~siesta-ts/siesta/trunk_ts

~siesta-ts/siesta/trunk_ts_soc » Changes from revision 761

From Revision 761 to 742

Rev	Summary	Authors	Date
761	Fixed issues regarding size of EDM in SOC case Fixed issues regarding size of EDM in SOC case	Nils Wittemeier	5 years ago
760	Adjusted estimation of mememory for NC/SOC calcualtions. Adjusted estimation of mememory for NC/SOC calcualtions.	Nils Wittemeier	5 years ago
759	Separated collinear and non-collinear/spin-orbit part of TS ... Separated collinear and non-collinear/spin-orbit part of TS into two modules.	Nils Wittemeier	5 years ago
758	Adjusted calculation of Mulliken charges for NC/SO calculati... Adjusted calculation of Mulliken charges for NC/SO calculations. Fixed error calculation of density matrix in NC/SO part of TS. Implemented fermi-shift during set-up of HS in NC/SO part of TS. This was missing because symmetrization was removed.	Nils Wittemeier	5 years ago
757	Reverting to revision 755 Reverting to revision 755	Nils Wittemeier	5 years ago
756	Adjusted calculation of Mulliken charges for NC/SO calculati... Adjusted calculation of Mulliken charges for NC/SO calculations. Fixed error in equilibrium contour. Implemented fermi-shift during set-up of HS. This was missing because symmetrization was removed.	Nils Wittemeier	5 years ago
755	m_transiesta.F90: reverted change to prevent execution of TS... m_transiesta.F90: reverted change to prevent execution of TS with NC/SOC m_ts_dm_update.F90: new routine update_DM_sp3D for NC/SOC case renamed update_DM to update_DM_sp2D introduced interface update_DM m_ts_fullg.F90: move add_DM to contains block of ts_fullg_CL implemented update of DM at the end of Equilibrium-loop moved add_DM_NC/SO into contains block of ts_fullg_NC_SO read_options.F90: reverted change to prevent execution of TS with NC/SOC	Nils Wittemeier	5 years ago
754	Merged trunk 761 Merged trunk 761	Nils Wittemeier	5 years ago
753	m_ts_elec_se.F90: now uses performs UC_expansion correctly f... m_ts_elec_se.F90: now uses performs UC_expansion correctly for NC/SC calc. m_ts_full_scat.F90: added subroutine to insert self energies in to invGF for NC/SC calc. m_ts_fullg.F90: renamed prepare_invGF to prepare_invGF_CL added subroutine prepare_invGF_NC added interface prepare_invGF changed dimension of sparse matrices spDM, spuDM, spEDM, spuEDM implemented equilbrium part fullg_nc up to the update of DM m_ts_sparse.F90: corrected mistake in setting up of overlap matrix	Nils Wittemeier	5 years ago
752	m_transiesta.F90: now creates electrodes with correct size f... m_transiesta.F90: now creates electrodes with correct size for Gamma and GA m_ts_dm_update.F90: added routine to intizalize each spin component of the DM (init_DM_2d) renamed init_DM to init_DM_1d added interface for init_DM_1d/2d called init_DM m_ts_electrode.F90: changed a few function names, interfaces remain the same m_ts_fullg.F90: added new routine for NC/SC calculations m_ts_gf.F90: renamed read_next_GS to read_next_GS_spin (read one spin component; for CL calc.) added routine read_next_GS_full (to read one spin component used for NC/SC calc.)] added interface read_next_GS for read_next_GS_full/spin adapted read_next_GS_Elec to take into account larger matrices for NC/SC calc. m_ts_sparse_helper.F90: new routine create_HS_Gamma_NC_SC m_ts_siesta_init.F90: corrected call to ts_init	Nils Wittemeier	5 years ago
751	Fixed setup of transfermatrices according to sign convention... Fixed setup of transfermatrices according to sign convention. Introduced two new routines for in-core calculations of self-energies (nc/so).	Nils Wittemeier	5 years ago
750	Fixed small bug in setup of transfer matrices Fixed small bug in setup of transfer matrices	Nils Wittemeier	5 years ago
749	Fixed empty file m_ts_electrode.F90 Fixed empty file m_ts_electrode.F90	Nils Wittemeier	5 years ago
748	Merged trunk r748 and reverted unwanted changes to Merged trunk r748 and reverted unwanted changes to install_netcdf4.bash	Nils Wittemeier	5 years ago
747	Adapted create_Green to handle nc spin/spin orbit Adapted create_Green to handle nc spin/spin orbit	Nils Wittemeier	5 years ago
746	Fixed makefile Fixed makefile	Nick Papior	5 years ago
745	Merged r1024-1036, GR-pulay, OMM-reuse and test updates Merged r1024-1036, GR-pulay, OMM-reuse and test updates Fixed GR-pulay, OMM-psi reuse. Updated all tests from 4.1 and fixed input options for nearly all tests.	Nick Papior	5 years ago
744	Merged r1022-1023, grid-cell-sampling grid and TSDE writes f... Merged r1022-1023, grid-cell-sampling grid and TSDE writes for fixspin	Nick Papior	5 years ago
743	Merged r1018-1021, documentation updates Merged r1018-1021, documentation updates	Nick Papior	5 years ago
742	Merged r1017, RE-SE fix for user-handling Hartree fix Merged r1017, RE-SE fix for user-handling Hartree fix	Nick Papior	5 years ago

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