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quantum-espresso/PHonon/D3
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giannozz 25a3d719e7 cgather_sym replaced by generic interface gather_grid - there is no reason 
to collect a FFT array on all processors as cgather_sym does, since only the 
first processor writes to file


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11532 c92efa57-630b-4861-b058-cf58834340f0
 		2015-05-08 12:55:32 +00:00
..
Makefile Final (?) set of changes to the build system, especially for Windows (Axel) 2013-11-07 21:06:06 +00:00
allocate_d3.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_d3.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
bcast_d3_input.f90 - more clean-up about mp call without communicator 2013-09-28 23:32:46 +00:00
ch_psi_all2.f90 h_psiq hack: I think it is preferrable to give to igkq the correct value 2012-02-15 20:31:07 +00:00
close_open.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
d0rhod2v.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
d3_exc.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
d3_init.f90 adding explicit communicator in "mp" cals 2013-09-26 20:49:26 +00:00
d3_readin.f90 Variables for task group (actually a single one) moved to where it belongs 2013-11-03 19:16:37 +00:00
d3_recover.f90 - more clean-up about mp call without communicator 2013-09-28 23:32:46 +00:00
d3_setup.f90 In teh case where then umber of crystal symmetry is > 1, but the small group of q has no symmetry, the code was regenerating the patterns instead of reading them from file. 2013-04-09 11:51:48 +00:00
d3_summary.f90 d3 code was not compiling any more after amu_ry 2012-06-22 10:16:19 +00:00
d3_symdyn.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
d3_symdynph.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
d3_valence.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
d3com.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
d3dyn_cc.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
d3ionq.f90 open64 compatibity: #warning compiler directive is depreciated (in general), and it is not supported by open64 2012-02-07 15:55:35 +00:00
d3matrix.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
d3toten.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
d3vrho.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
davcio_drho2.f90 cgather_sym replaced by generic interface gather_grid - there is no reason 2015-05-08 12:55:32 +00:00
dpsi_corr.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
dpsidpsidv.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
dpsidvdpsi.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
dqrhod2v.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
drho_cc.f90 Fixed possible source of troubles where d3 would add non-lineat core correction to fildrho and fild0rho file but never remove it. This caused the calculation to produce wrong results if the same fildrho file was used more then once. Now the core correction is added to a separate file. 2012-02-24 11:29:05 +00:00
drho_drc.f90 adding explicit communicator in "mp" cals 2013-09-26 20:49:26 +00:00
drhod2v.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
dvdpsi.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
dvscf.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
gen_dpdvp.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
gen_dwfc.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
incdrhoscf2.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
make.depend make.depend updated + minor format fix 2013-11-03 20:19:48 +00:00
openfild3.f90 Fixed possible source of troubles where d3 would add non-lineat core correction to fildrho and fild0rho file but never remove it. This caused the calculation to produce wrong results if the same fildrho file was used more then once. Now the core correction is added to a separate file. 2012-02-24 11:29:05 +00:00
print_clock_d3.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
psymd0rho.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
qstar_d3.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
read_ef.f90 - more clean-up about mp call without communicator 2013-09-28 23:32:46 +00:00
rotate_and_add_d3.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
set_d3irr.f90 Problem with dfile_name only doing i/o in ionode solved. 2012-08-21 14:30:44 +00:00
set_efsh.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_sym_irr.f90 More cleanup of parallel modules: mp_global no longer contains references to 2013-10-27 09:09:10 +00:00
solve_linter_d3.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
stop_d3.f90 Fixed possible source of troubles where d3 would add non-lineat core correction to fildrho and fild0rho file but never remove it. This caused the calculation to produce wrong results if the same fildrho file was used more then once. Now the core correction is added to a separate file. 2012-02-24 11:29:05 +00:00
sym_def1.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
symd0rho.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
trntnsc_3.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
w_1gauss.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
write_aux.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
write_d3dyn.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
write_igk.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
writed3dyn_5.f90 PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00