..
Makefile
j-average of KB pseudo was not implemented in read_file.
2006-09-13 14:38:46 +00:00
add_dkmds.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
add_for_charges.f90
Excessive usage of memory fixed
2006-03-08 11:18:15 +00:00
add_zstar_ue.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
add_zstar_ue_us.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
addcore.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
adddvepsi_us.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
adddvscf.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
addnlcc.f90
More small changes to funct module, some clean up of the EXX part.
2005-11-04 11:47:42 +00:00
addnlcc_zstar_eu_us.f90
More small changes to funct module, some clean up of the EXX part.
2005-11-04 11:47:42 +00:00
addusdbec.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
addusddens.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
addusddense.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
addusdynmat.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
addusldos.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
allocate_part.f90
Machine-dependent definitions are now contained in two different files (both in /include):
2004-06-25 17:25:37 +00:00
allocate_phq.f90
Raman calculation with 2nd-order response by Michele Lazzeri added
2005-03-04 17:46:02 +00:00
bcast_ph_input.f90
The new variable lgamma_gamma has been introduced in ph.x.
2006-07-26 15:02:37 +00:00
bcast_ph_input1.f90
Machine-dependent definitions are now contained in two different files (both in /include):
2004-06-25 17:25:37 +00:00
ccg_psi.f90
Calculation of finite (imaginary) frequency polarizability added.
2006-03-30 09:43:38 +00:00
cch_psi_all.f90
Calculation of finite (imaginary) frequency polarizability added.
2006-03-30 09:43:38 +00:00
cft_wave.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
cg_psi.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
cgsolve_all.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
ch_psi_all.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
chi_test.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
clinear.f90
Electron-phonon calculation using Malgorzata's technique
2005-12-28 10:55:17 +00:00
close_phq.f90
- Electron-phonon calculation with the new (Malgorzata) algorithm should
2006-04-05 13:15:37 +00:00
compute_alphasum.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
compute_becalp.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
compute_becsum.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
compute_drhous.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
compute_dvloc.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
compute_nldyn.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
compute_qdipol.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
compute_weight.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
d2ionq.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
d2mxc.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
davcio_drho.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
deallocate_part.f90
Added copyright notice where missing (please check)
2005-03-21 14:01:19 +00:00
deallocate_phq.f90
Added copyright notice where missing (please check)
2005-03-21 14:01:19 +00:00
dgcxc.f90
Modules/functionals.f90 modified.
2005-11-02 15:42:06 +00:00
dgcxc_spin.f90
Modules/functionals.f90 modified.
2005-11-02 15:42:06 +00:00
dgradcorr.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
dhdrhopsi.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
dielec.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
dielec_test.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
drho.f90
Bug fix: The recover of a phonon calculation with ldisp=.true. was
2006-07-06 14:56:53 +00:00
drhodv.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
drhodvloc.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
drhodvnl.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
drhodvus.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
dv_of_drho.f90
More small changes to funct module, some clean up of the EXX part.
2005-11-04 11:47:42 +00:00
dvanqq.f90
Bug fix: The recover of a phonon calculation with ldisp=.true. was
2006-07-06 14:56:53 +00:00
dvkb3.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
dvpsi_e.f90
Restart with new format works (sort of: charge density and wavefunctions
2006-01-30 16:17:30 +00:00
dvpsi_e2.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
dvqpsi_us.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
dvqpsi_us_only.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
dyndia.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
dynmat0.f90
Cleanup
2005-12-21 11:20:28 +00:00
dynmat_us.f90
1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
2006-07-07 20:16:45 +00:00
dynmatcc.f90
1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
2006-07-07 20:16:45 +00:00
dynmatrix.f90
harmless out-of-bound error
2006-08-24 17:36:14 +00:00
ef_shift.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
el_opt.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
elph.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
elphon.f90
- Electron-phonon symmetrization simplified (but still a mess)
2006-06-14 14:15:24 +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
harmless out-of-bound error
2006-08-24 17:36:14 +00:00
generate_dynamical_matrix_c.f90
The new variable lgamma_gamma has been introduced in ph.x.
2006-07-26 15:02:37 +00:00
gmressolve_all.f90
Calculation of finite (imaginary) frequency polarizability added.
