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Makefile
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Implementation of the new code hp.x to compute Hubbard U from DFPT.
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2018-08-29 14:54:42 +02:00 |
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bcast_lr_input.f90
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Modifications in TDDFPT and HP modules:
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2018-09-07 16:26:46 +02:00 |
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lr_addus_dvpsi.f90
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Update lr_addus_dvpsi.f90
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2017-12-22 15:18:43 +00:00 |
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lr_alloc_init.f90
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Rename module wavefunctions_module to wavefunctions
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2018-07-12 16:11:48 +02:00 |
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lr_apply_liouvillian.f90
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Variable "real_space_debug" deleted from realus module. In TDDFPT, input
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2018-08-22 12:50:05 +02:00 |
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lr_apply_liouvillian_eels.f90
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Changed examples 6 and 7 in HP from LiCoO2 to Ni2MnGa,
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2019-02-04 15:56:43 +01:00 |
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lr_calc_dens.f90
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Variable "real_space_debug" deleted from realus module. In TDDFPT, input
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2018-08-22 12:50:05 +02:00 |
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lr_calc_dens_eels.f90
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Rename module wavefunctions_module to wavefunctions
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2018-07-12 16:11:48 +02:00 |
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lr_calc_dens_eels_nc.f90
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Rename module wavefunctions_module to wavefunctions
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2018-07-12 16:11:48 +02:00 |
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lr_charg_resp.f90
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Modifications in TDDFPT and HP modules:
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2018-09-07 16:26:46 +02:00 |
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lr_dav_debug.f90
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Rename module wavefunctions_module to wavefunctions
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2018-07-12 16:11:48 +02:00 |
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lr_dav_main.f90
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Rename module wavefunctions_module to wavefunctions
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2018-07-12 16:11:48 +02:00 |
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lr_dav_routines.f90
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Modifications in TDDFPT and HP modules:
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2018-09-07 16:26:46 +02:00 |
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lr_dav_variables.f90
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Some optimization of the TDDFPT code. Namely, the routine lr_apply_liouvillian(_eels) was giving sevc1_new on the output, but it was never used. So, it was removed. Also, some save of RAM due to the fact that there were sevc1_new(:,:,:,1) and sevc1_new(:,:,:,2), but only one of them was used (and computed) in lr_lanczos. Hence, I defined a new array sevc1_new(:,:,:), which replaces the former one and hence save RAM.
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2016-03-20 12:12:38 +00:00 |
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lr_dealloc.f90
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Miscellaneous improvements in TDDFPT:
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2016-06-21 12:35:43 +00:00 |
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lr_dot.f90
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Misc spelling errors
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2017-10-25 20:08:57 +00:00 |
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lr_dv_setup.f90
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Rename module wavefunctions_module to wavefunctions
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2018-07-12 16:11:48 +02:00 |
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lr_dvpsi_e.f90
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Rename module wavefunctions_module to wavefunctions
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2018-07-12 16:11:48 +02:00 |
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lr_dvpsi_eels.f90
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Rename module wavefunctions_module to wavefunctions
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2018-07-12 16:11:48 +02:00 |
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lr_eels_main.f90
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Added initialization of linear-algebra diagonalization: EELS may use it
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2019-02-21 17:41:16 +01:00 |
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lr_exx_kernel.f90
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Reorder gamma and k functions
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2018-07-27 11:34:19 +02:00 |
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lr_init_nfo.f90
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TDDFPT: tqr and real_space are no longer set up in TDDFPT but
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2018-08-27 13:10:07 +02:00 |
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lr_lanczos.f90
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TDDFPT: tqr and real_space are no longer set up in TDDFPT but
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2018-08-27 13:10:07 +02:00 |
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lr_main.f90
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Rename module wavefunctions_module to wavefunctions
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2018-07-12 16:11:48 +02:00 |
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lr_normalise.f90
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Variable "real_space_debug" deleted from realus module. In TDDFPT, input
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2018-08-22 12:50:05 +02:00 |
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lr_ortho.f90
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Misc spelling errors
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2017-10-25 20:08:57 +00:00 |
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lr_psym_eels.f90
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turbo_eels.x runs now with task groups but gives wrong results.
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2017-08-31 10:33:55 +00:00 |
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lr_read_d0psi.f90
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Fixed a bug in turboTDDFT which was appearing if empty states were also computed.
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2016-07-22 13:36:45 +00:00 |
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lr_read_wf.f90
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Modifications in TDDFPT and HP modules:
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2018-09-07 16:26:46 +02:00 |
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lr_readin.f90
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Removal of obsolete lkpoint_dir variable
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2019-01-28 22:26:32 +01:00 |
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lr_restart.f90
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Ifdef preprocessor macro refactoring (TDDFPT)
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2016-09-18 14:57:34 +00:00 |
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lr_run_nscf.f90
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twfcollect variable deleted. It is still mentioned here and there, still written
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2019-01-26 18:26:16 +01:00 |
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lr_set_boxes_density.f90
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Loop in real space in TDDFPT is done the same as in Modules/compute_dipole.f90
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2017-08-25 12:47:12 +00:00 |
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lr_setup_nscf.f90
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check_para_diag is a function but was called as a subroutine in three cases.
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2018-04-10 16:15:15 +02:00 |
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lr_smallgq.f90
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Ifdef preprocessor macro refactoring (TDDFPT)
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2016-09-18 14:57:34 +00:00 |
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lr_solve_e.f90
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Variable "real_space_debug" deleted from realus module. In TDDFPT, input
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2018-08-22 12:50:05 +02:00 |
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lr_summary.f90
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module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
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2016-01-20 14:53:42 +00:00 |
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lr_sym_eels.f90
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module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
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2016-01-20 14:53:42 +00:00 |
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lr_test_restart.f90
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Ifdef preprocessor macro refactoring (TDDFPT)
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2016-09-18 14:57:34 +00:00 |
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lr_us.f90
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Variable "real_space_debug" deleted from realus module. In TDDFPT, input
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2018-08-22 12:50:05 +02:00 |
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lr_variables.f90
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first attempt at pluginization of TD
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2018-06-26 16:39:57 -05:00 |
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lr_write_restart.f90
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Misc spelling errors
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2017-10-25 20:08:57 +00:00 |
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make.depend
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make.depend updated
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2018-10-02 17:34:19 +02:00 |
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plugin_tddfpt_potential.f90
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fixed a stupid bug in plugin in td
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2018-06-28 00:32:32 -05:00 |
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print_clock_lr.f90
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Variable "real_space_debug" deleted from realus module. In TDDFPT, input
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2018-08-22 12:50:05 +02:00 |
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sd0psi.f90
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Variable "real_space_debug" deleted from realus module. In TDDFPT, input
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2018-08-22 12:50:05 +02:00 |
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stop_lr.f90
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Added initialization of linear-algebra diagonalization: EELS may use it
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2019-02-21 17:41:16 +01:00 |
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