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Makefile
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Meta-GGA implemented (sort of) into the atomic code. Right now it works (?)
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2010-07-17 10:20:26 +00:00 |
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add_exchange.f90
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explicit declaration of variables in ld1inc in all routines.
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2007-08-17 21:54:59 +00:00 |
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all_electron.f90
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Preparing atomic code for introduction of meta-GGA. No substantial changes.
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2010-07-16 10:09:45 +00:00 |
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ascheq.f90
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Fixed a bug introduced in a recent cleanup. (Thanks to E. Kucukbenli
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2010-06-23 13:28:37 +00:00 |
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ascheqps.f90
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Cleanup of the atomic code. Repeated code moved to a single routine.
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2010-01-25 09:50:47 +00:00 |
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ascheqps_drv.f90
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Small cleanup of the atomic code.
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2010-01-07 15:51:26 +00:00 |
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atomic_paw.f90
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Meta-GGA implemented (sort of) into the atomic code. Right now it works (?)
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2010-07-17 10:20:26 +00:00 |
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c6_dft.f90
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Other routines with unused variables, and removed old unused routines.
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2009-02-25 16:51:30 +00:00 |
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c6_tfvw.f90
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There were a few occurrences of "cmplx(a,b)" (lowercase, not preprocessed).
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2009-07-31 16:37:18 +00:00 |
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calculate_gipaw_orbitals.f90
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More work in orogress for metaGGA
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2010-07-16 14:54:26 +00:00 |
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cfdsol.f90
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Small cleanup of the atomic code.
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2010-01-07 15:51:26 +00:00 |
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chargeps.f90
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Small cleanup of the atomic code.
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2010-01-07 15:51:26 +00:00 |
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compute_chi.f90
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Small change.
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2010-01-08 15:10:20 +00:00 |
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compute_chi_tm.f90
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explicit declaration of variables in ld1inc in all routines.
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2007-08-17 21:54:59 +00:00 |
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compute_phi.f90
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Minor partial cleanup. Many routines declared unused variables. Many others
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2009-02-25 15:58:53 +00:00 |
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compute_phi_tm.f90
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Minor partial cleanup. Many routines declared unused variables. Many others
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2009-02-25 15:58:53 +00:00 |
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compute_phius.f90
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Minor partial cleanup. Many routines declared unused variables. Many others
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2009-02-25 15:58:53 +00:00 |
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compute_potps.f90
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More standardization to the "Quantum ESPRESSO" form
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2009-08-01 20:50:09 +00:00 |
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compute_potps_new.f90
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More standardization to the "Quantum ESPRESSO" form
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2009-08-01 20:50:09 +00:00 |
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compute_q_3bess.f90
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More standardization to the "Quantum ESPRESSO" form
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2009-08-01 20:50:09 +00:00 |
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compute_relpert.f90
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Added subroutine compute_relpert in atomic/ in order to compute
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2008-05-30 09:43:42 +00:00 |
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compute_solution.f90
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Cleanup of the atomic code. Repeated code moved to a single routine.
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2010-01-25 09:50:47 +00:00 |
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descreening.f90
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Minor partial cleanup. Many routines declared unused variables. Many others
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2009-02-25 15:58:53 +00:00 |
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dfx_new.f90
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Minor partial cleanup. Many routines declared unused variables. Many others
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2009-02-25 15:58:53 +00:00 |
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dir_outward.f90
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Small cleanup of the atomic code.
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2010-01-07 15:51:26 +00:00 |
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dirsol.f90
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Small cleanup of the atomic code.
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2010-01-07 15:51:26 +00:00 |
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dmixp.f90
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Some cleanup to simplify machine-parsing (N. Nemec)
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2010-03-31 10:04:40 +00:00 |
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drho0ofvx.f90
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explicit declaration of variables in ld1inc in all routines.
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2007-08-17 21:54:59 +00:00 |
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drhoofv.f90
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Minor partial cleanup. Many routines declared unused variables. Many others
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2009-02-25 15:58:53 +00:00 |
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dvex.f90
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a radial_grid_type is introduced in Modules and used in atomic-related part
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2007-08-12 00:08:53 +00:00 |
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el_config.f90
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Error messages a bit more verbose.