2006-03-30 09:43:38 +00:00
h_psiq.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
hdiag.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
incdrhoscf.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
incdrhous.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
io_pattern.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
localdos.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
make.depend
There is no reason to generate dependencies every time. Files
2006-09-21 17:49:53 +00:00
newdq.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
openfilq.f90
- Electron-phonon calculation with the new (Malgorzata) algorithm should
2006-04-05 13:15:37 +00:00
pcgreen.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
phcom.f90
Now bands.x can classify the bands according to the irreducible
2006-08-22 17:01:13 +00:00
phonon.f90
The new variable lgamma_gamma has been introduced in ph.x.
2006-07-26 15:02:37 +00:00
phq_init.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
phq_readin.f90
modenum should not be read again by the phonon code
2006-09-07 17:16:31 +00:00
phq_recover.f90
Bug fix: int1 and int2 are needed to recover the US phonon calculation.
2006-07-06 14:48:52 +00:00
phq_setup.f90
Now bands.x can classify the bands according to the irreducible
2006-08-22 17:01:13 +00:00
phq_summary.f90
The new variable lgamma_gamma has been introduced in ph.x.
2006-07-26 15:02:37 +00:00
phqscf.f90
1) phonon: workaround for serious bug in parallel execution
2006-01-13 15:38:56 +00:00
polariz.f90
Calculation of finite (imaginary) frequency polarizability added.
2006-03-30 09:43:38 +00:00
print_clock_ph.f90
More minor changes to restart, cpu time printout
2005-04-21 14:37:21 +00:00
psidspsi.f90
error (..., -1) => infomsg
2005-08-30 16:27:58 +00:00
psymdvscf.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
psyme.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
psyme2.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
punch_plot_e.f90
The phonon code was writing garbage on output under "Title"
2006-04-06 12:13:54 +00:00
punch_plot_ph.f90
The phonon code was writing garbage on output under "Title"
2006-04-06 12:13:54 +00:00
q2qstar_ph.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
q_points.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
raman.f90
more explicit error messages
2006-06-06 15:42:55 +00:00
raman_mat.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
ramanm.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
random_matrix.f90
All functions used to generate random number collected in a single module. Added two routines
2006-01-25 04:24:49 +00:00
rotate_and_add_dyn.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
set_asr_c.f90
The new variable lgamma_gamma has been introduced in ph.x.
2006-07-26 15:02:37 +00:00
set_drhoc.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
set_dvscf.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
set_irr.f90
All functions used to generate random number collected in a single module. Added two routines
2006-01-25 04:24:49 +00:00
set_irr_mode.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
set_irr_nosym.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
setlocq.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
setqmod.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
setup_dgc.f90
1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
2006-07-07 20:16:45 +00:00
smallgq.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
solve_e.f90
The new variable lgamma_gamma has been introduced in ph.x.
2006-07-26 15:02:37 +00:00
solve_e2.f90
- Miscellaneous fixes of compilation errors left after last changes
2006-01-15 20:18:53 +00:00
solve_e_fpol.f90
Calculation of finite (imaginary) frequency polarizability added.
2006-03-30 09:43:38 +00:00
solve_e_nscf.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
solve_linter.f90
The new variable lgamma_gamma has been introduced in ph.x.
2006-07-26 15:02:37 +00:00
star_q.f90
Small bug fix. Sometimes -k points were used with domag=.false..
2006-08-09 12:07:32 +00:00
stop_ph.f90
iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used
2004-12-10 15:20:46 +00:00
sym_and_write_zue.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
sym_def.f90
Cleanup
2005-12-21 11:20:28 +00:00
sym_elop.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
symdvscf.f90
Cleanup
2005-12-21 11:20:28 +00:00
symdyn_munu.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
symdynph_gq.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
syme.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
syme2.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
symm.f90
- Electron-phonon symmetrization simplified (but still a mess)
2006-06-14 14:15:24 +00:00
symram.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
tra_write_matrix.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
trntnsc.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
trntnsr_3.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +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
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
write_matrix.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
write_ramtns.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
zstar_eu.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
zstar_eu_us.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00