| .. |
|
Makefile
|
IN all Makefiles, LIBS replaced by QELIBS, to prevent unlikely but not
|
2018-07-11 19:58:41 +02:00 |
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acfdtest.f90
|
-npot flag to deal with potential parallelization (recently suppressed) mapped into image parallelization
|
2016-03-24 19:14:59 +00:00 |
|
add_dkmds.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
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add_for_charges.f90
|
more changes at the smmothing of beta- and q-funcions
|
2017-07-15 23:16:18 +00:00 |
|
add_zstar_ue.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
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add_zstar_ue_us.f90
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Rename module wavefunctions_module to wavefunctions
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2018-07-12 16:11:48 +02:00 |
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addcore.f90
|
new interface to fft calls
|
2018-01-02 17:45:45 +01:00 |
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addnlcc.f90
|
Two more routines computing gradients collected into gradutils, duplicated
|
2018-01-18 15:08:46 +01:00 |
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addnlcc_zstar_eu_us.f90
|
Two more routines computing gradients collected into gradutils, duplicated
|
2018-01-18 15:08:46 +01:00 |
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addusddens.f90
|
Rename module wavefunctions_module to wavefunctions
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2018-07-12 16:11:48 +02:00 |
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addusddense.f90
|
new interface to fft calls
|
2018-01-02 17:45:45 +01:00 |
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addusdynmat.f90
|
…
|
|
|
addusldos.f90
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Rename module wavefunctions_module to wavefunctions
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2018-07-12 16:11:48 +02:00 |
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allocate_part.f90
|
Added a few variables to control the phonon calculation flow.
|
2013-01-22 14:45:36 +00:00 |
|
allocate_pert.f90
|
…
|
|
|
allocate_phq.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
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alpha2f.f90
|
More utilities using the optimized tetrahedron method of Mitsuaki Kawamura
|
2017-03-22 21:47:02 +00:00 |
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bcast_ph_input.f90
|
Final cleanup of check_stop machinery - only real change in the end:
|
2017-08-25 09:51:34 +00:00 |
|
ccg_psi.f90
|
…
|
|
|
cch_psi_all.f90
|
Last occurrence of h_psiq deleted from phonon. Still present in D3 and GWW.
|
2016-06-14 15:46:08 +00:00 |
|
check_if_partial_dyn.f90
|
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
|
2016-01-20 14:53:42 +00:00 |
|
check_initial_status.f90
|
EPA method.
|
2018-06-13 13:13:46 -07:00 |
|
check_q_points_sym.f90
|
…
|
|
|
check_restart_recover.f90
|
The recent reorganization of pwscf broke the restart of ph.x inside
|
2013-04-17 14:55:50 +00:00 |
|
chi_test.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
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clean_pw_ph.f90
|
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
|
2016-01-20 14:53:42 +00:00 |
|
clinear.f90
|
…
|
|
|
close_phq.f90
|
Removal of I/O of indices in phonon completed. Now only D3 writes the indices
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2016-06-13 15:02:16 +00:00 |
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compute_alphasum.f90
|
becp1 variable moved form phus -> lrus
|
2016-01-22 01:50:14 +00:00 |
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compute_becalp.f90
|
More removal of index I/O in the phonon code - again, shuld be harmless but
|
2016-06-03 13:22:19 +00:00 |
|
compute_becsum_ph.f90
|
becp1 variable moved form phus -> lrus
|
2016-01-22 01:50:14 +00:00 |
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compute_drhous.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
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compute_drhous_nc.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
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compute_dvloc.f90
|
new interface to fft calls
|
2018-01-02 17:45:45 +01:00 |
|
compute_nldyn.f90
|
more changes at the smmothing of beta- and q-funcions
|
2017-07-15 23:16:18 +00:00 |
|
compute_weight.f90
|
Optimized tetrahedra for DFPT, contributed by Mitsuaki Kawamura
|
2016-12-23 12:49:16 +00:00 |
|
d2ionq.f90
|
New code to compute total energy and phonons in 2D materials by enforcing 2D periodic boundary conditions. Inter-layer Coulomb interaction is truncated. Vacuum space need to be larger than the layer size. Also check phonon example17 and input documentation.
