.. |
Makefile
|
More symmetry cleanup: symmetries in cartesian axis are calculated once
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2010-02-18 14:47:03 +00:00 |
a2fmod.f90
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More symmetry cleanup (sort of). Symmetry-related variables, together with
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2010-02-12 20:57:55 +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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Units for electric fields, dipoles, quadrupoles, explicitly written
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2010-02-16 13:25:45 +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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allocate_fft.f90: src cleanup (N. Nemec)
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2010-02-04 08:26:22 +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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In becmod, the becp was not reset when initialised. In init_wfc spsi is called through rotate_wfc without
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2010-02-04 12:08:14 +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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Units for electric fields, dipoles, quadrupoles, explicitly written
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2010-02-16 13:25:45 +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 |
clean_pw.f90
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A potentially large array of Miller indices is deallocated and re-allocated
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2010-02-16 16:16:04 +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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Metadynamics: first set of routines and variables removed
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2010-02-05 17:17:26 +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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More symmetry cleanup (sort of). Symmetry-related variables, together with
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2010-02-12 20:57:55 +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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…
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d_matrix.f90
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More symmetry cleanup: symmetries in cartesian axis are calculated once
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2010-02-18 14:47:03 +00:00 |
data_structure.f90
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Format incresed (insufficient in large systems)
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2010-02-17 16:40:56 +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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…
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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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More symmetry cleanup (sort of). Symmetry-related variables, together with
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2010-02-12 20:57:55 +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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missing parentesis
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2010-02-09 17:36:20 +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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More symmetry cleanup (sort of). Symmetry-related variables, together with
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2010-02-12 20:57:55 +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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…
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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 potentially large array of Miller indices is deallocated and re-allocated
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2010-02-16 16:16:04 +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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…
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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 |
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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I have been trying to increase the accuracy of real_space routines.
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2010-02-04 20:57:41 +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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Metadynamics: first set of routines and variables removed
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2010-02-05 17:17:26 +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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XSpectra fixed (why does it use a different copy of read_file?), minor
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2010-02-14 15:57:29 +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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Units for electric fields, dipoles, quadrupoles, explicitly written
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2010-02-16 13:25:45 +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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More symmetry cleanup: checksym and cheall sym inside module symm_base.
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2010-02-14 15:36:56 +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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…
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new_ns.f90
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More symmetry cleanup (sort of). Symmetry-related variables, together with
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2010-02-12 20:57:55 +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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Units for electric fields, dipoles, quadrupoles, explicitly written
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2010-02-16 13:25:45 +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,
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2007-11-10 15:07:51 +00:00 |
offset_atom_wfc.f90
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Moving initialization subroutine to a separate file, since it needs to be
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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")
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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
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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
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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/
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2009-11-17 13:08:14 +00:00 |
para.f90
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Removed SHMEM, Makefiles and make.depend updated; lenght => length ; misc
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2009-08-04 14:36:12 +00:00 |
paw_init.f90
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Oops...it's hot today
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2009-08-01 17:52:01 +00:00 |
paw_onecenter.f90
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Removed a few tabulators - there shouldn't be any in the code
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2010-02-17 04:47:29 +00:00 |
potinit.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 |
print_clock_pw.f90
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In my opinion this instruction is wrong. print_clock_pw should not
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2009-11-23 08:17:39 +00:00 |
print_ks_energies.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 |
punch.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 |
pw_restart.f90
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More symmetry cleanup: symmetries in cartesian axis are calculated once
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2010-02-18 14:47:03 +00:00 |
pwcom.f90
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A few minor changes
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2009-12-22 13:50:33 +00:00 |
pwscf.f90
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Metadynamics: first set of routines and variables removed
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2010-02-05 17:17:26 +00:00 |
qvan2.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 |
rcgdiagg.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 |
rdiagh.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 |
rdiaghg.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 |
read_conf_from_file.f90
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EXX + disk_io='high' + calculation without exact exchange = crash
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2009-11-08 17:30:02 +00:00 |
read_file.f90
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More symmetry cleanup: checksym and cheall sym inside module symm_base.
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2010-02-14 15:36:56 +00:00 |
read_pseudo.f90
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Pseudopotential files are opened with action='read', as suggested by Uli
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2009-11-23 20:51:07 +00:00 |
realus.f90
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I have been trying to increase the accuracy of real_space routines.
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2010-02-04 20:57:41 +00:00 |
regterg.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 |
remove_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 |
report_mag.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 |
reset_k_points.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 |
restart_from_file.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 |
restart_in_electrons.f90
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EXX + disk_io='high' + calculation without exact exchange = crash
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2009-11-08 17:30:02 +00:00 |
restart_in_ions.f90
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HWF energy + PAW should work again, better initial becsum.
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2008-02-07 13:48:46 +00:00 |
rgen.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 |
rho2zeta.f90
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…
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rotate_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 |
rotate_wfc_gamma.f90
|
More minor cleanup (this time "harmless", not "harmful"!)
