.. |
Makefile
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Objects in PW, PH, CPV are stored into libraries (libpw.a, libph.a,
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2006-10-03 19:26:15 +00:00 |
add_dkmds.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
add_for_charges.f90
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Excessive usage of memory fixed
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2006-03-08 11:18:15 +00:00 |
add_zstar_ue.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
add_zstar_ue_us.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
addcore.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
adddvepsi_us.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
adddvscf.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
addnlcc.f90
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More small changes to funct module, some clean up of the EXX part.
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2005-11-04 11:47:42 +00:00 |
addnlcc_zstar_eu_us.f90
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More small changes to funct module, some clean up of the EXX part.
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2005-11-04 11:47:42 +00:00 |
addusdbec.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
addusddens.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
addusddense.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
addusdynmat.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
addusldos.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
allocate_part.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +00:00 |
allocate_phq.f90
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Raman calculation with 2nd-order response by Michele Lazzeri added
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2005-03-04 17:46:02 +00:00 |
bcast_ph_input.f90
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The new variable lgamma_gamma has been introduced in ph.x.
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2006-07-26 15:02:37 +00:00 |
bcast_ph_input1.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +00:00 |
ccg_psi.f90
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Calculation of finite (imaginary) frequency polarizability added.
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2006-03-30 09:43:38 +00:00 |
cch_psi_all.f90
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Calculation of finite (imaginary) frequency polarizability added.
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2006-03-30 09:43:38 +00:00 |
cft_wave.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
cg_psi.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
cgsolve_all.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
ch_psi_all.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
chi_test.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
clinear.f90
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Bug in clinear fixed (courtesy of Yingli Niu)
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2006-10-04 14:08:11 +00:00 |
close_phq.f90
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- Electron-phonon calculation with the new (Malgorzata) algorithm should
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2006-04-05 13:15:37 +00:00 |
compute_alphasum.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
compute_becalp.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
compute_becsum.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
compute_drhous.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
compute_dvloc.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
compute_nldyn.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
compute_qdipol.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
compute_weight.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
d2ionq.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
d2mxc.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
davcio_drho.f90
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Better fix: davcio_drho writes and reads from a single task
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2006-10-24 16:47:25 +00:00 |
deallocate_part.f90
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Added copyright notice where missing (please check)
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2005-03-21 14:01:19 +00:00 |
deallocate_phq.f90
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Added copyright notice where missing (please check)
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2005-03-21 14:01:19 +00:00 |
dgcxc.f90
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Modules/functionals.f90 modified.
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2005-11-02 15:42:06 +00:00 |
dgcxc_spin.f90
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Modules/functionals.f90 modified.
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2005-11-02 15:42:06 +00:00 |
dgradcorr.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
dhdrhopsi.f90
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Minor corrections ot Raman output
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2006-10-25 12:28:19 +00:00 |
dielec.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
dielec_test.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
drho.f90
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Bug fix: The recover of a phonon calculation with ldisp=.true. was
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2006-07-06 14:56:53 +00:00 |
drhodv.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
drhodvloc.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
drhodvnl.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
drhodvus.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
dv_of_drho.f90
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More small changes to funct module, some clean up of the EXX part.
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2005-11-04 11:47:42 +00:00 |
dvanqq.f90
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Bug fix: The recover of a phonon calculation with ldisp=.true. was
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2006-07-06 14:56:53 +00:00 |
dvkb3.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
dvpsi_e.f90
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Restart with new format works (sort of: charge density and wavefunctions
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2006-01-30 16:17:30 +00:00 |
dvpsi_e2.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
dvqpsi_us.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
dvqpsi_us_only.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
dyndia.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
dynmat0.f90
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Cleanup
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2005-12-21 11:20:28 +00:00 |
dynmat_us.f90
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1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
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2006-07-07 20:16:45 +00:00 |
dynmatcc.f90
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1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
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2006-07-07 20:16:45 +00:00 |
dynmatrix.f90
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harmless out-of-bound error
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2006-08-24 17:36:14 +00:00 |
ef_shift.f90
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Shorthand for Rydberg is Ry, not ryd
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2006-10-23 12:32:54 +00:00 |
el_opt.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
elph.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
elphon.f90
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- Electron-phonon symmetrization simplified (but still a mess)
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2006-06-14 14:15:24 +00:00 |
find_equiv_sites.f90
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The new variable lgamma_gamma has been introduced in ph.x.
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2006-07-26 15:02:37 +00:00 |
find_mode_sym.f90
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Symmetry analysis was not working for a D_2h point group with rotation axis
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2006-10-21 15:09:19 +00:00 |
generate_dynamical_matrix_c.f90
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The new variable lgamma_gamma has been introduced in ph.x.
