| .. |
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Makefile
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This is a quite complex check-in, but actually not very much is done. Changelog follows.
|
2008-04-03 15:50:43 +00:00 |
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add_dkmds.f90
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Almost final "becmod" cleanup
|
2007-12-18 22:31:46 +00:00 |
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add_for_charges.f90
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Almost final "becmod" cleanup
|
2007-12-18 22:31:46 +00:00 |
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add_zstar_ue.f90
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Bug fix: US effective charges and dynamical matrix were wrong in insulators
|
2006-11-22 10:54:28 +00:00 |
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add_zstar_ue_us.f90
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- reduce replaced by mp_sum
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2008-04-18 17:05:56 +00:00 |
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addcore.f90
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Redundant variable nlcc eliminated
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2007-10-29 10:20:01 +00:00 |
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adddvepsi_us.f90
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Dielectric constant and effective charges in the noncollinear spin/orbit
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2007-10-08 16:17:11 +00:00 |
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adddvscf.f90
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tvanp --> upf%tvanp.
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2007-11-10 09:16:00 +00:00 |
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addnlcc.f90
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- reduce replaced by mp_sum
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2008-04-18 17:05:56 +00:00 |
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addnlcc_zstar_eu_us.f90
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scf_mod again..
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2007-11-01 11:19:31 +00:00 |
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addusdbec.f90
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Almost final "becmod" cleanup
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2007-12-18 22:31:46 +00:00 |
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addusdbec_nc.f90
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Almost final "becmod" cleanup
|
2007-12-18 22:31:46 +00:00 |
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addusddens.f90
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tvanp --> upf%tvanp.
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2007-11-10 09:16:00 +00:00 |
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addusddense.f90
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tvanp --> upf%tvanp.
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2007-11-10 09:16:00 +00:00 |
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addusdynmat.f90
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tvanp --> upf%tvanp.
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2007-11-10 09:16:00 +00:00 |
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addusldos.f90
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tvanp --> upf%tvanp.
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2007-11-10 09:16:00 +00:00 |
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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 |
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allocate_phq.f90
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Dielectric constant and effective charges in the noncollinear spin/orbit
|
2007-10-08 16:17:11 +00:00 |
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bcast_ph_input.f90
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Cleanup.
|
2008-01-06 11:37:42 +00:00 |
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bcast_ph_input1.f90
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Cleanup.
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2008-01-06 11:37:42 +00:00 |
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ccg_psi.f90
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More cleanup from Axel:
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2006-12-02 17:58:50 +00:00 |
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cch_psi_all.f90
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- reduce replaced by mp_sum
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2008-04-18 17:05:56 +00:00 |
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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 |
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cg_psi.f90
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Phonon in the noncollinear and spin-orbit case. Routines with small changes.
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2007-02-08 13:07:07 +00:00 |
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cgsolve_all.f90
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- reduce replaced by mp_sum
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2008-04-18 17:05:56 +00:00 |
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ch_psi_all.f90
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- reduce replaced by mp_sum
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2008-04-18 17:05:56 +00:00 |
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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 |
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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 |
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close_phq.f90
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Problems in Raman + dispersion calculation due to arrays not deallocated
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2007-01-19 15:22:32 +00:00 |
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compute_alphasum.f90
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tvanp --> upf%tvanp.
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2007-11-10 09:16:00 +00:00 |
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compute_becalp.f90
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Almost final "becmod" cleanup
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2007-12-18 22:31:46 +00:00 |
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compute_becsum_ph.f90
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Added the possibility to use paw pseudopotentials in PWCOND.
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2007-11-20 09:12:02 +00:00 |
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compute_drhous.f90
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Phonon in the noncollinear and spin-orbit case. Routines with more complex
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2007-02-08 13:40:53 +00:00 |
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compute_drhous_nc.f90
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Phonon in the noncollinear and spin-orbit case. New routines.
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2007-02-08 13:17:38 +00:00 |
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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 |
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compute_nldyn.f90
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- reduce replaced by mp_sum
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2008-04-18 17:05:56 +00:00 |
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compute_vsgga.f90
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Added the possibility to make noncollinear/spin-orbit GGA phonon calculation.
