| .. |
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Makefile
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added pw2blip, pw2casino_write to PW dir. add driver routine pw2casino.
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2011-03-15 15:17:03 +00:00 |
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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 |
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add_bfield.f90
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More attempts to clean up the magnetization mess:
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2011-02-13 20:33:35 +00:00 |
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add_efield.f90
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NEB in CP removed - should be re-added following the same logic as for
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2010-11-15 10:37:32 +00:00 |
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add_paw_to_deeq.f90
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Removed the circular dependence introduced by previous commit.
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2010-07-05 16:11:35 +00:00 |
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add_vuspsi.f90
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Several bad INTENT's fixed (courtesy of Vittorio Zecca)
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2010-04-12 19:59:12 +00:00 |
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addusdens.f90
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More variable harmonization: ig1,ig2,ig3 => mill
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2010-12-05 13:07:09 +00:00 |
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addusforce.f90
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Small change.
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2010-12-29 16:04:49 +00:00 |
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addusstress.f90
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More variable harmonization: ig1,ig2,ig3 => mill
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2010-12-05 13:07:09 +00:00 |
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allocate_bp_efield.f90
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More variable unification: module gvecs and gsmooth merged (new name: gvecs),
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2010-12-24 10:19:22 +00:00 |
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allocate_fft.f90
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a) a module displaced from Modules/ to CPV/
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2011-01-04 18:45:48 +00:00 |
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allocate_locpot.f90
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More merge of grid dimensions:
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2010-10-26 08:28:22 +00:00 |
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allocate_nlpot.f90
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Variable ecutwfc moved from "gvect" to "wvfct"
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2010-12-22 21:44:25 +00:00 |
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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 |
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atomic_rho.f90
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More merge of grid dimensions:
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2010-10-26 08:28:22 +00:00 |
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atomic_wfc.f90
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More variable harmonization: ig1,ig2,ig3 => mill
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2010-12-05 13:07:09 +00:00 |
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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 |
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becmod.f90
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Small cleanup. Added the routine becscal.
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2010-07-18 14:11:55 +00:00 |
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bp_c_phase.f90
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Berry phase calculation implemented for LSDA and fixed occupancies,
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2011-03-01 09:19:16 +00:00 |
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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 |
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bp_qvan3.f90
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More Berry cleanup
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2007-10-30 09:19:39 +00:00 |
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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 |
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buffers.f90
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slight change to buffer management.
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2010-11-04 12:49:42 +00:00 |
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c_bands.f90
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in c_bands change call stop_ru to return. Stop_run is anyway called
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2010-11-01 21:04:15 +00:00 |
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c_phase_field.f90
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More variable unification: module gvecs and gsmooth merged (new name: gvecs),
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2010-12-24 10:19:22 +00:00 |
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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 |
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cdiagh.f90
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Not sure the previous commit was correct
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2010-05-26 19:49:37 +00:00 |
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cdiaghg.f90
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Not sure the previous commit was correct
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2010-05-26 19:49:37 +00:00 |
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cegterg.f90
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Cleanup of sources to simplify machine-parsing: PROGRAM name matches name of target executable, cleanup EXTERNAL statements (N. Nemec)
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2010-03-17 12:01:50 +00:00 |
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clean_pw.f90
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More variable unification: module gvecs and gsmooth merged (new name: gvecs),
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2010-12-24 10:19:22 +00:00 |
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close_files.f90
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old neb files erased from PW dir. flag changed with lflag in stop_run
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2010-11-05 17:06:02 +00:00 |
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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 |
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compute_becsum.f90
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Variable ecutwfc moved from "gvect" to "wvfct"
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2010-12-22 21:44:25 +00:00 |
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compute_deff.f90
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adding one more copyright statement to a file
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2010-11-13 08:45:42 +00:00 |
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compute_dip.f90
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More merge of grid dimensions:
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2010-10-26 08:28:22 +00:00 |
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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 |
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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 |
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compute_rho.f90
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Minor cleanup.
