prg_genz_mod.F90 File Reference

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Data Types
type	prg_genz_mod::genzspinp
	Input for the genz driver. This type controlls all the variables that are needed by genz. More...

Modules
module	prg_genz_mod
	To produce a matrix \(Z\) which is needed to orthogonalize \(H\).

Functions/Subroutines
subroutine, public	prg_genz_mod::prg_parse_zsp (input, filename)
	The parser for genz solver. More...
subroutine, public	prg_genz_mod::prg_init_zspmat (igenz, zk1_bml, zk2_bml, zk3_bml, zk4_bml, zk5_bml, zk6_bml, norb, bml_type, bml_element_type)
	Initiates the matrices for the Xl integration of Z. More...
subroutine, public	prg_genz_mod::prg_buildzdiag (smat_bml, zmat_bml, threshold, mdimin, bml_type, verbose)
	Usual subroutine involving diagonalization. \( Z=U\sqrt{s}U^{\dagger} \), where \( U \) = eigenvectors and \( s \) = eigenvalues. The purpose of this subroutine is to have an exact way of computing z for comparing with the sparse approach. More...
subroutine, public	prg_genz_mod::prg_buildzsparse (smat_bml, zmat_bml, igenz, mdim, bml_type, zk1_bml, zk2_bml, zk3_bml, zk4_bml, zk5_bml, zk6_bml, nfirst, nrefi, nreff, thresholdi, thresholdf, integration, verbose)
	Inverse factorization using Niklasson's algorithm. More...
subroutine, public	prg_genz_mod::prg_genz_sp_initialz0 (smat_bml, zmat_bml, norb, mdim, bml_type_f, threshold)
	Initial estimation of Z. More...
subroutine, public	prg_genz_mod::prg_genz_sp_initial_zmat (smat_bml, zmat_bml, norb, mdim, bml_type_f, threshold)
	Initial estimation of Z. More...
subroutine	prg_genz_mod::prg_genz_sp_int (zmat_bml, zk1_bml, zk2_bml, zk3_bml, zk4_bml, zk5_bml, zk6_bml, igenz, norb, bml_type, threshold)
	Inverse factorization using Niklasson's algorithm. More...
subroutine, public	prg_genz_mod::prg_genz_sp_ref (smat_bml, zmat_bml, nref, norb, bml_type, threshold)
	Iterative refinement. More...

Variables
integer, parameter	prg_genz_mod::dp = kind(1.0d0)