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2007-09-03 07:20:09 +00:00 |
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compute_weight.f90
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Minor cleanup (lgauss used whenever appropriate)
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2006-12-18 18:28:42 +00:00 |
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d2ionq.f90
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- reduce replaced by mp_sum
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2008-04-18 17:05:56 +00:00 |
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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 |
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davcio_drho.f90
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- scatter/gather like subroutines that act on fft grids,
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2008-01-08 09:19:31 +00:00 |
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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 |
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deallocate_phq.f90
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Dielectric constant and effective charges in the noncollinear spin/orbit
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2007-10-08 16:17:11 +00:00 |
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dgcxc.f90
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Modules/functionals.f90 modified.
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2005-11-02 15:42:06 +00:00 |
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dgcxc_spin.f90
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Modules/functionals.f90 modified.
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2005-11-02 15:42:06 +00:00 |
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dgradcorr.f90
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Added the possibility to make noncollinear/spin-orbit GGA phonon calculation.
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2007-09-03 07:20:09 +00:00 |
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dhdrhopsi.f90
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- reduce replaced with mp_sum
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2008-04-19 10:14:45 +00:00 |
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dielec.f90
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- poolreduce replaced by mp_sum( ..., inter_pool_comm)
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2008-01-24 23:43:05 +00:00 |
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dielec_test.f90
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- poolreduce replaced by mp_sum( ..., inter_pool_comm)
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2008-01-24 23:43:05 +00:00 |
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drho.f90
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- reduce replaced with mp_sum
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2008-04-19 10:14:45 +00:00 |
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drhodv.f90
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- poolreduce replaced by mp_sum( ..., inter_pool_comm)
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2008-01-24 23:43:05 +00:00 |
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drhodvloc.f90
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- reduce replaced with mp_sum
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2008-04-19 10:14:45 +00:00 |
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drhodvnl.f90
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- reduce replaced with mp_sum
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2008-04-19 10:14:45 +00:00 |
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drhodvus.f90
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- poolreduce replaced by mp_sum( ..., inter_pool_comm)
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2008-01-24 23:43:05 +00:00 |
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dv_of_drho.f90
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scf_mod again..
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2007-11-01 11:19:31 +00:00 |
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dvanqq.f90
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- reduce replaced with mp_sum
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2008-04-19 10:14:45 +00:00 |
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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 |
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dvpsi_e.f90
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- reduce replaced with mp_sum
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2008-04-19 10:14:45 +00:00 |
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dvpsi_e2.f90
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- reduce replaced with mp_sum
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2008-04-19 10:14:45 +00:00 |
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dvqpsi_us.f90
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Redundant variable nlcc eliminated
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2007-10-29 10:20:01 +00:00 |
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dvqpsi_us_only.f90
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Phonon in the noncollinear and spin-orbit case. Routines with more complex
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2007-02-08 13:40:53 +00:00 |
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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 |
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dynmat.f90
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1) two scripts for output file analysis added to pwtools/
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2007-06-18 13:47:18 +00:00 |
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dynmat0.f90
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Cleanup
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2005-12-21 11:20:28 +00:00 |
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dynmat_us.f90
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- reduce replaced with mp_sum
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2008-04-19 10:14:45 +00:00 |
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dynmatcc.f90
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- reduce replaced with mp_sum
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2008-04-19 10:14:45 +00:00 |
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dynmatrix.f90
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Changes required by interfacing with new electron-phonon code (Matteo):
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2008-03-11 15:38:23 +00:00 |
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ef_shift.f90
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- reduce replaced with mp_sum
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2008-04-19 10:14:45 +00:00 |
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el_opt.f90
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- reduce replaced with mp_sum
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2008-04-19 10:14:45 +00:00 |
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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 |
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elphon.f90
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- reduce replaced with mp_sum
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2008-04-19 10:14:45 +00:00 |
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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 |
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find_mode_sym.f90
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If lgamma=.true., find_mode_sym writes a label to identify
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2007-02-24 14:51:00 +00:00 |
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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 |
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gmressolve_all.f90
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- reduce replaced with mp_sum
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2008-04-19 10:14:45 +00:00 |
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h_psiq.f90
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Almost final "becmod" cleanup
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2007-12-18 22:31:46 +00:00 |
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hdiag.f90
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Bug fix: now example 15 seems to work again.