|
2017-10-25 10:40:59 +00:00 |
|
d2ionq_mm.f90
|
Neither OpenMP nor MPI was properly working in the routine just added. The
|
2016-04-02 07:44:22 +00:00 |
|
d2mxc.f90
|
…
|
|
|
davcio_drho.f90
|
MAJOR restructuring of the FFTXlib library
|
2017-08-01 20:31:02 +00:00 |
|
deallocate_part.f90
|
Added a few variables to control the phonon calculation flow.
|
2013-01-22 14:45:36 +00:00 |
|
deallocate_phq.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
|
dfile_autoname.f90
|
xlf syntax is actually the good one
|
2013-03-11 10:29:33 +00:00 |
|
dfile_star.f90
|
bugfix, unallocated variables where accessed (but not really used) in the parallel case
|
2017-03-31 14:17:35 +00:00 |
|
dhdrhopsi.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
|
dielec.f90
|
compilation ok with orthogonalize.f90 moved to LR_Modules
|
2016-01-19 22:39:03 +00:00 |
|
dielec_test.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
|
do_phonon.f90
|
EPA method.
|
2018-06-13 13:13:46 -07:00 |
|
do_q2r.f90
|
Some more cleanup of / and \
|
2018-05-28 09:58:35 +02:00 |
|
drho.f90
|
define a generic interface for fft_interpolate and move the correspondig routine to FFTXlib
|
2018-01-08 23:02:08 +01:00 |
|
drhodv.f90
|
More removal of index I/O in the phonon code - again, shuld be harmless but
|
2016-06-03 13:22:19 +00:00 |
|
drhodvloc.f90
|
mp_global substituted with mp_pools, mp_bands, mp_images in the phonon code.
|
2014-01-07 15:46:06 +00:00 |
|
drhodvnl.f90
|
becp1 variable moved form phus -> lrus
|
2016-01-22 01:50:14 +00:00 |
|
drhodvus.f90
|
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12043 c92efa57-630b-4861-b058-cf58834340f0
|
2016-01-21 00:57:35 +00:00 |
|
dvanqq.f90
|
new interface to fft calls
|
2018-01-02 17:45:45 +01:00 |
|
dvkb3.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
|
dvpsi_e.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
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dvpsi_e2.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
|
dvqpsi_us.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
|
dvqpsi_us_only.f90
|
Further removal of I/O for indices - seems to work, please verify
|
2016-06-01 15:32:05 +00:00 |
|
dyndia.f90
|
Misleading printouts "omega(N)=" replaced by "freq (N)=": what is (or should
|
2013-02-15 12:22:55 +00:00 |
|
dynmat.f90
|
Missing initialization to false of new variable loto_2d broke dynmat.x
|
2018-03-19 20:43:22 +01:00 |
|
dynmat0.f90
|
Phonons with DFT+D2. May or may not work.
|
2016-04-02 06:43:47 +00:00 |
|
dynmat_us.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
|
dynmatcc.f90
|
new interface to fft calls
|
2018-01-02 17:45:45 +01:00 |
|
dynmatrix.f90
|
Some improvement in the symmetry analysis of the bands and of the modes.
|
2016-10-06 08:06:30 +00:00 |
|
ef_shift.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
|
el_opt.f90
|
npw should no longer ne used as global variabe
|
2017-05-25 14:08:31 +00:00 |
|
el_ph_collect.f90
|
mp_global substituted with mp_pools, mp_bands, mp_images in the phonon code.
|
2014-01-07 15:46:06 +00:00 |
|
elph.f90
|
EPA method.
|
2018-06-13 13:13:46 -07:00 |
|
elph_scdft_mod.f90
|
nl indexes now in fft type
|
2017-12-24 15:43:44 +01:00 |
|
elph_tetra_mod.f90
|
Fixes for two potential out-of-bound errors - Mitsuaki Kawamura
|
2018-05-15 14:03:33 +02:00 |
|
elphon.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
|
ep_matrix_element_wannier.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
|
epa.f90
|
EPA method.