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2008-01-15 15:44:04 +00:00 |
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elsd.f90
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Added missing piece of the energy - not yet sure it is correct, though
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2010-07-17 14:35:03 +00:00 |
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elsd_highv.f90
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More instances of nonstandard forms for "Quantum ESPRESSO"
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2010-01-18 13:46:16 +00:00 |
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elsdps.f90
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Meta-GGA implemented (sort of) into the atomic code. Right now it works (?)
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2010-07-17 10:20:26 +00:00 |
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elsdps_paw.f90
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Meta-GGA implemented (sort of) into the atomic code. Right now it works (?)
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2010-07-17 10:20:26 +00:00 |
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esic.f90
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Minor partial cleanup. Many routines declared unused variables. Many others
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2009-02-25 15:58:53 +00:00 |
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export_upf.f90
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Modified the message written in the UPF file in the LDA-1/2 case.
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2010-07-18 18:16:30 +00:00 |
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find_qi.f90
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Small change.
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2010-01-25 09:23:36 +00:00 |
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gener_pseudo.f90
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Some cleanup to simplify machine-parsing (N. Nemec)
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2010-03-31 10:04:40 +00:00 |
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grad_log.f90
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Added subroutine compute_relpert in atomic/ in order to compute
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2008-05-30 09:43:42 +00:00 |
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green.f90
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a radial_grid_type is introduced in Modules and used in atomic-related part
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2007-08-12 00:08:53 +00:00 |
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import_upf.f90
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The values of grid parameter dx is calculated in a less sensitive way to
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2010-06-10 13:16:06 +00:00 |
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int_0_inf_dr.f90
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More standardization to the "Quantum ESPRESSO" form
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2009-08-01 20:50:09 +00:00 |
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integrate_inward.f90
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a radial_grid_type is introduced in Modules and used in atomic-related part
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2007-08-12 00:08:53 +00:00 |
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integrate_outward.f90
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Small cleanup.
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2010-01-25 10:06:35 +00:00 |
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intref.f90
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Cleanup of the atomic code. Repeated code moved to a single routine.
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2010-01-25 09:50:47 +00:00 |
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inward.f90
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a radial_grid_type is introduced in Modules and used in atomic-related part
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2007-08-12 00:08:53 +00:00 |
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kin_e_density.f90
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Meta-GGA implemented (sort of) into the atomic code. Right now it works (?)
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2010-07-17 10:20:26 +00:00 |
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ld1.f90
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added LDA-1/2 correction to LD1. Courtesy of Leonardo Matheus Marion Jorge
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2010-06-24 13:40:08 +00:00 |
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ld1_readin.f90
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Added to ld1.x the possibility to write the all-electron charge in a file after
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2010-11-17 16:32:38 +00:00 |
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ld1_setup.f90
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Some more meta-GGA tweaking. Still something missing in the total energy
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2010-07-17 14:03:26 +00:00 |
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ld1_writeout.f90
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added LDA-1/2 correction to LD1. Courtesy of Leonardo Matheus Marion Jorge
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2010-06-24 13:40:08 +00:00 |
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ld1inc.f90
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Added to ld1.x the possibility to write the all-electron charge in a file after
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2010-11-17 16:32:38 +00:00 |
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lderiv.f90
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Bug fix: a problem with ld1.x in the parallel case.
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2010-07-18 18:21:59 +00:00 |
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lderivps.f90
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Bug fix: a problem with ld1.x in the parallel case.
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2010-07-18 18:21:59 +00:00 |
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lschps.f90
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More work in orogress for metaGGA
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2010-07-16 14:54:26 +00:00 |
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make.depend
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Dependencies update.
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2010-08-03 16:24:31 +00:00 |
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new_potential.f90
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Meta-GGA implemented (sort of) into the atomic code. Right now it works (?)
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2010-07-17 10:20:26 +00:00 |
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newd_at.f90
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PAW Q pseudization could not work in the US-PP case. Substituted with a
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2007-12-20 15:36:19 +00:00 |
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nodenum.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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normalize.f90
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Small cleanup of the atomic code.
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2010-01-07 15:51:26 +00:00 |
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occ_spin.f90
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More clear error handling in the pseudopotential KS equation.
