The SP2 module. More...

Functions/Subroutines
subroutine, public	prg_sp2_basic (h_bml, rho_bml, threshold, bndfil, minsp2iter, maxsp2iter, sp2conv, idemtol, verbose)
	Calculates the density matrix from a Hamiltonian matrix by purification. The method implemented here is the very first verion of the SP2 method. More...

subroutine, public	prg_sp2_basic_tcore (h_bml, rho_bml, rhofull_bml, threshold, bndfil, minsp2iter, maxsp2iter, sp2conv, idemtol, verbose)

subroutine, public	prg_sp2_alg2 (h_bml, rho_bml, threshold, bndfil, minsp2iter, maxsp2iter, sp2conv, idemtol, verbose)

subroutine, public	prg_sp2_alg2_genseq (h_bml, rho_bml, threshold, bndfil, minsp2iter, maxsp2iter, sp2conv, idemtol, pp, icount, vv, verbose)

subroutine, public	prg_sp2_alg2_seq (h_bml, rho_bml, threshold, pp, icount, vv, verbose)

subroutine, public	prg_prg_sp2_alg2_seq_inplace (rho_bml, threshold, pp, icount, vv, mineval, maxeval, verbose)

subroutine, public	prg_sp2_alg1 (h_bml, rho_bml, threshold, bndfil, minsp2iter, maxsp2iter, sp2conv, idemtol, verbose)

subroutine, public	prg_sp2_alg1_genseq (h_bml, rho_bml, threshold, bndfil, minsp2iter, maxsp2iter, sp2conv, idemtol, pp, icount, vv)

subroutine, public	prg_sp2_alg1_seq (h_bml, rho_bml, threshold, pp, icount, vv)

subroutine, public	prg_prg_sp2_alg1_seq_inplace (rho_bml, threshold, pp, icount, vv, mineval, maxeval)

subroutine, public	prg_sp2_submatrix (ham_bml, rho_bml, threshold, pp, icount, vv, mineval, maxeval, core_size)
	Perform SP2 algorithm using sequence and calculate norm for a submatrix. More...

subroutine, public	prg_sp2_submatrix_inplace (rho_bml, threshold, pp, icount, vv, mineval, maxeval, core_size)

Variables
integer, parameter	dp = kind(1.0d0)

integer, parameter	dp1 = kind(1.0)

Detailed Description

The SP2 module.

This subroutine implements Niklasson's SP2 density matrix purification algorithm.

Function/Subroutine Documentation

◆ prg_prg_sp2_alg1_seq_inplace()

subroutine, public prg_sp2_mod::prg_prg_sp2_alg1_seq_inplace	(	type(bml_matrix_t), intent(inout)	rho_bml,
		real(dp), intent(in)	threshold,
		integer, dimension(:), intent(inout)	pp,
		integer, intent(inout)	icount,
		real(dp), dimension(:), intent(inout)	vv,
		real(dp), intent(in)	mineval,
		real(dp), intent(in)	maxeval
	)

Definition at line 1100 of file prg_sp2_mod.F90.

◆ prg_prg_sp2_alg2_seq_inplace()

subroutine, public prg_sp2_mod::prg_prg_sp2_alg2_seq_inplace	(	type(bml_matrix_t), intent(inout)	rho_bml,
		real(dp), intent(in)	threshold,
		integer, dimension(:), intent(inout)	pp,
		integer, intent(inout)	icount,
		real(dp), dimension(:), intent(inout)	vv,
		real(dp), intent(in), optional	mineval,
		real(dp), intent(in), optional	maxeval,
		integer, intent(in), optional	verbose
	)

Definition at line 638 of file prg_sp2_mod.F90.

◆ prg_sp2_alg1()

subroutine, public prg_sp2_mod::prg_sp2_alg1	(	type(bml_matrix_t), intent(in)	h_bml,
		type(bml_matrix_t), intent(inout)	rho_bml,
		real(dp), intent(in)	threshold,
		real(dp), intent(in)	bndfil,
		integer, intent(in)	minsp2iter,
		integer, intent(in)	maxsp2iter,
		character(len=*), intent(in)	sp2conv,
		real(dp), intent(in)	idemtol,
		integer, intent(in), optional	verbose
	)

Definition at line 734 of file prg_sp2_mod.F90.

◆ prg_sp2_alg1_genseq()

subroutine, public prg_sp2_mod::prg_sp2_alg1_genseq	(	type(bml_matrix_t), intent(in)	h_bml,
		type(bml_matrix_t), intent(inout)	rho_bml,
		real(dp), intent(in)	threshold,
		real(dp), intent(in)	bndfil,
		integer, intent(in)	minsp2iter,
		integer, intent(in)	maxsp2iter,
		character(len=*), intent(in)	sp2conv,
		real(dp), intent(in)	idemtol,
		integer, dimension(:), intent(inout)	pp,
		integer, intent(inout)	icount,
		real(dp), dimension(:), intent(inout)	vv
	)

Definition at line 879 of file prg_sp2_mod.F90.

◆ prg_sp2_alg1_seq()

subroutine, public prg_sp2_mod::prg_sp2_alg1_seq	(	type(bml_matrix_t), intent(in)	h_bml,
		type(bml_matrix_t), intent(inout)	rho_bml,
		real(dp), intent(in)	threshold,
		integer, dimension(:), intent(inout)	pp,
		integer, intent(inout)	icount,
		real(dp), dimension(:), intent(inout)	vv
	)

Definition at line 1010 of file prg_sp2_mod.F90.

