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quantum-espresso/PHonon/PH
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paulatto 80b058d98c A small utility that read the first q from a dynamical matrix file (either xml or plain text), recomputes the system symmetry (starting from the lattice) and generates the star of q. 
Useful for debugging and for producing the star of the wannier-phonon code output. 

Syntax:
  q2qstar.x filein [fileout]

fileout default: filein.rot (old format) or filein.rot.xml (new format)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8784 c92efa57-630b-4861-b058-cf58834340f0
 		2012-03-14 15:53:42 +00:00
..
Makefile Subroutines related to i/o of dynamical matrix in plain-text format moved to io_dyn_mat_old.f90. 2012-03-14 15:50:48 +00:00
acfdtest.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
add_dkmds.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
add_for_charges.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
add_zstar_ue.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
add_zstar_ue_us.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
addcore.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
adddvepsi_us.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
adddvscf.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
addnlcc.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
addnlcc_zstar_eu_us.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
addusdbec.f90 Cleanup of the "divide" routine. I also change the order of arguments 2012-02-20 15:47:33 +00:00
addusdbec_nc.f90 Cleanup of the "divide" routine. I also change the order of arguments 2012-02-20 15:47:33 +00:00
addusddens.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
addusddense.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
addusdynmat.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
addusldos.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
allocate_part.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
allocate_pert.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
allocate_phq.f90 All the punch_plot_ph related stuff moved to punch_plot_ph 2012-02-16 09:16:16 +00:00
apply_dpot.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
bcast_ph_input.f90 Now all the star of drho and dvsct stuff should be fixed, also in parallel, and the el-ph wannier code should be working again. 2012-02-18 12:47:37 +00:00
ccg_psi.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
cch_psi_all.f90 h_psiq hack: I think it is preferrable to give to igkq the correct value 2012-02-15 20:31:07 +00:00
cft_wave.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
cg_psi.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
cgsolve_all.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
cgsolve_all_imfreq.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
ch_psi_all.f90 h_psiq hack: I think it is preferrable to give to igkq the correct value 2012-02-15 20:31:07 +00:00
check_initial_status.f90 Bug fix: a problem with the phonon grid. 2011-11-22 10:58:31 +00:00
check_q_points_sym.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
check_restart_recover.f90 seqopn moved to Modules/io_files.f90 not only to keep company to diropn but also to have an explicit interface. This is necessary to introduce an optional argument to specify the directory (as it had been done for davcio some time ago). This is also necessary for the d3 code, but can also help a finer grained distribution of temporary files. 2012-02-13 15:12:29 +00:00
chi_test.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
clean_pw_ph.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
clinear.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
close_phq.f90 In the case of wannier interpolation of the electron-phonon 2011-12-02 09:22:42 +00:00
commutator_Hx_psi.f90 h_psiq hack: I think it is preferrable to give to igkq the correct value 2012-02-15 20:31:07 +00:00
compute_alphasum.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
compute_becalp.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
compute_becsum_ph.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
compute_drhous.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
compute_drhous_nc.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
compute_dvloc.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
compute_nldyn.f90 Cleanup of the "divide" routine. I also change the order of arguments 2012-02-20 15:47:33 +00:00
compute_vsgga.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
compute_weight.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
d2ionq.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
d2mxc.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
davcio_drho.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
deallocate_part.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
deallocate_phq.f90 All the punch_plot_ph related stuff moved to punch_plot_ph 2012-02-16 09:16:16 +00:00
dfile_autoname.f90 cleanup 2012-02-23 14:56:39 +00:00
dfile_star.f90 Added a fallback mechanism to generate a file name when the q-point does not have a simple rational-number expression (i.e. [0 0 0.99194853094755497]). The mechanism does not really matter a lot as names are generated whil writing but read from a list when seeking the file. 2012-02-23 13:26:53 +00:00
dgradcorr.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
dhdrhopsi.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
dielec.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
dielec_test.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
drho.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
drhodv.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
drhodvloc.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
drhodvnl.f90 Cleanup of the "divide" routine. I also change the order of arguments 2012-02-20 15:47:33 +00:00
drhodvus.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