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2007-10-11 15:14:49 +00:00 |
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outward.f90
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a radial_grid_type is introduced in Modules and used in atomic-related part
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2007-08-12 00:08:53 +00:00 |
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parameters.f90
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Reintroduced the changes to the paw pseudopotential generetion, not merged
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2007-09-20 08:24:33 +00:00 |
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partial_wave_expansion.f90
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Bug fix: a problem with ld1.x in the parallel case.
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2010-07-18 18:21:59 +00:00 |
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paw_type.f90
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Improved generation of FR PAW dataset.
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2010-03-13 10:45:42 +00:00 |
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pseudo_q.f90
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More standardization to the "Quantum ESPRESSO" form
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2009-08-01 20:50:09 +00:00 |
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pseudovloc.f90
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Improved generation of FR PAW dataset.
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2010-03-13 10:45:42 +00:00 |
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read_pseudo_ncpp.f90
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There can be conflicts between the erf and erfc in QE and those provided
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2009-07-08 10:29:32 +00:00 |
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read_pseudo_rrkj3.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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run_lda_half.f90
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updated reference in run_lda_half.f90 for LDA-1/2 calculations
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2010-06-28 11:42:35 +00:00 |
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run_pseudo.f90
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commited new gipaw part with paw_as_gipaw too. It is working
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2010-07-06 12:03:15 +00:00 |
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run_test.f90
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commited new gipaw part with paw_as_gipaw too. It is working
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2010-07-06 12:03:15 +00:00 |
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scf.f90
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Some more meta-GGA tweaking. Still something missing in the total energy
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2010-07-17 14:03:26 +00:00 |
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seriebes.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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set_psi_in.f90
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More work in orogress for metaGGA
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2010-07-16 14:54:26 +00:00 |
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set_rc_rv.f90
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More standardization to the "Quantum ESPRESSO" form
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2009-08-01 20:50:09 +00:00 |
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set_rho_core.f90
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Small changes.
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2007-10-21 15:20:24 +00:00 |
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set_sl3.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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sic_correction.f90
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Meta-GGA implemented (sort of) into the atomic code. Right now it works (?)
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2010-07-17 10:20:26 +00:00 |
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start_potps.f90
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Improved generation of FR PAW dataset.
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2010-03-13 10:45:42 +00:00 |
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start_scheq.f90
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Small cleanup.
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2010-01-25 10:06:35 +00:00 |
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starting_potential.f90
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Introduced the possibility to print the eigenvalues (also relativistic) of
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2010-01-08 09:57:03 +00:00 |
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test_bessel.f90
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More standardization to the "Quantum ESPRESSO" form
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2009-08-01 20:50:09 +00:00 |
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trou.f90
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Only one random number generator is used everywhere ("randy", which
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2008-11-05 20:25:20 +00:00 |
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v_of_rho_at.f90
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Meta-GGA implemented (sort of) into the atomic code. Right now it works (?)
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2010-07-17 10:20:26 +00:00 |
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vdpack.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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vext.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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vpack.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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vxcgc.f90
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Meta-GGA implemented (sort of) into the atomic code. Right now it works (?)
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2010-07-17 10:20:26 +00:00 |
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write_ae_pseudo.f90
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write of coulomb pseudo has been changed to upf version 2. There still
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2010-07-05 15:44:00 +00:00 |
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write_cpmd.f90
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configure updated (only configure.ac had been previously updated).
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2007-06-20 17:04:47 +00:00 |
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write_files.f90
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Avoid to write .q and .norm_q files.
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2010-02-26 12:46:52 +00:00 |
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write_paw_recon.f90
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commited new gipaw part with paw_as_gipaw too. It is working
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2010-07-06 12:03:15 +00:00 |
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write_pseudo.f90
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configure updated (only configure.ac had been previously updated).
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2007-06-20 17:04:47 +00:00 |
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write_results.f90
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Added to ld1.x the possibility to write the all-electron charge in a file after
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2010-11-17 16:32:38 +00:00 |
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write_resultsps.f90
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there is no reason to write PS wavefunctions in reversed order wrt input!
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2010-06-29 14:14:14 +00:00 |
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write_upf.f90
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Modified the message written in the UPF file in the LDA-1/2 case.
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2010-07-18 18:16:30 +00:00 |
0837b89e25