Linear optical response and second-harmonic generation implementation & incorporation of many-body excitonic effects into the linear and quadratic optical responses by peio-gg · Pull Request #449 · wannier-developers/wannier90

Addition of the new features decription for the linear optical response (eps) and nonlinear second-harmonic generation (shg) within the overview of the berry module

peio-gg

committed

Addition of new parameters (temperature and intraband smearing energy) for the new features: linear optical response and nonlinear second-harmonic generation of the berry module

peio-gg

committed

Addition of the description of the new utility mb.py for including many-body excitonic effects into the linear and quadratic optical responses within the static long-range approximation

peio-gg

committed

Addition of the new examples (34 and 35) description within the README file

peio-gg

committed

Addition of necessary files for example34

peio-gg

committed

Addition of necessary files for example35

peio-gg

committed

Addition of a new pseudopotential for example34

peio-gg

committed

Addition of the new utility mb.py for including many-body excitonic effects into the linear and quadratic optical responses within the static long-range approximation

peio-gg

committed

Addition fof the parse script for the new functionality: eps

peio-gg

committed

Addition fof the parse script for the new functionality: shg

peio-gg

committed

Modification of the userconfig file for the new functionalities: eps & shg

peio-gg

committed

Modification of the jobconfig file for the new functionalities: eps & shg

peio-gg

committed

Test-run addition for the new functionality: eps

peio-gg

committed

Test-run addition for the new functionality: shg

peio-gg

committed

Addition of the subroutine utility_get_degen for calculating second-order derivatives of eigenvalues

peio-gg

committed

Addition of the new parameters: temperature & smr_gamma

peio-gg

committed

Addition of the subroutine wham_get_del2eig_a_b for calculating second-order derivatives of eigenvalues as well as the subroutines wham_get_eig_del2eig and wham_get_eig_del2eig_TB_conv for calculat…

peio-gg

committed

Addition of the new parameters: temperature & smr_gamma

peio-gg

committed

Addition of the read/write routines for the new parameters: temperature & smr_gamma

peio-gg

committed

Addition of the new parameters: temperature & smr_gamma for distributing them across processors & the subroutine pw90common_get_occ_T for computing temperature-dependent FD electronic occupations

peio-gg

committed

Addition of the num_elec_per_state input for the berry module

peio-gg

committed

Implementation of the berry_get_eps_klist and berry_get_shg_klist subroutines for calculating the linear optical response and the second-harmonic generation processes within the berry module, takin…

peio-gg

committed

Fixing long-line warnings

peio-gg

committed

Fixing long-line warnings

peio-gg

committed

Fixing long-line warnings

peio-gg

committed

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Linear optical response and second-harmonic generation implementation & incorporation of many-body excitonic effects into the linear and quadratic optical responses#449

Commits on Jul 11, 2023

Addition of the new features within this contribution

Figures to reproduce in the new example35

Figures to reproduce in the new example35

Addition of the tutotial guide for the new examples 34 and 35

Addition of new references for the new examples in the tutorial guide and the new features in the user guide

Commits on Jul 12, 2023

Addition of the new features decription for the linear optical response (eps) and nonlinear second-harmonic generation (shg) within the overview of the berry module

Addition of new parameters (temperature and intraband smearing energy) for the new features: linear optical response and nonlinear second-harmonic generation of the berry module

Addition of the description of the new utility mb.py for including many-body excitonic effects into the linear and quadratic optical responses within the static long-range approximation

Addition of the new examples (34 and 35) description within the README file

Addition of necessary files for example34

Addition of necessary files for example35

Addition of a new pseudopotential for example34

Addition of the new utility mb.py for including many-body excitonic effects into the linear and quadratic optical responses within the static long-range approximation

Addition fof the parse script for the new functionality: eps

Addition fof the parse script for the new functionality: shg

Modification of the userconfig file for the new functionalities: eps & shg

Modification of the jobconfig file for the new functionalities: eps & shg

Test-run addition for the new functionality: eps

Test-run addition for the new functionality: shg

Addition of the subroutine utility_get_degen for calculating second-order derivatives of eigenvalues

Addition of the new parameters: temperature & smr_gamma

Addition of the subroutine wham_get_del2eig_a_b for calculating second-order derivatives of eigenvalues as well as the subroutines wham_get_eig_del2eig and wham_get_eig_del2eig_TB_conv for calculat…

Addition of the new parameters: temperature & smr_gamma

Addition of the read/write routines for the new parameters: temperature & smr_gamma

Addition of the new parameters: temperature & smr_gamma for distributing them across processors & the subroutine pw90common_get_occ_T for computing temperature-dependent FD electronic occupations

Addition of the num_elec_per_state input for the berry module

Implementation of the berry_get_eps_klist and berry_get_shg_klist subroutines for calculating the linear optical response and the second-harmonic generation processes within the berry module, takin…

Fixing long-line warnings

Fixing long-line warnings

Fixing long-line warnings