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Makefile
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The "compiler bug" I have mentioned is gone now. Tried both with Intel compiler
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2009-04-06 11:54:56 +00:00 |
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atom.f90
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c_mkdir is explicitly defined as integer*4 (as suggested by AF) in order
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2008-06-16 12:08:18 +00:00 |
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autopilot.f90
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Small cleanup.
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2009-03-17 10:30:32 +00:00 |
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basic_algebra_routines.f90
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gfortran hacks - not nice but not too invasive either
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2007-11-20 17:44:41 +00:00 |
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berry_phase.f90
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Axel's patch: removal of unused variables, replacement of variable "index"
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2006-11-27 15:06:51 +00:00 |
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bfgs_module.f90
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Added printout of convergence criteria in bfgs
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2009-03-19 17:53:54 +00:00 |
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cell_base.f90
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Minor cleanup
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2008-08-09 13:06:06 +00:00 |
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check_stop.f90
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Small changes and comment lines to run CP with nimage>1. Grep for
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2008-07-29 02:05:18 +00:00 |
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clocks.f90
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- clock.f90 changed so that if __WALLTIME is specified compile time
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2009-05-03 07:35:09 +00:00 |
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constants.f90
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Physical constants updated to the latest NIST data, consistent values
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2008-04-02 09:58:59 +00:00 |
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constraints_module.f90
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Fix CG default (=100), and export more stuff from the constraints module.
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2008-07-29 01:46:21 +00:00 |
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control_flags.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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descriptors.f90
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- cleanup
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2008-11-02 16:05:58 +00:00 |
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dspev_drv.f90
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- cleanup of scalapack and other linear algebra subroutines
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2008-12-08 12:55:54 +00:00 |
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electrons_base.f90
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8 => dp
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2007-12-27 10:47:22 +00:00 |
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energies.f90
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- Few additions to implement the possibility to add external forces to ions
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2008-07-22 16:48:11 +00:00 |
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error_handler.f90
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Other routines with unused variables, and removed old unused routines.
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2009-02-25 16:51:30 +00:00 |
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exc_t.f90
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A lot of little improvements and little new features have been added to PAW
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2007-11-19 16:20:26 +00:00 |
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fft_base.f90
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- cleanup and elimination of some arrays
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2008-09-07 09:57:20 +00:00 |
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fft_parallel.f90
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- First implementation of a mixed MPI+OpenMP parallel FFT,
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2009-04-04 12:05:14 +00:00 |
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fft_scalar.f90
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- wrappers module containing wrapper subroutines/functions
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2009-04-05 07:45:39 +00:00 |
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fft_types.f90
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- cleanup
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2007-12-29 10:09:28 +00:00 |
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functionals.f90
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Other routines with unused variables, and removed old unused routines.
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2009-02-25 16:51:30 +00:00 |
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griddim.f90
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Default value for nr1b, nr2b, nr3b is set to 0. The nr*b MUST be provided
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2007-07-18 10:23:06 +00:00 |
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input_parameters.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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io_files.f90
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new files and modifications needed to extract a TB hamiltonian in order to
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2009-02-12 08:07:11 +00:00 |
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io_global.f90
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- Cray XD1 workaround for large communication
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2006-05-03 14:19:57 +00:00 |
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ions_base.f90
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Only one random number generator is used everywhere ("randy", which
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2008-11-05 20:25:20 +00:00 |
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ions_nose.f90
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Cleanup of fixed parameters - only a few remains in parameters.f90.
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2009-02-19 09:49:49 +00:00 |
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kind.f90
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Dependency of "kind" module upon "io_global" removed (the routine
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2007-07-09 17:06:39 +00:00 |
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make.depend
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- wrappers module containing wrapper subroutines/functions
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2009-04-05 07:45:39 +00:00 |
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metadyn_base.f90
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Only one random number generator is used everywhere ("randy", which
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2008-11-05 20:25:20 +00:00 |
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metadyn_io.f90
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Few improvments of image parallelization algorithm for NEB and SMD (both potential
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2006-12-11 14:51:54 +00:00 |
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metadyn_vars.f90
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Few improvments of image parallelization algorithm for NEB and SMD (both potential
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2006-12-11 14:51:54 +00:00 |
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metagga.f90
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All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
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2007-06-11 17:13:15 +00:00 |
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mp.f90
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- new "mp" subroutines required by CP with wannier functions
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2009-01-12 17:20:15 +00:00 |
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mp_base.f90
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Small cleanup. Just to test the mailing system.
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2009-03-25 17:20:10 +00:00 |
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mp_global.f90
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Other routines with unused variables, and removed old unused routines.
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2009-02-25 16:51:30 +00:00 |
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mp_wave.f90
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Small cleanup. Just to test the mailing system.
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2009-03-25 17:20:10 +00:00 |
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parallel_include.f90
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- fix for serial compilation (MPI_COMM_WORLD not known)
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2006-02-03 09:28:55 +00:00 |
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parallel_types.f90
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Unused routines removed
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2009-02-12 08:22:16 +00:00 |
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parameters.f90
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Cleanup of fixed parameters - only a few remains in parameters.f90.
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2009-02-19 09:49:49 +00:00 |
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parser.f90
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Adding a simple mathematical expression parser written in C and the necessary
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2008-07-03 14:30:52 +00:00 |
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path_base.f90
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All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
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2007-06-11 17:13:15 +00:00 |
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path_formats.f90
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NEB clean-up; fixed some bugs in the CP implementation. C.S.
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2005-09-11 00:50:13 +00:00 |
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path_io_routines.f90
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All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
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2007-06-11 17:13:15 +00:00 |
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path_opt_routines.f90
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All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
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2007-06-11 17:13:15 +00:00 |
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path_reparametrisation.f90
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All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
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2007-06-11 17:13:15 +00:00 |
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path_variables.f90
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more smd removal
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2007-11-02 14:38:04 +00:00 |
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paw_variables.f90
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Last minute fix: precision of radial integrals kicked up a notch,
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2008-05-13 12:20:15 +00:00 |
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printout_base.f90
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Small changes and comment lines to run CP with nimage>1. Grep for
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2008-07-29 02:05:18 +00:00 |
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pseudo_types.f90
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Bug fix: missing deallocation.
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2009-04-27 08:54:51 +00:00 |
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ptoolkit.f90
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Unused routines removed
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2009-02-12 08:22:16 +00:00 |
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radial_grids.f90
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nullify_pseudo_upf: modified according to advice from Nathalie, plus added a few missing "nullify"
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2008-04-24 15:26:26 +00:00 |
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random_numbers.f90
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Only one random number generator is used everywhere ("randy", which
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2008-11-05 20:25:20 +00:00 |
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read_cards.f90
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The "compiler bug" I have mentioned is gone now. Tried both with Intel compiler
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2009-04-06 11:54:56 +00:00 |
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read_namelists.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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read_ncpp.f90
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This is a quite complex check-in, but actually not very much is done. Changelog follows.
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2008-04-03 15:50:43 +00:00 |
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read_upf_v1.f90
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Other routines with unused variables, and removed old unused routines.
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2009-02-25 16:51:30 +00:00 |
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read_upf_v2.f90
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Bug fix: Coulomb PP in UPF v.2 format was not working (courtesy of
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2009-05-05 07:11:40 +00:00 |
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read_uspp.f90
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This is a quite complex check-in, but actually not very much is done. Changelog follows.
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2008-04-03 15:50:43 +00:00 |
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recvec.f90
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All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
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2007-06-11 17:13:15 +00:00 |
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shmem_include.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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sic.f90
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All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
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2007-06-11 17:13:15 +00:00 |
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smallbox.f90
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All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
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2007-06-11 17:13:15 +00:00 |
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splinelib.f90
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All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
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2007-06-11 17:13:15 +00:00 |
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stick_base.f90
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Tabulators replaced by white spaces (they confuse some compilers).
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2009-02-17 14:51:24 +00:00 |
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task_groups.f90
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- further cleanup to save some memory
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2008-01-02 18:00:00 +00:00 |
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timestep.f90
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All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
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2007-06-11 17:13:15 +00:00 |
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upf.f90
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Minor corrections
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2009-04-02 18:48:59 +00:00 |
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upf_to_internal.f90
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Other routines with unused variables, and removed old unused routines.
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2009-02-25 16:51:30 +00:00 |
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uspp.f90
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Only one random number generator is used everywhere ("randy", which
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2008-11-05 20:25:20 +00:00 |
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version.f90
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Minor things
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2008-09-05 14:55:14 +00:00 |
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vxc_t.f90
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A lot of little improvements and little new features have been added to PAW
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2007-11-19 16:20:26 +00:00 |
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vxcgc.f90
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New PAW version, now completely working on radial grid. Code on FFT grid can still be compiled using __GRID_PAW flag (but may not work a
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2007-10-22 14:54:29 +00:00 |
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wannier.f90
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Miscellaneous changes (from Arash) for compatibility with W90:
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2008-05-09 19:17:41 +00:00 |
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wannier_new.f90
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Tabulators replaced by white spaces (they confuse some compilers).
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2009-02-17 14:51:24 +00:00 |
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wave_base.f90
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Only one random number generator is used everywhere ("randy", which
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2008-11-05 20:25:20 +00:00 |
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wavefunctions.f90
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Wavefunctions in pwscf are stored also for the noncollinear case
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2006-11-27 12:47:25 +00:00 |
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wrappers.f90
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Added a few lines of comment
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2009-04-05 08:36:04 +00:00 |
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write_upf_v2.f90
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Bug fix: In the new UPF-PP format some components of qrad were not
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2009-03-16 14:23:24 +00:00 |
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xml_input.f90
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- changes for CP ensemble-dft parallelization of electronic
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2007-04-26 09:22:27 +00:00 |
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xml_io_base.f90
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Added support for reading and writing real_space and tqr control flags (
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2009-04-08 13:24:41 +00:00 |
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zhpev_drv.f90
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Unused routines removed
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2009-02-12 08:22:16 +00:00 |
4e27791b59