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2009-11-09 18:53:05 +00:00 |
rotate_wfc_k.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 |
ruotaijk.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 |
s_1psi.f90
|
Removed a few tabulators - there shouldn't be any in the code
|
2010-02-17 04:47:29 +00:00 |
s_psi.f90
|
In an attempt to unifying the management of becp-like variables in various cases
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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
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2009-11-08 17:30:02 +00:00 |
save_in_ions.f90
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Added some "restart" capability in the EXX part
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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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Harmless bug fix. In my opinion the fft done in this routine is useless
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2010-02-10 08:56:30 +00:00 |
seqopn.f90
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- change of the dimension of variable nd_nmbr to allow
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2008-01-19 11:20:06 +00:00 |
set_fft_dim.f90
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…
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set_hubbard_l.f90
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default value for localized orbital occupation number and angular momentum defined
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2009-06-25 13:33:38 +00:00 |
set_kplusq.f90
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…
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set_kup_and_kdw.f90
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Updated after last change (nks => nkstot)
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2007-02-15 16:11:07 +00:00 |
set_rhoc.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 |
set_vrs.f90
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also the scf potential is defined using the scf_type.
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2007-11-18 20:25:11 +00:00 |
setlocal.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 |
setqf.f90
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…
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setup.f90
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More symmetry cleanup: checksym and cheall sym inside module symm_base.
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2010-02-14 15:36:56 +00:00 |
setupkpt.f90
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…
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sph_ind.f90
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…
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spinor.f90
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…
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stop_run.f90
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call to environment_end displaced after cpu time report so that it makes
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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
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2009-08-01 17:48:59 +00:00 |
stres_ewa.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 |
stres_gradcorr.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 |
stres_har.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 |
stres_hub.f90
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More symmetry cleanup: symtns => symmatrix (works in cartesian coordinates,
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2010-01-11 22:48:10 +00:00 |
stres_knl.f90
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More symmetry cleanup: symtns => symmatrix (works in cartesian coordinates,
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2010-01-11 22:48:10 +00:00 |
stres_loc.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 |
stres_us.f90
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more becp simplifications.
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2009-09-19 08:32:22 +00:00 |
stress.f90
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More symmetry cleanup: symtns => symmatrix (works in cartesian coordinates,
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2010-01-11 22:48:10 +00:00 |
struct_fact.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 |
sum_band.f90
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Better (?) algorithm for G-space symmetrization
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2010-01-06 16:54:57 +00:00 |
sumkg.f90
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- celanup, poolreduce replaced by mp_sum(...,inter_pool_comm)
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2008-01-23 16:53:17 +00:00 |
sumkt.f90
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…
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summary.f90
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More symmetry cleanup: symmetries in cartesian axis are calculated once
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2010-02-18 14:47:03 +00:00 |
symm_base.f90
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More symmetry cleanup: symmetries in cartesian axis are calculated once
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2010-02-18 14:47:03 +00:00 |
symme.f90
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More symmetry cleanup (sort of). Symmetry-related variables, together with
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2010-02-12 20:57:55 +00:00 |
symmetrize_at.f90
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More symmetry cleanup (sort of). Symmetry-related variables, together with
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2010-02-12 20:57:55 +00:00 |
tabd.f90
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default value for localized orbital occupation number and angular momentum defined
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2009-06-25 13:33:38 +00:00 |
transform_becsum_nc.f90
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Save memory in the nonmagnetic spin-orbit case. Some variables are
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2009-10-23 11:11:36 +00:00 |
transform_becsum_so.f90
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Save memory in the nonmagnetic spin-orbit case. Some variables are
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2009-10-23 11:11:36 +00:00 |
trnvecc.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 |
tweights.f90
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…
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update_pot.f90
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Wavefunction files for extrapolation are written to wfcdir, not to outdir
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2009-11-17 05:36:23 +00:00 |
usnldiag.f90
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The following pseudopotential-related variables in module uspp_param:
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2007-10-05 09:26:23 +00:00 |
v_of_rho.f90
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Nasty memory leak fixed
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2009-10-17 06:52:56 +00:00 |
vcsmd.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 |
vcsubs.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 |
vhpsi.f90
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Offsets of atomic wavefunctions used for LDA+U projections is now computed only once in setup and stored,
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2009-10-07 13:11:59 +00:00 |
vloc_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 |
vloc_psi.f90
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Normalize source code (N. Nemec)
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2010-02-04 08:26:28 +00:00 |
w0gauss.f90
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…
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w1gauss.f90
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…
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wannier_check.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 |
wannier_clean.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 |
wannier_enrg.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 |
wannier_init.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 |
wannier_occ.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 |
wannier_proj.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 |
weights.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 |
wfcinit.f90
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In an attempt to unifying the management of becp-like variables in various cases
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2009-09-16 15:26:25 +00:00 |
wgauss.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 |
write_ns.f90
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Upon popular request
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2010-02-18 20:21:02 +00:00 |
wsweight.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 |