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2010-08-01 07:04:09 +00:00 |
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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 |
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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 |
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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 |
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data_structure.f90
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- removing the dependency of "fft" modules from mp_global,
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2011-02-13 10:55:31 +00:00 |
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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 |
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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 |
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divide_class.f90
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Cleanup of sources to simplify machine-parsing: PROGRAM name matches name of target executable, cleanup EXTERNAL statements (N. Nemec)
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2010-03-17 12:01:50 +00:00 |
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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 |
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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 |
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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 |
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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 |
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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 |
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dynamics_module.f90
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Not sure why three arrays were initialized to 0/0 (triggering a floating point
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2010-12-10 13:58:01 +00:00 |
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efermig.f90
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Misc small corrections/updates/additions
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2010-05-20 13:20:32 +00:00 |
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efermit.f90
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Misc small corrections/updates/additions
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2010-05-20 13:20:32 +00:00 |
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electrons.f90
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Added adaptive convergence threshold to the DFT like SCF cycles when performing an EXX calculation. conv_thr_init sets the inital convergence threshold used for the first two SCF cycles, then after that the threshold is set at conv_thr_multi * dexx each time V_exx is updated, untill the threshold is >= conv_thr. adaptive_thr turns this behaviour on or off.
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2011-03-11 13:45:04 +00:00 |
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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 |
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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 |
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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 |
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exx.f90
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More variable unification: module gvecs and gsmooth merged (new name: gvecs),
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2010-12-24 10:19:22 +00:00 |
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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 |
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force_cc.f90
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More merge of grid dimensions:
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2010-10-26 08:28:22 +00:00 |
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force_corr.f90
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More merge of grid dimensions:
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2010-10-26 08:28:22 +00:00 |
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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 |
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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 |
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force_lc.f90
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More minor changes - version number changed to "> 4.2"
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2010-08-31 13:17:07 +00:00 |
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force_us.f90
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Bug fix: forces in the spin-orbit case were not accurate.
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2010-12-29 15:59:28 +00:00 |
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forces.f90
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added plugin_forces, plugin_initialization, and calls to this
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2010-11-29 16:04:49 +00:00 |
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forces_bp_efield.f90
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More variable unification: module gvecs and gsmooth merged (new name: gvecs),
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2010-12-24 10:19:22 +00:00 |
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g2_kin.f90
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More minor variable name harmonization
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2010-12-23 11:27:11 +00:00 |
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g_psi.f90
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More merge of noncolinear stuff
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2007-01-21 20:09:10 +00:00 |
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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 |
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gen_at_dj.f90
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More variable harmonization: ig1,ig2,ig3 => mill
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2010-12-05 13:07:09 +00:00 |
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gen_at_dy.f90
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More variable harmonization: ig1,ig2,ig3 => mill
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2010-12-05 13:07:09 +00:00 |
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gen_us_dj.f90
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More variable harmonization: ig1,ig2,ig3 => mill
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2010-12-05 13:07:09 +00:00 |
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gen_us_dy.f90
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More variable harmonization: ig1,ig2,ig3 => mill
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2010-12-05 13:07:09 +00:00 |
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generate_vdW_kernel_table.f90
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Startup routines mp_start and mp_env merged into one
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2011-01-17 21:05:54 +00:00 |
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get_locals.f90
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More merge of grid dimensions:
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2010-10-26 08:28:22 +00:00 |
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gk_sort.f90
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Several bad INTENT's fixed (courtesy of Vittorio Zecca)
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2010-04-12 19:59:12 +00:00 |
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gradcorr.f90
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More merge of grid dimensions:
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2010-10-26 08:28:22 +00:00 |
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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 |
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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 |
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h_epsi_her_apply.f90
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removal of unused variables
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2010-09-02 10:21:40 +00:00 |
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h_epsi_her_set.f90
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Variable ecutwfc moved from "gvect" to "wvfct"
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2010-12-22 21:44:25 +00:00 |
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h_psi.f90
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- task groups variables moved inside fft_type
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2011-01-23 18:12:50 +00:00 |
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h_psi_meta.f90
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More variable unification: module gvecs and gsmooth merged (new name: gvecs),
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2010-12-24 10:19:22 +00:00 |
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hinit0.f90
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Variable ecutwfc moved from "gvect" to "wvfct"
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2010-12-22 21:44:25 +00:00 |
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hinit1.f90
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More variable unification: module gvecs and gsmooth merged (new name: gvecs),
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2010-12-24 10:19:22 +00:00 |
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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 |
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init_ns.f90
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Added Ti, Zr, Hf to the list of elements for which DFT+U is allowed.
