| .. |
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Makefile
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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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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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Forgot to remove some debugging printout in previous commit. GS
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2009-09-29 06:02:15 +00:00 |
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add_efield.f90
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The previous commit wasn't actually working, due to the logic (or lack of it)
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2010-03-27 13:50:54 +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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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 |
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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 |
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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 |
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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 |
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allocate_fft.f90
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Normalize whitespace and keywords (N. Nemec)
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2010-02-22 08:13:22 +00:00 |
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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 |
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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 |
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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 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_wfc.f90
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Misplaced line in yesterday's commit
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2010-04-13 10:05:50 +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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Bug fix: A problem with non nullified pointers crashed the phonon code
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2010-04-27 16:12:51 +00:00 |
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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 |
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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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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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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 |
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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 |
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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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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 |
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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 |
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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 |
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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 |
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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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Small cleanup. A few declared but not used variables removed.
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2009-10-15 13:04:39 +00:00 |
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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 |
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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 |
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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 |
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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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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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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 |
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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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data_structure.f90: simplify code (N. Nemec)
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2010-03-02 15:01:18 +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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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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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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PAW extended to the noncollinear / spin-orbit case. (Still experimental)
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2010-05-23 11:50:22 +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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According to the normalization of charge density and wavefunctions, this should
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2010-05-08 17:55:46 +00:00 |
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exx_loop.f90
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Do not redirect output once again when using image parallelization with EXX
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2010-04-27 11:38:29 +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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Small changes: print also the core correction contribution to the forces
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2009-12-10 17:10:16 +00:00 |
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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 |
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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 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_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 |
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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 |
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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 |
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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 |
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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 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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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 |
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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 |
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gen_us_djl.f90
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Please put something sensible in the header of new files: date and copyright
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2010-06-13 08:31:47 +00:00 |
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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 |
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gen_us_vkb0.f90
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Please put something sensible in the header of new files: date and copyright
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2010-06-13 08:31:47 +00:00 |
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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 |
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ggen.f90
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New ggen by Norbert verified and re-commited; useless re-ordering
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2010-03-04 14:38:48 +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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Spin polarized B3LYP. (D.C.)
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2010-04-24 19:03:11 +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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Variables in input_parameters should not be used during the calculation,
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2010-06-12 17:04:48 +00:00 |
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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 |
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h_psi.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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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 |
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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 |
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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 |
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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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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 |
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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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I have been trying to increase the accuracy of real_space routines.
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2010-02-04 20:57:41 +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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smearing='something that does not exist' was silently accepted as 'gaussian'.
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2010-05-28 20:19:36 +00:00 |
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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 |
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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 |
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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 |
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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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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 |
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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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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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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 |
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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 |
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martyna_tuckerman.f90
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Wrong dimension declared for ityp
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2010-01-07 12:08:50 +00:00 |
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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 |
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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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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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move_ions.f90
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Variables in input_parameters should not be used during the calculation,
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2010-06-12 17:04:48 +00:00 |
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ms2.f90
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added ms2 indications (provisory)
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2010-03-11 12:29:38 +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
|
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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in realus.f90 : added routines from GWW group
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2009-08-06 14:35:21 +00:00 |
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newd.f90
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PAW extended to the noncollinear / spin-orbit case. (Still experimental)
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2010-05-23 11:50:22 +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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Cleanup of the phonon code. In the noncollinear case, the spin
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2009-02-04 17:18:31 +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,
|
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
|
2009-11-17 11:07:56 +00:00 |
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openfil.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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ortho_wfc.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