|
2018-06-13 13:13:46 -07:00 |
|
find_equiv_sites.f90
|
…
|
|
|
find_irrep.f90
|
…
|
|
|
find_mode_sym.f90
|
Some improvement in the symmetry analysis of the bands and of the modes.
|
2016-10-06 08:06:30 +00:00 |
|
fqha.f90
|
Fixes for NAG Fortran compiler -- courtesy of Samuel Poncé and Henry Lambert (Oxford)
|
2015-09-22 20:24:28 +00:00 |
|
generate_dynamical_matrix_c.f90
|
…
|
|
|
generate_effective_charges_c.f90
|
…
|
|
|
gmressolve_all.f90
|
ifdef preprocessor macro refactoring (PHonon package)
|
2016-09-14 20:20:07 +00:00 |
|
hdiag.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
|
incdrhous.f90
|
nl indexes now in fft type
|
2017-12-24 15:43:44 +01:00 |
|
incdrhous_nc.f90
|
nl indexes now in fft type
|
2017-12-24 15:43:44 +01:00 |
|
init_representations.f90
|
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
|
2016-01-20 14:53:42 +00:00 |
|
initialize_ph.f90
|
ch_psi_all.f90 moved to LR_Modules,
|
2016-01-20 08:13:57 +00:00 |
|
io_dyn_mat.f90
|
Small cleanup of unused variables.
|
2015-06-18 14:39:38 +00:00 |
|
io_dyn_mat_old.f90
|
More consistent communicator.
|
2014-01-28 15:04:23 +00:00 |
|
io_pattern.f90
|
More ordering of variable definitions
|
2015-09-17 08:51:10 +00:00 |
|
lambda.f90
|
Slightly change the format of the ouput of lambda
|
2017-07-25 10:26:52 +00:00 |
|
localdos.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
|
make.depend
|
make.depend updated
|
2018-06-28 19:06:54 +02:00 |
|
matdyn.f90
|
Obsolete and misleading comment removed
|
2018-07-17 15:07:49 +02:00 |
|
mix_pot.f90
|
mp_global substituted with mp_pools, mp_bands, mp_images in the phonon code.
|
2014-01-07 15:46:06 +00:00 |
|
mode_group.f90
|
…
|
|
|
obsolete.f90
|
Obsolete calls to rotate_mod in obsolete.f90 (courtesy Mark Filipiak)
|
2017-04-12 17:51:58 +00:00 |
|
openfilq.f90
|
fix in case of lgamma ph computation with collected wave
|
2018-06-28 19:23:00 +02:00 |
|
pcgreen.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
|
ph_restart.f90
|
Again cleanup of / everywhere. Reminder: directory names must have a / (or a \)
|
2018-05-28 10:47:56 +02:00 |
|
phcom.f90
|
Final cleanup of check_stop machinery - only real change in the end:
|
2017-08-25 09:51:34 +00:00 |
|
phescf.f90
|
Moved the "lrpa" variable from the module "control_ph" to the module "control_lr".
|
2016-02-20 17:34:35 +00:00 |
|
phonon.f90
|
Just in case: better to disable phonons with meta-GGA
|
2018-01-16 18:29:18 +01:00 |
|
phq_init.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
|
phq_readin.f90
|
EPA method.
|
2018-06-13 13:13:46 -07:00 |
|
phq_recover.f90
|
ch_psi_all.f90 moved to LR_Modules,
|
2016-01-20 08:13:57 +00:00 |
|
phq_setup.f90
|
define a generic interface for fft_interpolate and move the correspondig routine to FFTXlib
|
2018-01-08 23:02:08 +01:00 |
|
phq_summary.f90
|
Moved the "lrpa" variable from the module "control_ph" to the module "control_lr".