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2010-06-23 09:40:25 +00:00 |
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init_run.f90
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Almost final merge of G-vector generation between PW and CP:
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2011-01-05 16:04:54 +00:00 |
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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 |
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init_us_2.f90
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More variable harmonization: ig1,ig2,ig3 => mill
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2010-12-05 13:07:09 +00:00 |
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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 |
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input.f90
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Added adaptive convergence threshold to the DFT like SCF cycles when performing an EXX calculation. conv_thr_init sets the inital convergence threshold used for the first two SCF cycles, then after that the threshold is set at conv_thr_multi * dexx each time V_exx is updated, untill the threshold is >= conv_thr. adaptive_thr turns this behaviour on or off.
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2011-03-11 13:45:04 +00:00 |
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interpolate.f90
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More variable unification: module gvecs and gsmooth merged (new name: gvecs),
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2010-12-24 10:19:22 +00:00 |
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io_rho_xml.f90
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- communicator passed as imput parameter to xml I/O subroutines
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2011-02-27 18:13:30 +00:00 |
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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 |
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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 |
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kernel_table.f90
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Cleanup: several occurences of '' replaced with ". Preliminary to cleanup of
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2010-12-06 11:46:32 +00:00 |
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kpoint_grid.f90
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Corrected a long standing bug for Berry's phase
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2010-11-08 15:25:03 +00:00 |
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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 |
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make.depend
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added pw2blip, pw2casino_write to PW dir. add driver routine pw2casino.
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2011-03-15 15:17:03 +00:00 |
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make_pointlists.f90
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Part of a comment had been lost, remaining part was meaningless
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2011-03-10 18:33:28 +00:00 |
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makov_payne.f90
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Reverted to original value of the quadrupolar coefficient
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2010-12-19 08:39:23 +00:00 |
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martyna_tuckerman.f90
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More variable unification: module gvecs and gsmooth merged (new name: gvecs),
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2010-12-24 10:19:22 +00:00 |
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memory_report.f90
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More merge of grid dimensions:
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2010-10-26 08:28:22 +00:00 |
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mix_pot.f90
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diropn moved from PW/ into module io_files (where it belongs). davcio also
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2010-06-13 11:29:12 +00:00 |
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mix_rho.f90
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Cleanup
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2011-03-08 15:51:43 +00:00 |
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move_ions.f90
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a better treatmnet of the cell stopping criterion in vcrelax with bfgs.
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2011-03-06 05:44:29 +00:00 |
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ms2.f90
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Cleanup: several occurences of '' replaced with ". Preliminary to cleanup of
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2010-12-06 11:46:32 +00:00 |
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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 |
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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 |
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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 |
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new_occ.f90
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Removed the constraint on the number of bands with one_atom_occupations.
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2010-08-14 15:11:05 +00:00 |
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newd.f90
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More variable harmonization: ig1,ig2,ig3 => mill
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2010-12-05 13:07:09 +00:00 |
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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 |
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noncol.f90
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A missing change in previous commit.
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2010-07-26 04:46:28 +00:00 |
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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 |
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offset_atom_wfc.f90
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The atomic wavefunctions of an Hubbard atom are selected for the projections only if they have occupation greater than 0.
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2010-07-22 13:28:23 +00:00 |
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openfil.f90
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slight change to buffer management.
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2010-11-04 12:49:42 +00:00 |
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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 |
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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 |
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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 |
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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 |
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paw_init.f90
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paw_onecenter was becoming too large. Symmetry related routines moved in paw_symmetry.
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2010-11-29 15:19:19 +00:00 |
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paw_onecenter.f90
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conditional initialization of g_rad was creating compilation problems but should not be really needed (already done earlier)
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2010-12-13 22:16:26 +00:00 |
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paw_symmetry.f90
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Bug fix: a bug correction introduced another bug. It decreased the accuracy of
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2011-02-08 13:47:34 +00:00 |
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plugin_forces.f90
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added plugin_forces, plugin_initialization, and calls to this
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2010-11-29 16:04:49 +00:00 |
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plugin_initialization.f90
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change outdir with tmp_dir for plugin_initializtion in PW
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2011-03-11 15:09:57 +00:00 |
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potinit.f90
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More variable unification: module gvecs and gsmooth merged (new name: gvecs),
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2010-12-24 10:19:22 +00:00 |
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print_clock_pw.f90
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Minor cleanup
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2011-01-31 15:37:47 +00:00 |
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print_ks_energies.f90
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Prevent a possible out of bound error.
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2010-08-14 15:08:17 +00:00 |
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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 |
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pw2blip.f90
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added pw2blip, pw2casino_write to PW dir. add driver routine pw2casino.