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orthoatwfc.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 |
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output_tau.f90
|
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
|
2009-08-04 14:36:12 +00:00 |
|
paw_init.f90
|
PAW extended to the noncollinear / spin-orbit case. (Still experimental)
|
2010-05-23 11:50:22 +00:00 |
|
paw_onecenter.f90
|
PAW extended to the noncollinear / spin-orbit case. (Still experimental)
|
2010-05-23 11:50:22 +00:00 |
|
potinit.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
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print_clock_pw.f90
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Time report made more uniform between PW and CP: time for alltoall
|
2010-06-23 09:45:38 +00:00 |
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print_ks_energies.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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punch.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
|
pw_restart.f90
|
Fixed an inconsistency in the format of the xml file between PW and CP
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2010-06-17 16:50:53 +00:00 |
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pwcom.f90
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Misc cleanup of incorrect calls and uninitialized variables
|
2010-03-30 07:16:00 +00:00 |
|
pwscf.f90
|
esthetical modif on exx part
|
2010-05-05 16:29:13 +00:00 |
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qvan2.f90
|
qvan2.f90 modified again so that i) it works for non-openMP case, and
|
2009-09-13 16:59:24 +00:00 |
|
rcgdiagg.f90
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More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
|
rdiagh.f90
|
Not sure the previous commit was correct
|
2010-05-26 19:49:37 +00:00 |
|
rdiaghg.f90
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Cleanup: ILAENV/nb/lwork values set according to lapack documentation;
|
2010-05-26 19:32:04 +00:00 |
|
read_conf_from_file.f90
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More unallocated variables (courtesy of Vittorio Zecca)
|
2010-04-14 13:45:43 +00:00 |
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read_file.f90
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Fixed an inconsistency in the format of the xml file between PW and CP
|
2010-06-17 16:50:53 +00:00 |
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read_pseudo.f90
|
Pseudopotential files are opened with action='read', as suggested by Uli
|
2009-11-23 20:51:07 +00:00 |
|
realus.f90
|
Fix indentation (N. Nemec)
|
2010-02-22 08:14:43 +00:00 |
|
regterg.f90
|
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 |
|
remove_atomic_rho.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
|
report_mag.f90
|
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
|
2009-08-01 17:48:59 +00:00 |
|
reset_k_points.f90
|
Minor cleanup
|
2010-04-22 15:25:15 +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 |
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restart_in_electrons.f90
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Two glitches in restart: 1) unit iunres should always be closed after reading
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2010-04-19 13:12:45 +00:00 |
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restart_in_ions.f90
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Incorrect call to davcio. Beware: "nwordwfc" in PW is defined as the number
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2010-04-16 08:25:29 +00:00 |
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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 |
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rho2zeta.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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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 |
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rotate_wfc_gamma.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 |
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rotate_wfc_k.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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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 |
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s_1psi.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 |
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s_psi.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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save_in_cbands.f90
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Two glitches in restart: 1) unit iunres should always be closed after reading
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2010-04-19 13:12:45 +00:00 |
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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 |
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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 |
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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 |
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scf_mod.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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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 |
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set_fft_dim.f90
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References to brilz replaced everywhere by cell_base.
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2004-04-02 10:30:15 +00:00 |
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set_hubbard_l.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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set_kplusq.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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set_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 |
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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 |
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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 |
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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 |
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setqf.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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setup.f90
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- better definition of northo/ndiag
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2010-05-02 12:04:02 +00:00 |
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setupkpt.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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sph_ind.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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spinor.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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stop_run.f90
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Fix (?) for an erratic crash at the end of EXX calculations with images.
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2010-04-27 12:14:42 +00:00 |
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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 |
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stres_ewa.f90
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These changes are to be consistent with ewald.f90. Probably I'm too paranoid (D.C.)
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2010-05-17 14:15:42 +00:00 |
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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 |
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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 |
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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 |
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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 |
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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 |
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stres_us.f90
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more becp simplifications.
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2009-09-19 08:32:22 +00:00 |
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stress.f90
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Variables in input_parameters should not be used during the calculation,
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2010-06-12 17:04:48 +00:00 |
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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 |
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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 |
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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 |
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sumkt.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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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 |
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symm_base.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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symme.f90
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Bug fix: a problem with the new G space symmetrization of the magnetization
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2010-05-23 11:45:13 +00:00 |
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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 |
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tabd.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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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 |
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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 |
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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 |
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tweights.f90
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Do not stop if Fermi energy cannot be calculated in a non scf run:
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2005-09-14 13:54:24 +00:00 |
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update_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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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 |
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v_of_rho.f90
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Yet Another Unitialized Variable
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2010-04-08 12:37:21 +00:00 |
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vcsmd.f90
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Variables in input_parameters should not be used during the calculation,
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2010-06-12 17:04:48 +00:00 |
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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 |
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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 |
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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 |
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vloc_psi.f90
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Normalize whitespace and keywords (N. Nemec)
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2010-02-22 08:13:22 +00:00 |
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w0gauss.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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w1gauss.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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weights.f90
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Fermi energy always initialized to something
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2010-04-08 16:31:28 +00:00 |
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wfcinit.f90
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Misplaced line in yesterday's commit
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2010-04-13 10:05:50 +00:00 |
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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 |
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write_ns.f90
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Upon popular request
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2010-02-18 20:21:02 +00:00 |
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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 |
c1eab30561