 |
|
phq_recover.f90
|
A major reorganization of the phonon recover logic.
|
2009-11-16 17:04:25 +00:00 |
|
phq_setup.f90
|
A small problem with the new recover.
|
2009-11-20 15:56:28 +00:00 |
|
phq_summary.f90
|
Small change of ph.x output.
|
2009-10-23 13:25:11 +00:00 |
|
phqscf.f90
|
Small cleanup.
|
2009-11-17 11:41:12 +00:00 |
|
polariz.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
prepare_q.f90
|
Small cleanup.
|
2009-11-13 17:15:30 +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
|
becp_type used more extensively in the phonon code.
|
2009-10-21 06:34:59 +00:00 |
|
psym_dmag.f90
|
Small change.
|
2009-11-09 15:33:00 +00:00 |
|
psym_dmage.f90
|
Small change.
|
2009-11-09 15:33:00 +00:00 |
|
psymdvscf.f90
|
Save memory in the nonmagnetic spin-orbit case. Some variables are
|
2009-10-23 11:11:36 +00:00 |
|
psyme.f90
|
Save memory in the nonmagnetic spin-orbit case. Some variables are
|
2009-10-23 11:11:36 +00:00 |
|
psyme2.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
punch_plot_e.f90
|
Very small cleanup.
|
2009-11-02 13:15:45 +00:00 |
|
punch_plot_ph.f90
|
Bug fix: a file was opened by ionode and closed by all nodes.
|
2009-11-14 04:59:57 +00:00 |
|
q2qstar_ph.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
q2r.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
q_points.f90
|
Variable lnscf removed from the phonon recover file.
|
2009-03-06 08:17:06 +00:00 |
|
qdipol_cryst.f90
|
dpqq and dpqq_so are now kept in the crystal basis.
|
2009-10-20 06:18:03 +00:00 |
|
raman.f90
|
A major reorganization of the phonon recover logic.
|
2009-11-16 17:04:25 +00:00 |
|
raman_mat.f90
|
becp_type used more extensively in the phonon code.
|
2009-10-21 06:34:59 +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
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +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
|
Small changes, forgotten in previous commits.
|
2009-11-23 16:37:11 +00:00 |
|
save_ph_input.f90
|
A major reorganization of the phonon recover logic.
|
2009-11-16 17:04:25 +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
|
Bug fix: in some cases the k point reduction was not done correctly when
|
2009-11-17 08:38:01 +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
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +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
|
A general cleanup of the phonon parallelism. Now the mp_bcast is done
|
2009-11-19 10:15:37 +00:00 |
|
set_irr_mode.f90
|
Parameter max_irr_dim removed from phonon and from d3.
|
2009-10-20 05:59:54 +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
|
A general cleanup of the phonon parallelism. Now the mp_bcast is done
|
2009-11-19 10:15:37 +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
|
Further use of nspin_mag in array dimensions.
|
2009-10-23 13:22:05 +00:00 |
|
sgam_ph.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
smallgq.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
solve_e.f90
|
A tentative to improve the recover feature of the phonon. When stopping for
|
2009-11-23 14:58:19 +00:00 |
|
solve_e2.f90
|
A tentative to improve the recover feature of the phonon. When stopping for
|
2009-11-23 14:58:19 +00:00 |
|
solve_e_fpol.f90
|
A tentative to improve the recover feature of the phonon. When stopping for
|
2009-11-23 14:58:19 +00:00 |
|
solve_e_nscf.f90
|
Subtle bug fix: zue was not correct after an elop calculation because
|
2009-11-16 13:16:46 +00:00 |
|
solve_linter.f90
|
A tentative to improve the recover feature of the phonon. When stopping for
|
2009-11-23 14:58:19 +00:00 |
|
star_q.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
stop_ph.f90
|
A tentative to improve the recover feature of the phonon. When stopping for
|
2009-11-23 14:58:19 +00:00 |
|
summarize.f90
|
Avoid repeating electric field calculations if the tensors are available
|
2009-11-12 17:17:14 +00:00 |
|
sym_and_write_zue.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +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
|
Save memory in the nonmagnetic spin-orbit case. Some variables are
|
2009-10-23 11:11:36 +00:00 |
|
sym_dmage.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
sym_elop.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
symdvscf.f90
|
Save memory in the nonmagnetic spin-orbit case. Some variables are
|
2009-10-23 11:11:36 +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
|
Save memory in the nonmagnetic spin-orbit case. Some variables are
|
2009-10-23 11:11:36 +00:00 |
|
syme2.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
symm.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
symram.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
tra_write_matrix.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
transform_alphasum_nc.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
|
transform_alphasum_so.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
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transform_dbecsum_nc.f90
|
Further use of nspin_mag in array dimensions.
|
2009-10-23 13:22:05 +00:00 |
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transform_dbecsum_so.f90
|
Further use of nspin_mag in array dimensions.
|
2009-10-23 13:22:05 +00:00 |
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transform_int_nc.f90
|
Save memory in the nonmagnetic spin-orbit case. Some variables are
|
2009-10-23 11:11:36 +00:00 |
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transform_int_so.f90
|
Save memory in the nonmagnetic spin-orbit case. Some variables are
|
2009-10-23 11:11:36 +00:00 |
|
trntnsc.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
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trntnsr_3.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +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
|
Cleanup of the phonon code. epsilon and zstar are written by only one routine.
|
2009-07-31 15:05:13 +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
|
A major reorganization of the phonon recover logic.
|
2009-11-16 17:04:25 +00:00 |
|
zstar_eu.f90
|
Avoid repeating electric field calculations if the tensors are available
|
2009-11-12 17:17:14 +00:00 |
|
zstar_eu_us.f90
|
End of this set of not-so-fundamental changes. Summary:
|
2009-08-03 09:19:02 +00:00 |
0f2eea7b91