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quantum-espresso/PH
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deinzer 595bda9fe8 First step to calculate all dyn. matrices needed for the entire dispersion 
in one step with pw.
A new calculation is possible called 'dispersion'
in the phonon card new input parameters are:
nq1, nq2, nq3 : number of q points in the direction
tr2_ph : threshold for the phonon calculation (see also INPUT_PH)
Therefore tr2_ph has been moved from phcom.f90 to Module disp in pwcom.f90
UP TO NOW ONLY THE Q POINTS FOR THE DYN. MATRICES ARE CALCULATED AND PRINTED.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@944 c92efa57-630b-4861-b058-cf58834340f0
 		2004-06-08 16:20:41 +00:00
..
Makefile Cleanup of PWNC. 2004-05-31 12:54:27 +00:00
add_dkmds.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
add_for_charges.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
add_zstar_ue.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
add_zstar_ue_us.f90 becp = <beta|psi> allocated only when needed (except in phonon where it is 2004-05-11 21:08:21 +00:00
addcore.f90 added support for g95 2004-05-06 13:06:16 +00:00
adddvepsi_us.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
adddvscf.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
addnlcc.f90 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 2004-03-07 13:47:42 +00:00
addnlcc_zstar_eu_us.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
addusdbec.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
addusddens.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
addusddense.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
addusdynmat.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
addusldos.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
allocate_part.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
allocate_phq.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
bcast_ph_input.f90 - missing use of iverbosity 2004-04-03 14:42:28 +00:00
bcast_ph_input1.f90 calls to mpi_bcast replaced by calls to interface mp_bicast 2003-03-24 15:25:17 +00:00
cg_psi.f90 PH: cleanup of cgsolve_all in order to reduce memory use. 2004-05-31 16:19:23 +00:00
cgsolve_all.f90 PH: cleanup of cgsolve_all in order to reduce memory use. 2004-05-31 16:19:23 +00:00
ch_psi_all.f90 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 2004-03-07 13:47:42 +00:00
compute_alphasum.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
compute_becalp.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
compute_becsum.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
compute_drhous.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
compute_dvloc.f90 added support for g95 2004-05-06 13:06:16 +00:00
compute_nldyn.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
compute_qdipol.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
compute_weight.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
d2ionq.f90 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 2004-03-07 13:47:42 +00:00
davcio_drho.f90 The array of communicators was non necessary (thanks to SdG): removed everywhere. 2004-03-24 16:30:44 +00:00
dgcxc.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
dgcxc_spin.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
dgradcorr.f90 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 2004-03-07 13:47:42 +00:00
dielec.f90 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 2004-03-07 13:47:42 +00:00
dmxc.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
dmxc_spin.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
drho.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
drhodv.f90 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 2004-03-07 13:47:42 +00:00
drhodvloc.f90 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 2004-03-07 13:47:42 +00:00
drhodvnl.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
drhodvus.f90 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 2004-03-07 13:47:42 +00:00
dv_of_drho.f90 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 2004-03-07 13:47:42 +00:00
dvanqq.f90 missIng array dimensions (int1, int2, .. ) for a parallel build 2004-06-01 08:30:15 +00:00
dvkb3.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
dvpsi_e.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
dvqpsi_us.f90 added support for g95 2004-05-06 13:06:16 +00:00
dvqpsi_us_only.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
dyndia.f90 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 2004-03-07 13:47:42 +00:00
dynmat0.f90 Cleanup: all references to varie replaced by references to control_flags 2004-04-02 13:01:15 +00:00
dynmat_us.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
dynmatcc.f90 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 2004-03-07 13:47:42 +00:00
dynmatrix.f90 Cleanup: all references to varie replaced by references to control_flags 2004-04-02 13:01:15 +00:00
ef_shift.f90 PH: cleanup of cgsolve_all in order to reduce memory use. 2004-05-31 16:19:23 +00:00
elph.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
elphon.f90 Fixed multiple writes to file in parallel execution when calculating 2004-04-15 15:11:03 +00:00
h_psiq.f90 becp = <beta|psi> allocated only when needed (except in phonon where it is 2004-05-11 21:08:21 +00:00
incdrhoscf.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
incdrhous.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
io_pattern.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
localdos.f90 More USPP variables moving around 2004-06-01 21:22:19 +00:00
newdq.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
openfilq.f90 the new punch routine, which writes on the .save file (instead of .pun), 2004-05-07 17:21:24 +00:00
phcom.f90 First step to calculate all dyn. matrices needed for the entire dispersion 2004-06-08 16:20:41 +00:00
phonon.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
phq_init.f90 Part of the variables for ultrasoft pseudopotentials have been moved to a 2004-05-26 11:04:07 +00:00
phq_readin.f90 iargc explicitely declared 2004-05-28 10:29:52 +00:00
phq_recover.f90 Cleanup: all references to varie replaced by references to control_flags 2004-04-02 13:01:15 +00:00
phq_setup.f90 Added check (tetrahedra not allowed) 2004-05-10 14:16:22 +00:00
phq_summary.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
phqscf.f90 Added missing use statements when compiled with -DDEBUG 2004-05-27 18:26:16 +00:00
print_clock_ph.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
psidspsi.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
psymdvscf.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
psyme.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
punch_plot_e.f90 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 2004-03-07 13:47:42 +00:00
punch_plot_ph.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
q2qstar_ph.f90 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 2004-03-07 13:47:42 +00:00
random_matrix.f90 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 2004-03-07 13:47:42 +00:00
rotate_and_add_dyn.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
set_drhoc.f90 Part of the variables for ultrasoft pseudopotentials have been moved to a 2004-05-26 11:04:07 +00:00
set_irr.f90 All references to mpif.h and to the subroutine check.f90 removed by the PWscf and related codes. 2004-03-16 18:14:34 +00:00
set_irr_mode.f90 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 2004-03-07 13:47:42 +00:00
set_irr_nosym.f90 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 2004-03-07 13:47:42 +00:00
setlocq.f90 Pseudopotential cleanup: vnl => vloc_at 2004-04-26 07:25:01 +00:00
setqmod.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
setup_dgc.f90 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 2004-03-07 13:47:42 +00:00
smallgq.f90 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 2004-03-07 13:47:42 +00:00
solve_e.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00
solve_linter.f90 First step to calculate all dyn. matrices needed for the entire dispersion 2004-06-08 16:20:41 +00:00
star_q.f90 Merged noncolinear and colinear symmetries (routines sgama, irrek). 2004-05-21 16:19:20 +00:00
stop_ph.f90 the new punch routine, which writes on the .save file (instead of .pun), 2004-05-07 17:21:24 +00:00
sym_and_write_zue.f90 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 2004-03-07 13:47:42 +00:00
sym_def.f90 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 2004-03-07 13:47:42 +00:00
symdvscf.f90 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 2004-03-07 13:47:42 +00:00
symdyn_munu.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
symdynph_gq.f90 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 2004-03-07 13:47:42 +00:00
syme.f90 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 2004-03-07 13:47:42 +00:00
tra_write_matrix.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
trntnsc.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
write_dyn_on_file.f90 PH: cleanup of cgsolve_all in order to reduce memory use. 2004-05-31 16:19:23 +00:00
write_epsilon_and_zeu.f90 PH: cleanup of cgsolve_all in order to reduce memory use. 2004-05-31 16:19:23 +00:00
write_matrix.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
zstar_eu.f90 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 2004-03-07 13:47:42 +00:00
zstar_eu_us.f90 More USPP_related variables moved to Modules/uspp.f90 2004-05-31 17:55:33 +00:00