dv_of_drho.f90 Meaningful variable name 2012-02-22 18:18:52 +00:00
dvanqq.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
dvkb3.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
dvpsi_e.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
dvpsi_e2.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
dvqpsi_us.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
dvqpsi_us_only.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
dyndia.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
dynmat.f90 Minor corrections to printout, upon suggestions by Edoardo Menendez 2012-02-27 17:20:12 +00:00
dynmat0.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
dynmat_us.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
dynmatcc.f90 set_drhoc modified to accept the array drc as input instead of taking it from the module, as it already does for xq. 2012-02-13 15:09:31 +00:00
dynmatrix.f90 Subroutines related to i/o of dynamical matrix in plain-text format moved to io_dyn_mat_old.f90. 2012-03-14 15:50:48 +00:00
ef_shift.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
el_opt.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
el_ph_collect.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
elph.f90 In the case of wannier interpolation of the electron-phonon 2011-12-02 09:22:42 +00:00
elphon.f90 seqopn moved to Modules/io_files.f90 not only to keep company to diropn but also to have an explicit interface. This is necessary to introduce an optional argument to specify the directory (as it had been done for davcio some time ago). This is also necessary for the d3 code, but can also help a finer grained distribution of temporary files. 2012-02-13 15:12:29 +00:00
ep_matrix_element_wannier.f90 Now all the star of drho and dvsct stuff should be fixed, also in parallel, and the el-ph wannier code should be working again. 2012-02-18 12:47:37 +00:00
find_equiv_sites.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
find_mode_sym.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
fqha.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
generate_dynamical_matrix_c.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
generate_effective_charges_c.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
gmressolve_all.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
h_psiq.f90 h_psiq hack: I think it is preferrable to give to igkq the correct value 2012-02-15 20:31:07 +00:00
hdiag.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
incdrhoscf.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
incdrhoscf_nc.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
incdrhous.f90 Cleanup of the "divide" routine. I also change the order of arguments 2012-02-20 15:47:33 +00:00
incdrhous_nc.f90 Cleanup of the "divide" routine. I also change the order of arguments 2012-02-20 15:47:33 +00:00
init_representations.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
initialize_ph.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
io_dyn_mat.f90 Small cleanup. 2011-12-12 13:31:56 +00:00
io_dyn_mat_old.f90 Subroutines related to i/o of dynamical matrix in plain-text format moved to io_dyn_mat_old.f90. 2012-03-14 15:50:48 +00:00
io_pattern.f90 seqopn moved to Modules/io_files.f90 not only to keep company to diropn but also to have an explicit interface. This is necessary to introduce an optional argument to specify the directory (as it had been done for davcio some time ago). This is also necessary for the d3 code, but can also help a finer grained distribution of temporary files. 2012-02-13 15:12:29 +00:00
lambda.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
localdos.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
make.depend Coommunicators in mix_pot reverted to previous value; mix_pot is 2012-02-22 14:50:25 +00:00
matdyn.f90 Further documentation improvement. 2012-02-17 09:21:35 +00:00
mix_pot.f90 Coommunicators in mix_pot reverted to previous value; mix_pot is 2012-02-22 14:50:25 +00:00
mode_group.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
newdq.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
open_dvscf_star_q.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
openfilq.f90 Now all the star of drho and dvsct stuff should be fixed, also in parallel, and the el-ph wannier code should be working again. 2012-02-18 12:47:37 +00:00
orthogonalize.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
pcgreen.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
ph_restart.f90 Change in the flags for the electron-phonon calculation. 2011-10-06 08:20:16 +00:00
phcom.f90 Now all the star of drho and dvsct stuff should be fixed, also in parallel, and the el-ph wannier code should be working again. 2012-02-18 12:47:37 +00:00
phescf.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
phonon.f90 Now all the star of drho and dvsct stuff should be fixed, also in parallel, and the el-ph wannier code should be working again. 2012-02-18 12:47:37 +00:00
phq_init.f90 set_drhoc modified to accept the array drc as input instead of taking it from the module, as it already does for xq. 2012-02-13 15:09:31 +00:00
phq_readin.f90 Now all the star of drho and dvsct stuff should be fixed, also in parallel, and the el-ph wannier code should be working again. 2012-02-18 12:47:37 +00:00
phq_recover.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
phq_setup.f90 Check that the atoms selected by nat_todo do not depass the actual number of atoms 2012-02-28 16:59:41 +00:00
phq_summary.f90 Correctly report 4-fold degenerate irreps 2012-02-17 14:55:12 +00:00
phqscf.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
polariz.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
prepare_q.f90 A few changes to have example 3 and 5 working again. The el-ph with wannier code (the Calandra one) is not working yet, I'll fix it in the next few days. 2012-02-14 17:37:51 +00:00
prepare_sym_analysis.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
print_clock_ph.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
