Modules

Module for calculating bound-bound aborption transition cross sections

Angular 2D Grid module written by Son, Sang-Kil in May 2007

Atomic data extracted from OCTOPUS, http://www.tddft.org/programs/octopus/ written by Son, Sang-Kil in Nov. 2004 - Dec. 2004

This module is for the calculation of Auger rates via one-center approximation

BASIS_FUNC module to define basis-set functions from atomic orbitals represented on multicenter molecular grids written by Son, Sang-Kil and Hao, Yajiang in Mar. 2014

CONSTANTS : basic constants for precision, numbers, and std input/output physical constants from NIST written by Son, Sang-Kil in Feb. 2004 rewritten by Son, Sang-Kil in Mar. 2005 adding physical constants

Eigenproblem module : to solve eigenvalue problem using LAPACK written by Son, Sang-Kil in Mar. 2005 davidson algorithm and interface to krylov library added by Ludger Inhester 2023 USAGE: H should be a regular N x N matrix. Eigenvectors are normalized after each subroutine. - SR get_eigenvalues( H, E ) for all ev. / standard eigen problem get_eigenvalues( A, B, E ) for all ev. / generalized eigen problem . SR get_all_ev_of_real_sym( H, E, yes_verbose ) . SR get_all_ev_of_real_nonsym( H, E, VL, VR, yes_verbose ) . SR get_all_ev_of_real_nonsym_simple( H, E, yes_verbose ) . SR get_all_ev_of_complex_Hermitian( H, E, yes_verbose ) . SR get_all_ev_of_complex_sym( H, E, yes_verbose ) . SR get_all_ev_of_complex_nonsym( H, E, VL, VR, yes_verbose ) . SR get_gen_all_ev_real_sym( A, B, E, yes_verbose ) . SR get_gen_all_ev_real_nonsym( A, B, E, VL, VR, yes_verbose ) - SR get_eigenvalues( H, E, m, E0, dE ) for selected ev. *** NOT YET IMPLEMENTED

this module contains all subroutines related to finite temperature calculation

DFT calculation for the atomic system using the GPS discretization written by Son, Sang-Kil in Nov. 2004 modified by Son, Sang-Kil in Jul. 2010 implementing more functionals

Solves the Coupled Perturbed Hartree-Fock Equations HF case, Gaussian basis max_iter and convergence criterion from SCF parameters 2017,2018 @ CFEL

contains various gradients subroutines

module for computing impact ionization cross sections

Legendre module written by Son, Sang-Kil in Dec. 2003 rewritten by Son, Sang-Kil in Feb. 2005 - May 2005 author Sang-Kil Son generate_LGL_points is rewritten with Fortran 90 from Appendix C in Canuto, Spectral Methods in Fluid Dynamics (1988).

Matrix Module programmed by Son, Sang-Kil in Feb. 2004 for PHSX815 : Computational Physics

module implementing merge sort algorithm

MOLECULAR_GRID module to define a multicenter molecular grid system written by Son, Sang-Kil in Mar. 2014 author: Sang-Kil Son USAGE: type(Grid3D) :: G call construct_Grid3D( P, A, G )

This module calculates nuclear coordinate derivatives of total Energy (T=0) or the grand potential (T/=0) written by Kota Hanasaki in 2014 at DESY CFEL being modified by Sang-Kil Son since 2019

tools for packing 2-index and 4-index quantities by exploitinh index symmetry

module for various kinds of popilation analysis

READ_PARAM module for atomic system and polyatomic molecular system written by Son, Sang-Kil in Jan. 2005, Jun. 2005 re-written by Son, Sang-Kil in Oct. 2007 for polyatomic molecules re-written by Son, Sang-Kil and Hao, Yajiang in Mar. 2014 for xmolecule adapated by Ludger Inhester USAGE: type(Param) :: P call read_parameters( P ) call print_parameters( P, "your title" )

This module is for the calculation of scattering

second-order SCF module

This module is for the calculation of spin configurations according to genealogical coupling written by Ludger Inhester in 2016 at DESY CFEL

All about wavefunctions (actually orbitals) for the molecular system written by Yajiang Hao in 2014 editted by Ludger Inhester, Kota Hanasaki, Sang-Kil Son in 2014-2015