.. |
Makefile
|
The quantization axis in compute_rho is now chosen compatible with the
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2010-01-29 17:02:16 +00:00 |
a2fmod.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
add_bfield.f90
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Forgot to remove some debugging printout in previous commit. GS
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2009-09-29 06:02:15 +00:00 |
add_efield.f90
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small error corrected in the definition of the argument of the
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2009-08-26 09:03:09 +00:00 |
add_vuspsi.f90
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Previous commit was not completed.
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2009-10-14 14:43:03 +00:00 |
addusdens.f90
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1) Rescaling added to addusdens_r is only designed for ground charge density. Huge problem in TDDFPT.
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2010-01-29 11:03:36 +00:00 |
addusforce.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
addusstress.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
allocate_bp_efield.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 |
allocate_fft.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
allocate_locpot.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
allocate_nlpot.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
allocate_wfc.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
atomic_rho.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
atomic_wfc.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
average_pp.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
becmod.f90
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becp_type used more extensively in the phonon code.
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2009-10-21 06:34:59 +00:00 |
bp_c_phase.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
bp_calc_btq.f90
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Problem fix: the Berry phase routine did not support the US PPs and
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2008-07-31 14:10:35 +00:00 |
bp_qvan3.f90
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More Berry cleanup
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2007-10-30 09:19:39 +00:00 |
bp_strings.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
buffers.f90
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Neb now works with "disk_io='low'" (but not yet with "none")
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2009-09-27 10:39:24 +00:00 |
c_bands.f90
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check on number of plane wave (npwx) should be modified
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2009-12-23 22:51:39 +00:00 |
c_phase_field.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
ccgdiagg.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
cdiagh.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
cdiaghg.f90
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More minor cleanup (this time "harmless", not "harmful"!)
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2009-11-09 18:53:05 +00:00 |
cegterg.f90
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More minor cleanup (this time "harmless", not "harmful"!)
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2009-11-09 18:53:05 +00:00 |
cft3.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
cft3s.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
checkallsym.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
checksym.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
clean_pw.f90
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Parallel distributed reciprocal-space symmetrization. Not a big deal
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2009-12-22 17:01:28 +00:00 |
close_files.f90
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Small bug fix: some files were not closed when one_atom_occupations is true.
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2009-09-22 08:14:39 +00:00 |
commutator_Hx_psi.f90
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additional bec_type-related changes
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2009-09-21 13:38:34 +00:00 |
compute_becsum.f90
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Small cleanup. A few declared but not used variables removed.
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2009-10-15 13:04:39 +00:00 |
compute_deff.f90
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Cleanup of the spin-orbit part of the code. Shortening of a few routines.
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2009-07-31 12:57:51 +00:00 |
compute_dip.f90
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small error corrected in the definition of the argument of the
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2009-08-26 09:03:09 +00:00 |
compute_fes_grads.f90
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1) For TDDFPT purposes, subroutine newd does too many things at once, and accepts too few parameters.
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2010-01-27 18:50:07 +00:00 |
compute_qdipol.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 |
compute_qdipol_so.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 |
compute_rho.f90
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The quantization axis in compute_rho is now chosen compatible with the
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2010-01-29 17:02:16 +00:00 |
compute_scf.f90
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First attempt to solve the problem of xcrysden not reading the final
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2009-10-17 11:19:30 +00:00 |
compute_ux.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
coset.f90
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Division by zero without any check: added an error message.
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2004-05-17 06:27:55 +00:00 |
cubicsym.f90
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Small bug: invmat should not be called with the same matrix in input and in
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2009-11-30 09:35:01 +00:00 |
d_matrix.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
data_structure.f90
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variables ortho_para and use_task_group moved from control_flags to
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2009-11-09 16:07:19 +00:00 |
davcio.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
deriv_drhoc.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
diropn.f90
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mpime not used in several places, minor updates. I also removed the "!"
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2009-10-01 19:31:20 +00:00 |
divide.f90
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More patches by Axel: all occurrences of "index" replaced by "idx".
