Linear optical response and second-harmonic generation implementation & incorporation of many-body excitonic effects into the linear and quadratic optical responses #449
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… and the new features in the user guide
…se (eps) and nonlinear second-harmonic generation (shg) within the overview of the berry module
…) for the new features: linear optical response and nonlinear second-harmonic generation of the berry module
…ny-body excitonic effects into the linear and quadratic optical responses within the static long-range approximation
…ffects into the linear and quadratic optical responses within the static long-range approximation
…rder derivatives of eigenvalues
…d-order derivatives of eigenvalues as well as the subroutines wham_get_eig_del2eig and wham_get_eig_del2eig_TB_conv for calculating the eigenvalues, first derivatives and second derivatives for a given k-point within the W90 and TB conventions, respectively
…ing them across processors & the subroutine pw90common_get_occ_T for computing temperature-dependent FD electronic occupations
…routines for calculating the linear optical response and the second-harmonic generation processes within the berry module, taking into account Fermi-surface contributions
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Feature implementation of the subroutines to calculate the linear optical response and the nonlinear second-harmonic generation for semiconductors and metals, i.e. taking into account Fermi-surface contributions, as well as the utility to include many-body excitonic effects into the linear and quadratic optical responses within the static long-range approximation
-src/postw90/berry.F90: berry_get_eps_klist. Linear optical response.
-src/postw90/berry.F90: berry_get_shg_klist. Second-harmonic generation.
and depencencies:
-src/postw90/wan_ham.F90: wham_get_deleig_a_b. Second derivatives of the energy eigenvalues with respect to momentum (Author: Álvaro R. Puente-Uriona [https://github.com/irukoa]).
-src/postw90/wan_ham.F90: wham_get_eig_del2eig. Given a k point, this function returns eigenvalues, first derivatives of the eigenvalues using wham_get_deleig_a, and second derivatives of the eigenvalues using wham_get_del2eig_a_b
-src/postw90/wan_ham.F90: wham_get_eig_del2eig_TB_conv. Modified version of wham_get_eig_del2eig for the TB convention avoids recalculating del2HH, delHH and UU, works with input values
-src/utility.F90: utility_get_degen. Compute the degeneracy of a sorted list (Author: Álvaro R. Puente-Uriona [https://github.com/irukoa]).
-utility/mb.py. Python interactive script for including many-body excitonic effects into the linear and quadratic optical responses