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Makefile
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- new module fft_parallel for CP/PW common fft drivers using data structures
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2007-12-27 10:22:43 +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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Cleanup of cpu time printout; start_clock and stop_clock modified to avoid
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2007-11-23 16:00:25 +00:00 |
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constants.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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constraints_module.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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control_flags.f90
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Some cleanup in the various diagonalization routines, h_psi and s_psi.
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2007-11-22 21:28:22 +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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- parallel performance improvement
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2007-12-21 09:36:57 +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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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, information on processor groups moved from task_group to
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2007-12-28 14:08:17 +00:00 |
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fft_parallel.f90
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- cleanup
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2007-12-29 10:09:28 +00:00 |
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fft_scalar.f90
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- new macro __LINUX_ESSL added to link essl for linux
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2007-06-12 16:18:37 +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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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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io_files.f90
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Changements for faster treatment of berry's phase
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2006-12-15 23:05:28 +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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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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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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- cleanup
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2007-12-29 10:09:28 +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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- further mpi wrappers (parallel min and max)
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2007-11-19 13:19:42 +00:00 |
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mp_base.f90
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- Bug fix, wrong behaviour of some driveris for parallel code executed
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2007-12-21 09:24:15 +00:00 |
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mp_global.f90
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- cleanup
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2007-12-29 10:09:28 +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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Call to infomsg simplified, removed the absurd "error -1"
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2007-06-26 16:46:01 +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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update of several PAW routines.
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2007-12-11 22:46:03 +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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The atomic code can now test the PAW.UPF pseudopotentials.
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2007-11-22 11:14:31 +00:00 |
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ptoolkit.f90
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- PW BUG FIX! An array was not properly set to 0
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2007-12-31 00:52:38 +00:00 |
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radial_grids.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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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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more smd removal
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2007-11-02 14:38:04 +00:00 |
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read_namelists.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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read_upf.f90
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Trying to simplify paw self-consistency I have put becsum into the scf type, this requires a bit of a hack.
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2007-12-14 14:22:10 +00:00 |
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read_uspp.f90
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More removal of static arrays: chi, nchi, lchi, jchi, oc, nchix
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2007-10-23 19:47:26 +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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- cleanup
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2007-12-29 10:09:28 +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_to_internal.f90
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Obsolete variable tvanp removed
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2007-11-20 10:14:36 +00:00 |
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uspp.f90
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Trying to simplify paw self-consistency I have put becsum into the scf type, this requires a bit of a hack.
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2007-12-14 14:22:10 +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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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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kpoint_dir updated.
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2007-12-31 09:01:54 +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 |
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