~nickpapior/siesta/4.1-ncdf-md

Viewing changes to Util/TS/TBtrans/Makefile

Committer: Nick Papior
Date: 2018-07-04 09:20:12 UTC
Revision ID: nickpapior@gmail.com-20180704092012-h0v86hmor85xreth

Fixed NCDF write-out for MD and FC calculations

Previously the NCDF file-write-out would crash when performing
MD/FC calculations because the sparse arrays does not really make sense
to store.

Now the file content is based on the type of run, single/MD/FC.
A relaxation is equivalent to an MD (currently).

One non-CDF related change is the change of MD.NumCGSteps to
MD.Steps keyword. The NumCGSteps is deprecated since many more
options have entered and CG was not necessarily the correct instance.

Secondly, the MD.Steps keyword is now also the default for
MD.FinalTimeStep which means that a single keyword determines the number
of steps runned.

The old flags are still used as the default values.

Show diffs side-by-side

added added

removed removed

Util/TS/TBtrans/Makefile

1086

state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o

1087

state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o

1088

state_init.o: ioxv.o kpoint_grid.o ldau_specs.o local_sys.o m_energies.o m_eo.o

1089

state_init.o: m_mixing.o m_mixing_scf.o m_mpi_utils.o m_new_dm.o m_os.o

1090

state_init.o: m_pivot_methods.o m_rmaxh.o m_sparse.o m_sparsity_handling.o

1091

state_init.o: m_spin.o m_steps.o m_supercell.o m_test_io.o m_ts_charge.o

1092

state_init.o: m_ts_electype.o m_ts_global_vars.o m_ts_io.o m_ts_kpoints.o

1093

state_init.o: m_ts_options.o m_ts_sparse.o m_ts_tri_init.o normalize_dm.o

1094

state_init.o: overlap.o parallel.o proximity_check.o siesta_cml.o

1095

state_init.o: siesta_dicts.o siesta_geom.o siesta_options.o sparse_matrices.o

1096

state_init.o: units.o write_subs.o zmatrix.o

1089

state_init.o: m_mixing.o m_mixing_scf.o m_mpi_utils.o m_ncdf_siesta.o

1090

state_init.o: m_new_dm.o m_os.o m_pivot_methods.o m_rmaxh.o m_sparse.o

1091

state_init.o: m_sparsity_handling.o m_spin.o m_steps.o m_supercell.o

1092

state_init.o: m_test_io.o m_ts_charge.o m_ts_electype.o m_ts_global_vars.o

1093

state_init.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o m_ts_sparse.o

1094

state_init.o: m_ts_tri_init.o normalize_dm.o overlap.o parallel.o

1095

state_init.o: proximity_check.o siesta_cml.o siesta_dicts.o siesta_geom.o

1096

state_init.o: siesta_options.o sparse_matrices.o units.o write_subs.o zmatrix.o

1097

struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o

1098

struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o

1099

struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o

Older »