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2011-03-15 15:17:03 +00:00 |
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pw2casino.f90
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added pw2blip, pw2casino_write to PW dir. add driver routine pw2casino.
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2011-03-15 15:17:03 +00:00 |
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pw2casino_write.f90
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added pw2blip, pw2casino_write to PW dir. add driver routine pw2casino.
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2011-03-15 15:17:03 +00:00 |
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pw_restart.f90
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- communicator passed as imput parameter to xml I/O subroutines
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2011-02-27 18:13:30 +00:00 |
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pwcom.f90
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More variable unification: module gvecs and gsmooth merged (new name: gvecs),
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2010-12-24 10:19:22 +00:00 |
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pwscf.f90
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added pw2blip, pw2casino_write to PW dir. add driver routine pw2casino.
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2011-03-15 15:17:03 +00:00 |
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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 |
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rcgdiagg.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 |
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rdiagh.f90
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Not sure the previous commit was correct
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2010-05-26 19:49:37 +00:00 |
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rdiaghg.f90
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Cleanup: ILAENV/nb/lwork values set according to lapack documentation;
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2010-05-26 19:32:04 +00:00 |
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read_conf_from_file.f90
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More unallocated variables (courtesy of Vittorio Zecca)
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2010-04-14 13:45:43 +00:00 |
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read_file.f90
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Vdw table now handled as PP are. The table is copied in the ".save" dir
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2011-02-09 11:03:38 +00:00 |
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read_pseudo.f90
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Explicit calls to parallel fft replaced by calls to interface routine
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2010-08-30 16:19:06 +00:00 |
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realus.f90
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- task groups variables moved inside fft_type
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2011-01-23 18:12:50 +00:00 |
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regterg.f90
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Cleanup of sources to simplify machine-parsing: PROGRAM name matches name of target executable, cleanup EXTERNAL statements (N. Nemec)
|
2010-03-17 12:01:50 +00:00 |
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remove_atomic_rho.f90
|
More merge of grid dimensions:
|
2010-10-26 08:28:22 +00:00 |
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report_mag.f90
|
Minor cleanup.
|
2010-08-01 07:04:09 +00:00 |
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reset_k_points.f90
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Minor cleanup
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2010-04-22 15:25:15 +00:00 |
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restart_from_file.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 |
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restart_in_electrons.f90
|
Two glitches in restart: 1) unit iunres should always be closed after reading
|
2010-04-19 13:12:45 +00:00 |
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restart_in_ions.f90
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More merge of grid dimensions:
|
2010-10-26 08:28:22 +00:00 |
|
rho2zeta.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
rotate_wfc.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
|
rotate_wfc_gamma.f90
|
More minor cleanup (this time "harmless", not "harmful"!)
|
2009-11-09 18:53:05 +00:00 |
|
rotate_wfc_k.f90
|
Several bad INTENT's fixed (courtesy of Vittorio Zecca)
|
2010-04-12 19:59:12 +00:00 |
|
ruotaijk.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
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
|
More minor changes - version number changed to "> 4.2"
|
2010-08-31 13:17:07 +00:00 |
|
save_in_cbands.f90
|
Two glitches in restart: 1) unit iunres should always be closed after reading
|
2010-04-19 13:12:45 +00:00 |
|
save_in_electrons.f90
|
EXX + disk_io='high' + calculation without exact exchange = crash
|
2009-11-08 17:30:02 +00:00 |
|
save_in_ions.f90
|
Added some "restart" capability in the EXX part
|
2008-06-10 14:03:23 +00:00 |
|
scale_h.f90
|
In the vc-relax case, after relaxation pw.x makes a new scf calculation
|
2010-09-10 14:58:29 +00:00 |
|
scf_mod.f90
|
More variable unification: module gvecs and gsmooth merged (new name: gvecs),
|
2010-12-24 10:19:22 +00:00 |
|
seqopn.f90
|
- change of the dimension of variable nd_nmbr to allow
|
2008-01-19 11:20:06 +00:00 |
|
set_hubbard_l.f90
|
Added Ti, Zr, Hf to the list of elements for which DFT+U is allowed.