psidspsi.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
psym_dmag.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
psym_dmage.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
psymdvscf.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
psyme.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
psyme2.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
punch_plot_e.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
q2qstar.f90 A small utility that read the first q from a dynamical matrix file (either xml or plain text), recomputes the system symmetry (starting from the lattice) and generates the star of q. 2012-03-14 15:53:42 +00:00
q2qstar_ph.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
q2r.f90 Subroutines related to i/o of dynamical matrix in plain-text format moved to io_dyn_mat_old.f90. 2012-03-14 15:50:48 +00:00
q_points.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
q_points_wannier.f90 Now all the star of drho and dvsct stuff should be fixed, also in parallel, and the el-ph wannier code should be working again. 2012-02-18 12:47:37 +00:00
qdipol_cryst.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
raman.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
raman_mat.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
ramanm.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
random_matrix.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
rigid.f90 More conversion constants harmonization - untested 2011-11-26 11:06:27 +00:00
rotate_and_add_dyn.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
run_pwscf.f90 seqopn moved to Modules/io_files.f90 not only to keep company to diropn but also to have an explicit interface. This is necessary to introduce an optional argument to specify the directory (as it had been done for davcio some time ago). This is also necessary for the d3 code, but can also help a finer grained distribution of temporary files. 2012-02-13 15:12:29 +00:00
save_ph_input.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
set_asr_c.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
set_defaults_pw.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
set_drhoc.f90 set_drhoc modified to accept the array drc as input instead of taking it from the module, as it already does for xq. 2012-02-13 15:09:31 +00:00
set_dvscf.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
set_int12_nc.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
set_irr.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
set_irr_mode.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
set_irr_nosym.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
set_irr_sym.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
setlocq.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
setqmod.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
setup_dgc.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
sgam_ph.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
smallgq.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
solve_e.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
solve_e2.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
solve_e_fpol.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
solve_e_nscf.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
solve_linter.f90 Added a check when running in parallel to assure that every processor converges at the same time. This is always true in principle but relies on duplicated calculation of dv_of_drho and mix_potential. It can also be true in case of bugs, which should now be detected more easily. 2012-02-23 13:24:50 +00:00
star_q.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
stop_ph.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
summarize.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
sym_and_write_zue.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
sym_def.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
sym_dmag.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
sym_dmage.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
symdvscf.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
symdyn_munu.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
symdynph_gq.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
syme.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
syme2.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
symm.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
tra_write_matrix.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
transform_alphasum_nc.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
transform_alphasum_so.f90 Cleanup: Array ijtoh used everywhere instead of the function find_ijh. 2012-01-19 14:23:14 +00:00
transform_dbecsum_nc.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
transform_dbecsum_so.f90 Cleanup: Array ijtoh used everywhere instead of the function find_ijh. 2012-01-19 14:23:14 +00:00
transform_int_nc.f90 Cleanup: Array ijtoh used everywhere instead of the function find_ijh. 2012-01-19 14:23:14 +00:00
transform_int_so.f90 Cleanup: Array ijtoh used everywhere instead of the function find_ijh. 2012-01-19 14:23:14 +00:00
trntnsc.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
write_epsilon_and_zeu.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
write_matrix.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
write_ramtns.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
write_rec.f90 seqopn moved to Modules/io_files.f90 not only to keep company to diropn but also to have an explicit interface. This is necessary to introduce an optional argument to specify the directory (as it had been done for davcio some time ago). This is also necessary for the d3 code, but can also help a finer grained distribution of temporary files. 2012-02-13 15:12:29 +00:00
zstar_eu.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00
zstar_eu_us.f90 No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 2012-02-02 22:12:26 +00:00