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2006-07-26 15:02:37 +00:00 |
gmressolve_all.f90
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Calculation of finite (imaginary) frequency polarizability added.
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2006-03-30 09:43:38 +00:00 |
h_psiq.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
hdiag.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
incdrhoscf.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
incdrhous.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
io_pattern.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
localdos.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
make.depend
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There is no reason to generate dependencies every time. Files
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2006-09-21 17:49:53 +00:00 |
newdq.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
openfilq.f90
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- Electron-phonon calculation with the new (Malgorzata) algorithm should
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2006-04-05 13:15:37 +00:00 |
pcgreen.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
phcom.f90
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Now bands.x can classify the bands according to the irreducible
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2006-08-22 17:01:13 +00:00 |
phonon.f90
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The new variable lgamma_gamma has been introduced in ph.x.
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2006-07-26 15:02:37 +00:00 |
phq_init.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
phq_readin.f90
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getenv replaced by wrapper get_env, preprocessed only in a single file
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2006-10-11 14:42:42 +00:00 |
phq_recover.f90
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Bug fix: int1 and int2 are needed to recover the US phonon calculation.
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2006-07-06 14:48:52 +00:00 |
phq_setup.f90
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Now bands.x can classify the bands according to the irreducible
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2006-08-22 17:01:13 +00:00 |
phq_summary.f90
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Shorthand for Rydberg is Ry, not ryd
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2006-10-23 12:32:54 +00:00 |
phqscf.f90
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1) phonon: workaround for serious bug in parallel execution
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2006-01-13 15:38:56 +00:00 |
polariz.f90
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Calculation of finite (imaginary) frequency polarizability added.
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2006-03-30 09:43:38 +00:00 |
print_clock_ph.f90
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More minor changes to restart, cpu time printout
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2005-04-21 14:37:21 +00:00 |
psidspsi.f90
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error (..., -1) => infomsg
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2005-08-30 16:27:58 +00:00 |
psymdvscf.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
psyme.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
psyme2.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
punch_plot_e.f90
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The phonon code was writing garbage on output under "Title"
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2006-04-06 12:13:54 +00:00 |
punch_plot_ph.f90
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The phonon code was writing garbage on output under "Title"
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2006-04-06 12:13:54 +00:00 |
q2qstar_ph.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
q_points.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
raman.f90
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more explicit error messages
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2006-06-06 15:42:55 +00:00 |
raman_mat.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
ramanm.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
random_matrix.f90
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All functions used to generate random number collected in a single module. Added two routines
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2006-01-25 04:24:49 +00:00 |
rotate_and_add_dyn.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
set_asr_c.f90
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The new variable lgamma_gamma has been introduced in ph.x.
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2006-07-26 15:02:37 +00:00 |
set_drhoc.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
set_dvscf.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
set_irr.f90
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All functions used to generate random number collected in a single module. Added two routines
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2006-01-25 04:24:49 +00:00 |
set_irr_mode.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
set_irr_nosym.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
setlocq.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
setqmod.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
setup_dgc.f90
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1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
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2006-07-07 20:16:45 +00:00 |
smallgq.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
solve_e.f90
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Minor format changes
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2006-10-25 18:40:43 +00:00 |
solve_e2.f90
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- Miscellaneous fixes of compilation errors left after last changes
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2006-01-15 20:18:53 +00:00 |
solve_e_fpol.f90
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Minor format changes
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2006-10-25 18:40:43 +00:00 |
solve_e_nscf.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
solve_linter.f90
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Minor format changes
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2006-10-25 18:40:43 +00:00 |
star_q.f90
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Small bug fix. Sometimes -k points were used with domag=.false..
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2006-08-09 12:07:32 +00:00 |
stop_ph.f90
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iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used
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2004-12-10 15:20:46 +00:00 |
sym_and_write_zue.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
sym_def.f90
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Cleanup
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2005-12-21 11:20:28 +00:00 |
sym_elop.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
symdvscf.f90
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Cleanup
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2005-12-21 11:20:28 +00:00 |
symdyn_munu.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
symdynph_gq.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
syme.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
syme2.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
symm.f90
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- Electron-phonon symmetrization simplified (but still a mess)
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2006-06-14 14:15:24 +00:00 |
symram.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
tra_write_matrix.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
trntnsc.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
trntnsr_3.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
write_dyn_on_file.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
write_epsilon_and_zeu.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
write_matrix.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
write_ramtns.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
zstar_eu.f90
|
dbl => DP (defined as previously dbl was)
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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 |