◆ prg_sp2_alg2()

subroutine, public prg_sp2_mod::prg_sp2_alg2	(	type(bml_matrix_t), intent(in)	h_bml,
		type(bml_matrix_t), intent(inout)	rho_bml,
		real(dp), intent(in)	threshold,
		real(dp), intent(in)	bndfil,
		integer, intent(in)	minsp2iter,
		integer, intent(in)	maxsp2iter,
		character(len=*), intent(in)	sp2conv,
		real(dp), intent(in)	idemtol,
		integer, intent(in), optional	verbose
	)

Definition at line 263 of file prg_sp2_mod.F90.

◆ prg_sp2_alg2_genseq()

subroutine, public prg_sp2_mod::prg_sp2_alg2_genseq	(	type(bml_matrix_t), intent(in)	h_bml,
		type(bml_matrix_t), intent(inout)	rho_bml,
		real(dp), intent(in)	threshold,
		real(dp), intent(in)	bndfil,
		integer, intent(in)	minsp2iter,
		integer, intent(in)	maxsp2iter,
		character(len=*), intent(in)	sp2conv,
		real(dp), intent(in)	idemtol,
		integer, dimension(:), intent(inout)	pp,
		integer, intent(inout)	icount,
		real(dp), dimension(:), intent(inout)	vv,
		integer, intent(in), optional	verbose
	)

Definition at line 395 of file prg_sp2_mod.F90.

◆ prg_sp2_alg2_seq()

subroutine, public prg_sp2_mod::prg_sp2_alg2_seq	(	type(bml_matrix_t), intent(in)	h_bml,
		type(bml_matrix_t), intent(inout)	rho_bml,
		real(dp), intent(in)	threshold,
		integer, dimension(:), intent(inout)	pp,
		integer, intent(inout)	icount,
		real(dp), dimension(:), intent(inout)	vv,
		integer, intent(in), optional	verbose
	)

Definition at line 543 of file prg_sp2_mod.F90.

◆ prg_sp2_basic()

subroutine, public prg_sp2_mod::prg_sp2_basic	(	type(bml_matrix_t), intent(in)	h_bml,
		type(bml_matrix_t), intent(inout)	rho_bml,
		real(dp)	threshold,
		real(dp)	bndfil,
		integer	minsp2iter,
		integer	maxsp2iter,
		character(len=*), intent(in)	sp2conv,
		real(dp)	idemtol,
		integer	verbose
	)

Calculates the density matrix from a Hamiltonian matrix by purification. The method implemented here is the very first verion of the SP2 method.

Parameters

h_bml	Input Hamiltonian matrix
rho_bml	Output density matrix
threshold	Threshold for sparse matrix algebra
bndfil	Bond
minsp2iter	Minimum sp2 iterations
maxsp2iter	Maximum SP2 iterations
sp2conv	Convergence type
idemtol	Idempotency tolerance
verbose	A verbosity level

Definition at line 49 of file prg_sp2_mod.F90.

◆ prg_sp2_basic_tcore()

subroutine, public prg_sp2_mod::prg_sp2_basic_tcore	(	type(bml_matrix_t), intent(in)	h_bml,
		type(bml_matrix_t), intent(inout)	rho_bml,
		type(bml_matrix_t), intent(inout)	rhofull_bml,
		real(dp)	threshold,
		real(dp)	bndfil,
		integer	minsp2iter,
		integer	maxsp2iter,
		character(len=*), intent(in)	sp2conv,
		real(dp)	idemtol,
		integer	verbose
	)

Definition at line 138 of file prg_sp2_mod.F90.

◆ prg_sp2_submatrix()

subroutine, public prg_sp2_mod::prg_sp2_submatrix	(	type(bml_matrix_t), intent(in)	ham_bml,
		type(bml_matrix_t), intent(inout)	rho_bml,
		real(dp), intent(in)	threshold,
		integer, dimension(:), intent(in)	pp,
		integer, intent(in)	icount,
		real(dp), dimension(:), intent(inout)	vv,
		real(dp), intent(in)	mineval,
		real(dp), intent(in)	maxeval,
		integer, intent(in)	core_size
	)

Perform SP2 algorithm using sequence and calculate norm for a submatrix.

Parameters

rho_bml	Input Hamiltonian/Output density matrix
threshold	Threshold for sparse matrix algebra
pp	Vector containing sequence of 0s and 1s
icount	Sequence count
vv	Vector of sum of squares per iteration
mineval	Min value used for normalization (optional)
maxeval	Max value used for normalization (optional)
core_size	Number of core rows

Definition at line 1190 of file prg_sp2_mod.F90.

◆ prg_sp2_submatrix_inplace()

subroutine, public prg_sp2_mod::prg_sp2_submatrix_inplace	(	type(bml_matrix_t), intent(inout)	rho_bml,
		real(dp), intent(in)	threshold,
		integer, dimension(:), intent(inout)	pp,
		integer, intent(inout)	icount,
		real(dp), dimension(:), intent(inout)	vv,
		real(dp), intent(in)	mineval,
		real(dp), intent(in)	maxeval,
		integer, intent(in)	core_size
	)

Definition at line 1259 of file prg_sp2_mod.F90.

Variable Documentation

◆ dp

integer, parameter prg_sp2_mod::dp = kind(1.0d0)

private

Definition at line 18 of file prg_sp2_mod.F90.

◆ dp1

integer, parameter prg_sp2_mod::dp1 = kind(1.0)