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2006-12-01 14:41:55 +00:00 |
divide_class.f90
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Bug fix: avoided a possible out of bound error with the D_2h point group.
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2010-01-21 15:00:14 +00:00 |
divide_class_so.f90
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Apparently there is a problem with the character tables of the S_4 double
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2010-01-30 12:40:11 +00:00 |
divide_et_impera.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
dqvan2.f90
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qvan2.f90 modified again so that i) it works for non-openMP case, and
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2009-09-13 16:59:24 +00:00 |
drhoc.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
dvloc_of_g.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
dynamics_module.f90
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First attempt to solve the problem of xcrysden not reading the final
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2009-10-17 11:19:30 +00:00 |
efermig.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 |
efermit.f90
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Call to infomsg simplified, removed the absurd "error -1"
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2007-06-26 16:46:01 +00:00 |
electrons.f90
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1) For TDDFPT purposes, subroutine newd does too many things at once, and accepts too few parameters.
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2010-01-27 18:50:07 +00:00 |
eqvect.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
ewald.f90
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first implementation of Martyna-Tuckerman method to decouple periodic
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2009-09-09 12:59:40 +00:00 |
ewald_dipole.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
exx.f90
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continuing porting of HSE
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2010-01-15 10:22:34 +00:00 |
exx_loop.f90
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add module coulomb_vcut for EXX div (G. Bussi, A. Ferretti, L. Martin-S)
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2009-09-13 16:48:24 +00:00 |
find_group.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
force_cc.f90
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Small changes: print also the core correction contribution to the forces
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2009-12-10 17:10:16 +00:00 |
force_corr.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
force_ew.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
force_hub.f90
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Minor symmetry cleanup: routines symscalar, symvect moved into module symme.
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2010-01-10 13:22:09 +00:00 |
force_lc.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
force_us.f90
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Minor symmetry cleanup: routines symscalar, symvect moved into module symme.
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2010-01-10 13:22:09 +00:00 |
forces.f90
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Minor symmetry cleanup: routines symscalar, symvect moved into module symme.
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2010-01-10 13:22:09 +00:00 |
forces_bp_efield.f90
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Fixed compilation problem in gipaw. Reduntant "trnvect" routine replaced
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2010-01-16 06:43:54 +00:00 |
g2_kin.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
g_psi.f90
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More merge of noncolinear stuff
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2007-01-21 20:09:10 +00:00 |
g_psi_mod.f90
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Minor cleanup: v(0) calculated together with v; non_scf routine
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2007-01-23 17:31:15 +00:00 |
gen_at_dj.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
gen_at_dy.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
gen_us_dj.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
gen_us_dy.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
get_locals.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 |
ggen.f90
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A few minor changes
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2009-12-22 13:50:33 +00:00 |
gk_sort.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
gradcorr.f90
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Removed an old tentative to improve the noncollinear-gga case.
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2010-01-29 16:52:32 +00:00 |
gweights.f90
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There still some confusion about the meaning of the various energy terms.
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2006-09-29 13:35:55 +00:00 |
h_1psi.f90
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This is the first iteration in trying to implement a real space treatment of
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2009-04-02 16:05:09 +00:00 |
h_epsi_her_apply.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
h_epsi_her_set.f90
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additional bec_type-related changes
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2009-09-21 13:38:34 +00:00 |
h_psi.f90
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1) Rescaling added to addusdens_r is only designed for ground charge density. Huge problem in TDDFPT.
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2010-01-29 11:03:36 +00:00 |
h_psi_meta.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
hexsym.f90
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Small bug: invmat should not be called with the same matrix in input and in
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2009-11-30 09:35:01 +00:00 |
hinit0.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
hinit1.f90
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1) For TDDFPT purposes, subroutine newd does too many things at once, and accepts too few parameters.
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2010-01-27 18:50:07 +00:00 |
init_at_1.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
init_ns.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
init_run.f90
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1) For TDDFPT purposes, subroutine newd does too many things at once, and accepts too few parameters.