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2007-12-11 15:51:36 +00:00 |
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incdrhoscf.f90
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In the routine incdrhoscf the variable mode is not used.
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2007-02-06 15:46:49 +00:00 |
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incdrhoscf_nc.f90
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Phonon in the noncollinear and spin-orbit case. New routines.
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2007-02-08 13:17:38 +00:00 |
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incdrhous.f90
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- reduce replaced with mp_sum
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2008-04-19 10:14:45 +00:00 |
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incdrhous_nc.f90
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- reduce replaced with mp_sum
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2008-04-19 10:14:45 +00:00 |
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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 |
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localdos.f90
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- poolreduce replaced by mp_sum( ..., inter_pool_comm)
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2008-01-24 23:43:05 +00:00 |
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make.depend
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Changes by Andrea Ferretti to make the qexml format more rational:
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2008-04-04 14:34:52 +00:00 |
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matdyn.f90
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This is a quite complex check-in, but actually not very much is done. Changelog follows.
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2008-04-03 15:50:43 +00:00 |
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newdq.f90
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- reduce replaced with mp_sum
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2008-04-19 10:14:45 +00:00 |
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openfilq.f90
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Dielectric constant and effective charges in the noncollinear spin/orbit
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2007-10-08 16:17:11 +00:00 |
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pcgreen.f90
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- reduce replaced with mp_sum
|
2008-04-19 10:14:45 +00:00 |
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phcom.f90
|
Dielectric constant and effective charges in the noncollinear spin/orbit
|
2007-10-08 16:17:11 +00:00 |
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phonon.f90
|
Cleanup.
|
2008-01-06 14:33:19 +00:00 |
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phq_init.f90
|
Cleanup. init_us_1 and newd are now called by read_file.
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2008-01-02 14:53:49 +00:00 |
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phq_readin.f90
|
Variable tqr moved to control flag and written in the xml file.
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2008-01-06 11:54:52 +00:00 |
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phq_recover.f90
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Restart with US PP and electric fields should be fixed now
|
2006-12-11 16:52:18 +00:00 |
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phq_setup.f90
|
Changes required by interfacing with new electron-phonon code (Matteo):
|
2008-03-11 15:38:23 +00:00 |
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phq_summary.f90
|
Separated amass and pmass used in phonon.
|
2008-01-02 16:50:53 +00:00 |
|
phqscf.f90
|
Call to infomsg simplified, removed the absurd "error -1"
|
2007-06-26 16:46:01 +00:00 |
|
polariz.f90
|
- poolreduce replaced by mp_sum( ..., inter_pool_comm)
|
2008-01-24 23:43:05 +00:00 |
|
print_clock_ph.f90
|
- reduce replaced with mp_sum
|
2008-04-19 10:14:45 +00:00 |
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psidspsi.f90
|
Problems with effective charges due to the noncollinear extension.
|
2007-12-04 09:36:49 +00:00 |
|
psym_dmag.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
|
psym_dmage.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
|
psymdvscf.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
|
psyme.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
|
psyme2.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
|
punch_plot_e.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
|
punch_plot_ph.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
|
q2qstar_ph.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
q2r.f90
|
1) two scripts for output file analysis added to pwtools/
|
2007-06-18 13:47:18 +00:00 |
|
q_points.f90
|
Cleanup.