|
2016-02-20 17:34:35 +00:00 |
|
phqscf.f90
|
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12043 c92efa57-630b-4861-b058-cf58834340f0
|
2016-01-21 00:57:35 +00:00 |
|
polariz.f90
|
More removal of index I/O (iunigk)
|
2016-06-13 09:59:33 +00:00 |
|
prepare_q.f90
|
Added fix for phonon restart with tetrahedra (Mitsuaki Kawamura),
|
2017-12-08 08:51:22 +00:00 |
|
prepare_sym_analysis.f90
|
…
|
|
|
print_clock_ph.f90
|
Unused routine h_psiq removed
|
2016-10-09 20:36:06 +00:00 |
|
psidspsi.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
|
psym_dmag.f90
|
MAJOR restructuring of the FFTXlib library
|
2017-08-01 20:31:02 +00:00 |
|
psym_dmage.f90
|
MAJOR restructuring of the FFTXlib library
|
2017-08-01 20:31:02 +00:00 |
|
psymdvscf.f90
|
MAJOR restructuring of the FFTXlib library
|
2017-08-01 20:31:02 +00:00 |
|
psyme.f90
|
MAJOR restructuring of the FFTXlib library
|
2017-08-01 20:31:02 +00:00 |
|
psyme2.f90
|
MAJOR restructuring of the FFTXlib library
|
2017-08-01 20:31:02 +00:00 |
|
punch_plot_e.f90
|
Phonon (hopefully) fixed
|
2016-01-14 16:10:11 +00:00 |
|
q2qstar.f90
|
Check on consistency between symmetries and FFT grids moved from the routine
|
2017-01-21 22:21:37 +00:00 |
|
q2qstar_ph.f90
|
Cleanup. Repeated software moved to separate routines.
|
2013-01-19 17:20:23 +00:00 |
|
q2r.f90
|
q2r.f90 split sothat it can be directly called by "matdyn" (Sasha Fonari)
|
2017-11-15 14:15:45 +00:00 |
|
q2trans.f90
|
q2r.f90 split sothat it can be directly called by "matdyn" (Sasha Fonari)
|
2017-11-15 14:15:45 +00:00 |
|
q2trans_fd.f90
|
More cleanup of double-precision complex that weren't. In the vast majority
|
2017-02-17 14:10:00 +00:00 |
|
q_points.f90
|
EPA method.
|
2018-06-13 13:13:46 -07:00 |
|
q_points_wannier.f90
|
mp_global substituted with mp_pools, mp_bands, mp_images in the phonon code.
|
2014-01-07 15:46:06 +00:00 |
|
raman.f90
|
Optimized tetrahedra for DFPT, contributed by Mitsuaki Kawamura
|
2016-12-23 12:49:16 +00:00 |
|
raman_mat.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
|
ramanm.f90
|
…
|
|
|
random_matrix.f90
|
Forgotten reference to vanished module
|
2017-03-22 20:46:09 +00:00 |
|
read_wfc_rspace_and_fwfft.f90
|
nl indexes now in fft type
|
2017-12-24 15:43:44 +01:00 |
|
rigid.f90
|
Improved robustness of EPW (S. Ponce and C. Verdi)
|
2018-07-01 12:12:38 +01:00 |
|
rotate_and_add_dyn.f90
|
…
|
|
|
rotate_dvscf_star.f90
|
Bug fix: problem with clocks.
|
2013-01-07 14:17:02 +00:00 |
|
rotate_pattern_add.f90
|
smallg_q moved in set_small_group_of_q and other small changes.
|
2013-03-27 08:12:35 +00:00 |
|
run_nscf.f90
|
Ooops ...
|
2017-12-10 16:32:52 +00:00 |
|
save_ph_input.f90
|
…
|
|
|
set_asr_c.f90
|
…
|
|
|
set_drhoc.f90
|
Misc spelling errors
|
2017-10-25 20:08:57 +00:00 |
|
set_dvscf.f90
|
define a generic interface for fft_interpolate and move the correspondig routine to FFTXlib
|
2018-01-08 23:02:08 +01:00 |
|
set_int12_nc.f90
|
set_dbecsum_nc and set_int3_nc extracted from PHonon/PH/set_int12_nc.f90 and moved to LR_Modules as separated files
|
2016-01-22 03:00:30 +00:00 |
|
set_irr.f90
|
Some improvement in the symmetry analysis of the bands and of the modes.