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2010-01-27 18:50:07 +00:00 |
init_us_1.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
init_us_2.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
init_vloc.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
input.f90
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HSE porting. pw is compiling. HSE is running. To be tested more.
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2010-01-14 13:40:16 +00:00 |
interpolate.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
io_rho_xml.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
ions.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
irrek.f90
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Minor symmetry cleanup: S^{-1} moved to symmetry module and its usage
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2010-01-09 15:21:34 +00:00 |
iweights.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 |
kpoint_grid.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
lchk_tauxk.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
make.depend
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Fixed compilation problem in gipaw. Reduntant "trnvect" routine replaced
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2010-01-16 06:43:54 +00:00 |
make_pointlists.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
makov_payne.f90
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Small changes to output format to make automatic testing possible
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2009-09-09 14:24:21 +00:00 |
martyna_tuckerman.f90
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Wrong dimension declared for ityp
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2010-01-07 12:08:50 +00:00 |
memory_report.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
mix_pot.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
mix_rho.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
move_ions.f90
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1) For TDDFPT purposes, subroutine newd does too many things at once, and accepts too few parameters.
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2010-01-27 18:50:07 +00:00 |
multable.f90
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Minor symmetry cleanup: S^{-1} moved to symmetry module and its usage
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2010-01-09 15:21:34 +00:00 |
n_plane_waves.f90
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Fix for very exotic output format problem + minor changes
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2006-08-24 17:49:26 +00:00 |
new_ns.f90
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Fixed compilation problem in gipaw. Reduntant "trnvect" routine replaced
|
2010-01-16 06:43:54 +00:00 |
new_occ.f90
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in realus.f90 : added routines from GWW group
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2009-08-06 14:35:21 +00:00 |
newd.f90
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1) For TDDFPT purposes, subroutine newd does too many things at once, and accepts too few parameters.
|
2010-01-27 18:50:07 +00:00 |
non_scf.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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2009-08-01 17:48:59 +00:00 |
noncol.f90
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Cleanup of the phonon code. In the noncollinear case, the spin
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2009-02-04 17:18:31 +00:00 |
ns_adj.f90
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more changes in scf_mod. mix_rho is getting simpler and more transparent,
|
2007-11-10 15:07:51 +00:00 |
offset_atom_wfc.f90
|
Moving initialization subroutine to a separate file, since it needs to be
|
2009-11-17 11:07:56 +00:00 |
openfil.f90
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Neb now works with "disk_io='low'" (but not yet with "none")
|
2009-09-27 10:39:24 +00:00 |
ortho_wfc.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
orthoatwfc.f90
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In an attempt to unifying the management of becp-like variables in various cases
|
2009-09-16 15:26:25 +00:00 |
output_tau.f90
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cp.x no longer compiling: cryst_to_car was missing. Moved from PW/ to flib/
|
2009-11-17 13:08:14 +00:00 |
para.f90
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Removed SHMEM, Makefiles and make.depend updated; lenght => length ; misc
|
2009-08-04 14:36:12 +00:00 |
paw_init.f90
|
Oops...it's hot today
|
2009-08-01 17:52:01 +00:00 |
paw_onecenter.f90
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Fixed compilation problem in gipaw. Reduntant "trnvect" routine replaced
|
2010-01-16 06:43:54 +00:00 |
potinit.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
print_clock_pw.f90
|
In my opinion this instruction is wrong. print_clock_pw should not
|
2009-11-23 08:17:39 +00:00 |
print_ks_energies.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
punch.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
pw_restart.f90
|
Missing line in this morning commit.
|
2009-11-23 13:11:47 +00:00 |
pwcom.f90
|
A few minor changes
|
2009-12-22 13:50:33 +00:00 |
pwscf.f90
|
Printout of information on Gamma tricks was done before gamma_only was set.