|
2010-06-23 09:40:25 +00:00 |
|
set_kplusq.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
set_kup_and_kdw.f90
|
Updated after last change (nks => nkstot)
|
2007-02-15 16:11:07 +00:00 |
|
set_rhoc.f90
|
More merge of grid dimensions:
|
2010-10-26 08:28:22 +00:00 |
|
set_vrs.f90
|
Variable nrxxs removed from module gvect. Either the value in module
|
2010-10-24 08:05:12 +00:00 |
|
setlocal.f90
|
More merge of grid dimensions:
|
2010-10-26 08:28:22 +00:00 |
|
setqf.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
setup.f90
|
Minor cleanup in xml data file, minor pw-cp merge (calculation of number
|
2011-02-17 21:27:28 +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
|
small cleanup in iosys and stop_run
|
2011-01-17 16:57:04 +00:00 |
|
stres_cc.f90
|
More merge of grid dimensions:
|
2010-10-26 08:28:22 +00:00 |
|
stres_ewa.f90
|
These changes are to be consistent with ewald.f90. Probably I'm too paranoid (D.C.)
|
2010-05-17 14:15:42 +00:00 |
|
stres_gradcorr.f90
|
New fft interface routines fwftt/invfft used in PW/ instead of old cft3/cft3s.
|
2010-08-27 07:13:47 +00:00 |
|
stres_har.f90
|
More merge of grid dimensions:
|
2010-10-26 08:28:22 +00:00 |
|
stres_hub.f90
|
More symmetry cleanup: symtns => symmatrix (works in cartesian coordinates,
|
2010-01-11 22:48:10 +00:00 |
|
stres_knl.f90
|
More minor variable name harmonization
|
2010-12-23 11:27:11 +00:00 |
|
stres_loc.f90
|
More merge of grid dimensions:
|
2010-10-26 08:28:22 +00:00 |
|
stres_nonloc_dft.f90
|
Stress with spin wasn't working due to a misplaced check. Release-notes,
|
2010-11-13 08:38:25 +00:00 |
|
stres_us.f90
|
more becp simplifications.
|
2009-09-19 08:32:22 +00:00 |
|
stress.f90
|
import vdw_DF project on main CVS.
|
2010-11-12 15:54:39 +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
|
- task groups variables moved inside fft_type
|
2011-01-23 18:12:50 +00:00 |
|
sumkg.f90
|
- celanup, poolreduce replaced by mp_sum(...,inter_pool_comm)
|
2008-01-23 16:53:17 +00:00 |
|
sumkt.f90
|
tetrahedra + noncolinear spin fixed, courtesy of Yurii Timrov
|
2011-03-07 10:54:10 +00:00 |
|
summary.f90
|
More variable unification: module gvecs and gsmooth merged (new name: gvecs),
|
2010-12-24 10:19:22 +00:00 |
|
symm_base.f90
|
Introduced a new input variable: no_t_rev.
|
2010-08-19 09:33:14 +00:00 |
|
symme.f90
|
Bug fix: a problem with the routine that symmetrizes the quantization axis in
|
2010-11-23 09:34:17 +00:00 |
|
symmetrize_at.f90
|
More symmetry cleanup (sort of). Symmetry-related variables, together with
|
2010-02-12 20:57:55 +00:00 |
|
tabd.f90
|
Added Ti, Zr, Hf to the list of elements for which DFT+U is allowed.
|
2010-06-23 09:40:25 +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
|
tetrahedra + noncolinear spin fixed, courtesy of Yurii Timrov
|
2011-03-07 10:54:10 +00:00 |
|
update_pot.f90
|
More removale of unused variables
|
2010-11-29 18:34:26 +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
|
More variable unification: module gvecs and gsmooth merged (new name: gvecs),
|
2010-12-24 10:19:22 +00:00 |
|
vcsmd.f90
|
Variables in input_parameters should not be used during the calculation,
|
2010-06-12 17:04:48 +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
|
- task groups variables moved inside fft_type
|
2011-01-23 18:12:50 +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
|
Subroutine re-written in a less clumsy way; potential out-of-bound error in the
|
2011-03-07 11:02:48 +00:00 |
|
wfcinit.f90
|
Misplaced line in yesterday's commit
|
2010-04-13 10:05:50 +00:00 |
|
write_ns.f90
|
Minor format changes
|
2010-08-15 13:33:44 +00:00 |
|
wsweight.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
xc_vdW_DF.f90
|
bug fix in the vdw contribution to vtxc: integration requires rho_valence
|
2011-03-05 18:31:28 +00:00 |
b52e8c3437