|
2016-10-06 08:06:30 +00:00 |
|
set_irr_nosym.f90
|
…
|
|
|
set_irr_sym.f90
|
More cleanup of double-precision complex that weren't. In the vast majority
|
2017-02-17 14:10:00 +00:00 |
|
set_small_group_of_q.f90
|
set_small_group_of_q delated by mistake, restored
|
2016-01-21 16:04:55 +00:00 |
|
setlocq.f90
|
New code to compute total energy and phonons in 2D materials by enforcing 2D periodic boundary conditions. Inter-layer Coulomb interaction is truncated. Vacuum space need to be larger than the layer size. Also check phonon example17 and input documentation.
|
2017-10-25 10:40:59 +00:00 |
|
sgam_ph.f90
|
smallg_q moved in set_small_group_of_q and other small changes.
|
2013-03-27 08:12:35 +00:00 |
|
solve_e.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
|
solve_e2.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
|
solve_e_fpol.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
|
solve_e_nscf.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
|
solve_linter.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
|
star_q.f90
|
…
|
|
|
stop_ph.f90
|
mp_global substituted with mp_pools, mp_bands, mp_images in the phonon code.
|
2014-01-07 15:46:06 +00:00 |
|
summarize.f90
|
Moved the "lrpa" variable from the module "control_ph" to the module "control_lr".
|
2016-02-20 17:34:35 +00:00 |
|
sym_and_write_zue.f90
|
A general cleanup of the files .xml written by ph.x. A first tentative to
|
2013-01-24 17:59:05 +00:00 |
|
sym_def.f90
|
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
|
2016-01-20 14:53:42 +00:00 |
|
sym_dmag.f90
|
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
|
2016-01-20 14:53:42 +00:00 |
|
sym_dmage.f90
|
…
|
|
|
symdvscf.f90
|
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
|
2016-01-20 14:53:42 +00:00 |
|
symdyn_munu.f90
|
Cleanup. Repeated software moved to separate routines.
|
2013-01-19 17:20:23 +00:00 |
|
symdynph_gq.f90
|
…
|
|
|
syme.f90
|
…
|
|
|
syme2.f90
|
…
|
|
|
symm.f90
|
…
|
|
|
symmorphic_or_nzb.f90
|
Band symmetry analysis and mode symmetry analysis can be done in a few
|
2016-10-05 17:09:43 +00:00 |
|
tra_write_matrix.f90
|
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
|
2016-01-20 14:53:42 +00:00 |
|
transform_alphasum_nc.f90
|
…
|
|
|
transform_alphasum_so.f90
|
…
|
|
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transform_int_nc.f90
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set_dbecsum_nc and set_int3_nc extracted from PHonon/PH/set_int12_nc.f90 and moved to LR_Modules as separated files
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2016-01-22 03:00:30 +00:00 |
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transform_int_so.f90
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set_dbecsum_nc and set_int3_nc extracted from PHonon/PH/set_int12_nc.f90 and moved to LR_Modules as separated files
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2016-01-22 03:00:30 +00:00 |
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trntnsc.f90
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Misc spelling errors
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2017-10-25 20:08:57 +00:00 |
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write_eigenvectors.f90
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Misleading printouts "omega(N)=" replaced by "freq (N)=": what is (or should
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2013-02-15 12:22:55 +00:00 |
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write_epsilon_and_zeu.f90
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Small cleanup.
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2013-01-07 14:01:51 +00:00 |
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write_matrix.f90
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…
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write_modes.f90
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Avoid to have two routines with the same name.
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2013-03-27 09:11:28 +00:00 |
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write_qplot_data.f90
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Missing copyright.
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2014-01-28 15:25:35 +00:00 |
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write_ramtns.f90
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…
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write_rec.f90
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define a generic interface for fft_interpolate and move the correspondig routine to FFTXlib
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2018-01-08 23:02:08 +01:00 |
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yambo.f90
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Some general-purpose routines for file and directory handling:
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2018-03-14 21:23:26 +01:00 |
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zstar_eu.f90
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Rename module wavefunctions_module to wavefunctions
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2018-07-12 16:11:48 +02:00 |
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zstar_eu_us.f90
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Rename module wavefunctions_module to wavefunctions
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2018-07-12 16:11:48 +02:00 |
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