|
2009-12-01 20:14:56 +00:00 |
qvan2.f90
|
qvan2.f90 modified again so that i) it works for non-openMP case, and
|
2009-09-13 16:59:24 +00:00 |
rcgdiagg.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
rdiagh.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
rdiaghg.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
read_conf_from_file.f90
|
EXX + disk_io='high' + calculation without exact exchange = crash
|
2009-11-08 17:30:02 +00:00 |
read_file.f90
|
1) For TDDFPT purposes, subroutine newd does too many things at once, and accepts too few parameters.
|
2010-01-27 18:50:07 +00:00 |
read_pseudo.f90
|
Pseudopotential files are opened with action='read', as suggested by Uli
|
2009-11-23 20:51:07 +00:00 |
realus.f90
|
1) Rescaling added to addusdens_r is only designed for ground charge density. Huge problem in TDDFPT.
|
2010-01-29 11:03:36 +00:00 |
regterg.f90
|
More minor cleanup (this time "harmless", not "harmful"!)
|
2009-11-09 18:53:05 +00:00 |
remove_atomic_rho.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
report_mag.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
reset_k_points.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
restart_from_file.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
restart_in_electrons.f90
|
EXX + disk_io='high' + calculation without exact exchange = crash
|
2009-11-08 17:30:02 +00:00 |
restart_in_ions.f90
|
HWF energy + PAW should work again, better initial becsum.
|
2008-02-07 13:48:46 +00:00 |
rgen.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
rho2zeta.f90
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dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
rotate_wfc.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
rotate_wfc_gamma.f90
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More minor cleanup (this time "harmless", not "harmful"!)
|
2009-11-09 18:53:05 +00:00 |
rotate_wfc_k.f90
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More minor cleanup (this time "harmless", not "harmful"!)
|
2009-11-09 18:53:05 +00:00 |
ruotaijk.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
s_1psi.f90
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1) Rescaling added to addusdens_r is only designed for ground charge density. Huge problem in TDDFPT.
|
2010-01-29 11:03:36 +00:00 |
s_axis_to_ca.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
s_psi.f90
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In an attempt to unifying the management of becp-like variables in various cases
|
2009-09-16 15:26:25 +00:00 |
save_in_cbands.f90
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add module coulomb_vcut for EXX div (G. Bussi, A. Ferretti, L. Martin-S)
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2009-09-13 16:48:24 +00:00 |
save_in_electrons.f90
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EXX + disk_io='high' + calculation without exact exchange = crash
|
2009-11-08 17:30:02 +00:00 |
save_in_ions.f90
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Added some "restart" capability in the EXX part
|
2008-06-10 14:03:23 +00:00 |
scale_h.f90
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Previous "small" change was not correct
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2009-12-22 15:51:10 +00:00 |
scf_mod.f90
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Cleanup: gfortran hacks split into __GFORTRAN (for bugs) and __STD_F95
|
2009-09-25 14:05:11 +00:00 |
seqopn.f90
|
- change of the dimension of variable nd_nmbr to allow
|
2008-01-19 11:20:06 +00:00 |
set_fft_dim.f90
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References to brilz replaced everywhere by cell_base.
|
2004-04-02 10:30:15 +00:00 |
set_hubbard_l.f90
|
default value for localized orbital occupation number and angular momentum defined
|
2009-06-25 13:33:38 +00:00 |
set_kplusq.f90
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dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
set_kup_and_kdw.f90
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Updated after last change (nks => nkstot)
|
2007-02-15 16:11:07 +00:00 |
set_rhoc.f90
|
Small changes: print also the core correction contribution to the forces
|
2009-12-10 17:10:16 +00:00 |
set_vrs.f90
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also the scf potential is defined using the scf_type.
|
2007-11-18 20:25:11 +00:00 |
setlocal.f90
|
first implementation of Martyna-Tuckerman method to decouple periodic
|
2009-09-09 12:59:40 +00:00 |
setqf.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
setup.f90
|
The data-file.xml is not removed in a band structure calculation.