|
2008-01-06 11:37:42 +00:00 |
|
raman.f90
|
Minor cleanup (lgauss used whenever appropriate)
|
2006-12-18 18:28:42 +00:00 |
|
raman_mat.f90
|
- reduce replaced with mp_sum
|
2008-04-19 10:14:45 +00:00 |
|
ramanm.f90
|
too hastily removed variables where actually needed
|
2007-07-04 13:13:14 +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 |
|
rigid.f90
|
1) two scripts for output file analysis added to pwtools/
|
2007-06-18 13:47:18 +00:00 |
|
rotate_and_add_dyn.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +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
|
More static arrays and dimensions removed: rho_at rho_atc natx nbndxx
|
2007-10-24 15:36:52 +00:00 |
|
set_dvscf.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
set_int12_nc.f90
|
tvanp --> upf%tvanp.
|
2007-11-10 09:16:00 +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
|
Old BHS potentials removed everywhere
|
2007-10-16 15:07:42 +00:00 |
|
setqmod.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
setup_dgc.f90
|
more changes in scf_mod
|
2007-11-02 13:39:38 +00:00 |
|
smallgq.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
solve_e.f90
|
- reduce replaced with mp_sum
|
2008-04-19 10:14:45 +00:00 |
|
solve_e2.f90
|
- reduce replaced with mp_sum
|
2008-04-19 10:14:45 +00:00 |
|
solve_e_fpol.f90
|
- reduce replaced with mp_sum
|
2008-04-19 10:14:45 +00:00 |
|
solve_e_nscf.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
solve_linter.f90
|
- reduce replaced with mp_sum
|
2008-04-19 10:14:45 +00:00 |
|
star_q.f90
|
Changes required by interfacing with new electron-phonon code (Matteo):
|
2008-03-11 15:38:23 +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
|
- poolreduce replaced by mp_sum( ..., inter_pool_comm)
|
2008-01-24 23:43:05 +00:00 |
|
sym_def.f90
|
Cleanup
|
2005-12-21 11:20:28 +00:00 |
|
sym_dmag.f90
|
- BUG FIX, irot was used in place of irotmq
|
2008-01-03 15:50:09 +00:00 |
|
sym_dmage.f90
|
Dielectric constant and effective charges in the noncollinear spin/orbit
|
2007-10-08 16:17:11 +00:00 |
|
sym_elop.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
symdvscf.f90
|
Phonon in the noncollinear and spin-orbit case. Routines with small changes.
|
2007-02-08 13:07:07 +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
|
Dielectric constant and effective charges in the noncollinear spin/orbit
|
2007-10-08 16:17:11 +00:00 |
|
syme2.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
symm.f90
|
More cleanup from Axel:
|
2006-12-02 17:58:50 +00:00 |
|
symram.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
tra_write_matrix.f90
|
Tra_write_matrix (used only for debug) now symmetrizes the matrix before
|
2007-02-03 15:10:21 +00:00 |
|
transform_alphasum_nc.f90
|
Phonon in the noncollinear and spin-orbit case. New routines.
|
2007-02-08 13:17:38 +00:00 |
|
transform_alphasum_so.f90
|
Phonon in the noncollinear and spin-orbit case. New routines.
|
2007-02-08 13:17:38 +00:00 |
|
transform_dbecsum_nc.f90
|
Misc small changes for Alpha compilation warning, by G. Cantele
|
2008-03-06 20:02:06 +00:00 |
|
transform_dbecsum_so.f90
|
Phonon in the noncollinear and spin-orbit case. New routines.
|
2007-02-08 13:17:38 +00:00 |
|
transform_int_nc.f90
|
Phonon in the noncollinear and spin-orbit case. New routines.
|
2007-02-08 13:17:38 +00:00 |
|
transform_int_so.f90
|
Phonon in the noncollinear and spin-orbit case. New routines.
|
2007-02-08 13:17:38 +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
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
|
xk_wk_collect.f90
|
- poolreduce replaced by mp_sum( ..., inter_pool_comm)
|
2008-01-24 23:43:05 +00:00 |
|
zstar_eu.f90
|
- poolreduce replaced by mp_sum( ..., inter_pool_comm)
|
2008-01-24 23:43:05 +00:00 |
|
zstar_eu_us.f90
|
- reduce replaced with mp_sum
|
2008-04-19 10:14:45 +00:00 |
dd24f4988f