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Makefile
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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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atom.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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autopilot.f90
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SCF with Projector-Augmented Wave Pseudopotential (PAW) routines added.
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2007-09-18 10:05:46 +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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function scnorm does not need to be defined real in the calling routine
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2007-12-20 10:17:52 +00:00 |
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cell_base.f90
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bfgs minimization has been added to the vc-relax calculation.
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2007-12-19 14:41:24 +00:00 |
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check_stop.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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clocks.f90
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- added variable trace_depth to keep track of the nesting depth
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2008-03-22 18:29:52 +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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If # of constrains = 0 this caused a fetch from unallocated zero-size pointer,
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2008-03-27 13:55:15 +00:00 |
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control_flags.f90
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Changes required by interfacing with new electron-phonon code (Matteo):
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2008-03-11 15:38:23 +00:00 |
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descriptors.f90
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- more checks on dimensions.
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2007-08-20 21:59:10 +00:00 |
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dspev_drv.f90
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Fix for BlueGene/P, this time for good: different processors may yield
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2008-04-15 11:30:06 +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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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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error_handler.f90
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Oops, forgot to add the new error module
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2008-01-03 10:09:09 +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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- 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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fft_parallel.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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fft_scalar.f90
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Support for Solaris PC with Sun compiler added
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2008-01-16 15:23:43 +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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Added the functional of Vosko, Wilk and Nusair in the spin polarized case.
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2007-09-27 13:32:31 +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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Added more functionality to the Nose-Hoover thermostats. Now one can have thermostats for only desired parts of the system. In addition, it is possible to scale thermostats' target energies for the case when some degrees of freedom were removed.
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2008-04-09 23:39:53 +00:00 |
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io_files.f90
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Changes by Andrea Ferretti to make the qexml format more rational:
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2008-04-04 14:34:52 +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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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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ions_nose.f90
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Added more functionality to the Nose-Hoover thermostats. Now one can have thermostats for only desired parts of the system. In addition, it is possible to scale thermostats' target energies for the case when some degrees of freedom were removed.
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2008-04-09 23:39:53 +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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Some more bugfixes and updates in UPF file formats, now it should be almost
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2008-04-09 14:51:58 +00:00 |
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metadyn_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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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 interfaces required to replace reduce with mp_sum
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2008-04-19 10:12:09 +00:00 |
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mp_base.f90
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- new interfaces required to replace reduce with mp_sum
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2008-04-19 10:12:09 +00:00 |
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mp_global.f90
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- changes needed for command line definition of ortho processors
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2008-04-06 19:19:18 +00:00 |
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mp_wave.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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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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- syntax error, "empty" CONTAINS in a module
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2007-01-05 16:12:12 +00:00 |
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parameters.f90
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Minor cleanup; max number of species brought back to 10
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2007-11-19 14:51:15 +00:00 |
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parser.f90
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Changes by Andrea Ferretti to make the qexml format more rational:
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2008-04-04 14:34:52 +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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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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printout_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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pseudo_types.f90
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On popular request: added the possibility to save all-electron and pseudo
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2008-04-16 10:12:11 +00:00 |
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ptoolkit.f90
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- wrong mpi_request_free calls removed
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2008-01-03 19:32:42 +00:00 |
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radial_grids.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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random_numbers.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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read_cards.f90
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- added a check in read_card so that if a specie is given and
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2008-04-16 13:51:38 +00:00 |
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read_namelists.f90
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Added more functionality to the Nose-Hoover thermostats. Now one can have thermostats for only desired parts of the system. In addition, it is possible to scale thermostats' target energies for the case when some degrees of freedom were removed.
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2008-04-09 23:39:53 +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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Bugfixes, Oxygen PAW pseudopotential replaced with more usable ones.
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2008-04-11 12:32:27 +00:00 |
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read_upf_v2.f90
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bugfix, thanks to GS
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2008-04-16 13:33:43 +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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- fix for INTEGER*4 overflow in subroutine that sort sticks.
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2007-09-04 12:58:11 +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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On popular request: added the possibility to save all-electron and pseudo
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2008-04-16 10:12:11 +00:00 |
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upf_to_internal.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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uspp.f90
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HWF energy + PAW should work again, better initial becsum.
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2008-02-07 13:48:46 +00:00 |
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version.f90
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Version number updated + some cleanup
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2007-10-26 16:47:09 +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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Removed DOS end-of-line characters control-M :
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2006-11-22 08:37:29 +00:00 |
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wave_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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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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write_upf_v2.f90
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On popular request: added the possibility to save all-electron and pseudo
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2008-04-16 10:12:11 +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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Minor changes tothe qexml file format, by AF: in particular, added the
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2008-04-18 12:29:55 +00:00 |
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zhpev_drv.f90
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Old parallel subspace diagonalization (with matrix not distributed) removed
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2007-11-21 20:45:16 +00:00 |
3a248b5a0e