|
2010-01-30 12:59:04 +00:00 |
setupkpt.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
sgam_at.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
sgam_at_mag.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
sgama.f90
|
Check on symmetry group extended to fractional translations - temporary fix
|
2010-01-25 11:17:39 +00:00 |
sph_ind.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
spinor.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
stop_run.f90
|
call to environment_end displaced after cpu time report so that it makes
|
2009-12-18 12:38:02 +00:00 |
stres_cc.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
stres_ewa.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
stres_gradcorr.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
stres_har.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
stres_hub.f90
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More symmetry cleanup: symtns => symmatrix (works in cartesian coordinates,
|
2010-01-11 22:48:10 +00:00 |
stres_knl.f90
|
More symmetry cleanup: symtns => symmatrix (works in cartesian coordinates,
|
2010-01-11 22:48:10 +00:00 |
stres_loc.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
stres_us.f90
|
more becp simplifications.
|
2009-09-19 08:32:22 +00:00 |
stress.f90
|
More symmetry cleanup: symtns => symmatrix (works in cartesian coordinates,
|
2010-01-11 22:48:10 +00:00 |
struct_fact.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
sum_band.f90
|
Better (?) algorithm for G-space symmetrization
|
2010-01-06 16:54:57 +00:00 |
sumkg.f90
|
- celanup, poolreduce replaced by mp_sum(...,inter_pool_comm)
|
2008-01-23 16:53:17 +00:00 |
sumkt.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
summary.f90
|
mpime not used in several places, minor updates. I also removed the "!"
|
2009-10-01 19:31:20 +00:00 |
symme.f90
|
More minor symmetry cleanup
|
2010-01-15 15:33:11 +00:00 |
symmetrize_at.f90
|
Minor symmetry cleanup: S^{-1} moved to symmetry module and its usage
|
2010-01-09 15:21:34 +00:00 |
symv.f90
|
The quantization axis in compute_rho is now chosen compatible with the
|
2010-01-29 17:02:16 +00:00 |
tabd.f90
|
default value for localized orbital occupation number and angular momentum defined
|
2009-06-25 13:33:38 +00:00 |
transform_becsum_nc.f90
|
Save memory in the nonmagnetic spin-orbit case. Some variables are
|
2009-10-23 11:11:36 +00:00 |
transform_becsum_so.f90
|
Save memory in the nonmagnetic spin-orbit case. Some variables are
|
2009-10-23 11:11:36 +00:00 |
trnvecc.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
tweights.f90
|
Do not stop if Fermi energy cannot be calculated in a non scf run:
|
2005-09-14 13:54:24 +00:00 |
update_pot.f90
|
Wavefunction files for extrapolation are written to wfcdir, not to outdir
|
2009-11-17 05:36:23 +00:00 |
usnldiag.f90
|
The following pseudopotential-related variables in module uspp_param:
|
2007-10-05 09:26:23 +00:00 |
v_of_rho.f90
|
Nasty memory leak fixed
|
2009-10-17 06:52:56 +00:00 |
vcsmd.f90
|
First attempt to solve the problem of xcrysden not reading the final
|
2009-10-17 11:19:30 +00:00 |
vcsubs.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
vhpsi.f90
|
Offsets of atomic wavefunctions used for LDA+U projections is now computed only once in setup and stored,
|
2009-10-07 13:11:59 +00:00 |
vloc_of_g.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
vloc_psi.f90
|
variables ortho_para and use_task_group moved from control_flags to
|
2009-11-09 16:07:19 +00:00 |
w0gauss.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
w1gauss.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
wannier_check.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
wannier_clean.f90
|
in realus.f90 : added routines from GWW group
|
2009-08-06 14:35:21 +00:00 |
wannier_enrg.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
wannier_init.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
wannier_occ.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
wannier_proj.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
weights.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
wfcinit.f90
|
In an attempt to unifying the management of becp-like variables in various cases
|
2009-09-16 15:26:25 +00:00 |
wgauss.f90
|
There can be conflicts between the erf and erfc in QE and those provided
|
2009-07-08 10:29:32 +00:00 |
write_ns.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
wsweight.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |