Utility subroutines for mixed CDFT calculations. More...

Functions/Subroutines
subroutine, public	mixed_cdft_parse_settings (force_env, mixed_env, mixed_cdft, settings, natom)
	Parse settings for mixed cdft calculation and check their consistency.

subroutine, public	mixed_cdft_transfer_settings (force_env, mixed_cdft, settings)
	Transfer settings to mixed_cdft.

subroutine, public	mixed_cdft_init_structures (force_env, force_env_qs, mixed_env, mixed_cdft, settings)
	Initialize all the structures needed for a mixed CDFT calculation.

subroutine, public	mixed_cdft_redistribute_arrays (force_env)
	Redistribute arrays needed for an ET coupling calculation from individual CDFT states to the mixed CDFT env, that is, move the arrays to the correct blacs context. For parallel simulations, the array processor distributions also change from N to 2N processors.

subroutine, public	mixed_cdft_print_couplings (force_env)
	Routine to print out the electronic coupling(s) between CDFT states.

subroutine, public	mixed_cdft_release_work (force_env)
	Release storage reserved for mixed CDFT matrices.

subroutine, public	map_permutation_to_states (n, ipermutation, i, j)
	Given the size of a symmetric matrix and a permutation index, returns indices (i, j) of the off-diagonal element that corresponds to the permutation index. Assumes that the permutation index was computed by going through the upper triangular part of the input matrix row-by-row.

subroutine, public	hfun_zero (fun, th, just_zero, bounds, work)
	Determine confinement bounds along confinement dir (hardcoded to be z) and determine the number of nonzero entries Optionally zero entries below a given threshold.

subroutine, public	mixed_cdft_read_block_diag (force_env, blocks, ignore_excited, nrecursion)
	Read input section related to block diagonalization of the mixed CDFT Hamiltonian matrix.

subroutine, public	mixed_cdft_get_blocks (mixed_cdft, blocks, h_block, s_block)
	Assembles the matrix blocks from the mixed CDFT Hamiltonian.

subroutine, public	mixed_cdft_diagonalize_blocks (blocks, h_block, s_block, eigenvalues)
	Diagonalizes each of the matrix blocks.

subroutine, public	mixed_cdft_assemble_block_diag (mixed_cdft, blocks, h_block, eigenvalues, n, iounit)
	Assembles the new block diagonalized mixed CDFT Hamiltonian and overlap matrices.

Detailed Description

Utility subroutines for mixed CDFT calculations.

History: separated from mixed_cdft_methods [01.2017]

Author: Nico Holmberg [01.2017]

Function/Subroutine Documentation

◆ mixed_cdft_parse_settings()

subroutine, public mixed_cdft_utils::mixed_cdft_parse_settings	(	type(force_env_type), pointer	force_env,
		type(mixed_environment_type), pointer	mixed_env,
		type(mixed_cdft_type), pointer	mixed_cdft,
		type(mixed_cdft_settings_type)	settings,
		integer	natom
	)

Parse settings for mixed cdft calculation and check their consistency.

Parameters

force_env	the force_env that holds the CDFT mixed_env
mixed_env	the mixed_env that holds the CDFT states
mixed_cdft	control section for mixed CDFT
settings	container for settings related to the mixed CDFT calculation
natom	the total number of atoms

History: 01.2017 created [Nico Holmberg]

Definition at line 138 of file mixed_cdft_utils.F.

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◆ mixed_cdft_transfer_settings()

subroutine, public mixed_cdft_utils::mixed_cdft_transfer_settings	(	type(force_env_type), pointer	force_env,
		type(mixed_cdft_type), pointer	mixed_cdft,
		type(mixed_cdft_settings_type)	settings
	)

Transfer settings to mixed_cdft.

Parameters

force_env	the force_env that holds the CDFT states
mixed_cdft	the control section for mixed CDFT calculations
settings	container for settings related to the mixed CDFT calculation

History: 01.2017 created [Nico Holmberg]

Definition at line 532 of file mixed_cdft_utils.F.

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◆ mixed_cdft_init_structures()

subroutine, public mixed_cdft_utils::mixed_cdft_init_structures	(	type(force_env_type), pointer	force_env,
		type(force_env_type), pointer	force_env_qs,
		type(mixed_environment_type), pointer	mixed_env,
		type(mixed_cdft_type), pointer	mixed_cdft,
		type(mixed_cdft_settings_type)	settings
	)

Initialize all the structures needed for a mixed CDFT calculation.

Parameters

force_env	the force_env that holds the CDFT mixed_env
force_env_qs	the force_env that holds the qs_env, which is CDFT state specific
mixed_env	the mixed_env that holds the CDFT states
mixed_cdft	the control section for mixed CDFT calculations
settings	container for settings related to the mixed CDFT calculation

History: 01.2017 created [Nico Holmberg]

Definition at line 630 of file mixed_cdft_utils.F.

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◆ mixed_cdft_redistribute_arrays()

subroutine, public mixed_cdft_utils::mixed_cdft_redistribute_arrays ( type(force_env_type), pointer force_env )

Redistribute arrays needed for an ET coupling calculation from individual CDFT states to the mixed CDFT env, that is, move the arrays to the correct blacs context. For parallel simulations, the array processor distributions also change from N to 2N processors.

Parameters

force_env the force_env that holds the CDFT states

History: 01.2017 created [Nico Holmberg]

Definition at line 1038 of file mixed_cdft_utils.F.

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◆ mixed_cdft_print_couplings()

subroutine, public mixed_cdft_utils::mixed_cdft_print_couplings ( type(force_env_type), pointer force_env )

Routine to print out the electronic coupling(s) between CDFT states.

Parameters

force_env the force_env that holds the CDFT states

History: 11.17 created [Nico Holmberg]

Definition at line 1341 of file mixed_cdft_utils.F.

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◆ mixed_cdft_release_work()

subroutine, public mixed_cdft_utils::mixed_cdft_release_work ( type(force_env_type), pointer force_env )

Release storage reserved for mixed CDFT matrices.

Parameters

force_env the force_env that holds the CDFT states

History: 11.17 created [Nico Holmberg]

Definition at line 1460 of file mixed_cdft_utils.F.

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◆ map_permutation_to_states()

subroutine, public mixed_cdft_utils::map_permutation_to_states	(	integer, intent(in)	n,
		integer, intent(in)	ipermutation,
		integer, intent(out)	i,
		integer, intent(out)	j
	)

Given the size of a symmetric matrix and a permutation index, returns indices (i, j) of the off-diagonal element that corresponds to the permutation index. Assumes that the permutation index was computed by going through the upper triangular part of the input matrix row-by-row.

Parameters

n	the size of the symmetric matrix
ipermutation	the permutation index
i	the row index corresponding to ipermutation
j	the column index corresponding to ipermutation

Definition at line 1483 of file mixed_cdft_utils.F.

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◆ hfun_zero()

subroutine, public mixed_cdft_utils::hfun_zero	(	real(kind=dp), dimension(:, :, :), intent(inout)	fun,
		real(kind=dp), intent(in)	th,
		logical	just_zero,
		integer, dimension(2), optional	bounds,
		integer, optional	work
	)

Determine confinement bounds along confinement dir (hardcoded to be z) and determine the number of nonzero entries Optionally zero entries below a given threshold.

Parameters

fun	input 3D potential (real space)
th	threshold for screening values
just_zero	determines if fun should only be zeroed without returning bounds/work
bounds	the confinement bounds: fun is nonzero only between these values along 3rd dimension
work	an estimate of the total number of grid points where fun is nonzero

Definition at line 1516 of file mixed_cdft_utils.F.

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◆ mixed_cdft_read_block_diag()

subroutine, public mixed_cdft_utils::mixed_cdft_read_block_diag	(	type(force_env_type), pointer	force_env,
		type(cp_1d_i_p_type), dimension(:), intent(out), allocatable	blocks,
		logical, intent(out)	ignore_excited,
		integer, intent(out)	nrecursion
	)

Read input section related to block diagonalization of the mixed CDFT Hamiltonian matrix.

Parameters

force_env	the force_env that holds the CDFT states
blocks	list of CDFT states defining the matrix blocks
ignore_excited	flag that determines if excited states resulting from the block diagonalization process should be ignored
nrecursion	integer that determines how many steps of recursive block diagonalization is performed (1 if disabled)

History: 01.18 created [Nico Holmberg]

Definition at line 1586 of file mixed_cdft_utils.F.

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◆ mixed_cdft_get_blocks()

subroutine, public mixed_cdft_utils::mixed_cdft_get_blocks	(	type(mixed_cdft_type), pointer	mixed_cdft,
		type(cp_1d_i_p_type), dimension(:), allocatable	blocks,
		type(cp_2d_r_p_type), dimension(:), intent(out), allocatable	h_block,
		type(cp_2d_r_p_type), dimension(:), intent(out), allocatable	s_block
	)

Assembles the matrix blocks from the mixed CDFT Hamiltonian.

Parameters

mixed_cdft	the env that holds the CDFT states
blocks	list of CDFT states defining the matrix blocks
H_block	list of Hamiltonian matrix blocks
S_block	list of overlap matrix blocks

History: 01.18 created [Nico Holmberg]

Definition at line 1678 of file mixed_cdft_utils.F.

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◆ mixed_cdft_diagonalize_blocks()

subroutine, public mixed_cdft_utils::mixed_cdft_diagonalize_blocks	(	type(cp_1d_i_p_type), dimension(:), allocatable	blocks,
		type(cp_2d_r_p_type), dimension(:), allocatable	h_block,
		type(cp_2d_r_p_type), dimension(:), allocatable	s_block,
		type(cp_1d_r_p_type), dimension(:), intent(out), allocatable	eigenvalues
	)

Diagonalizes each of the matrix blocks.

Parameters

blocks	list of CDFT states defining the matrix blocks
H_block	list of Hamiltonian matrix blocks
S_block	list of overlap matrix blocks
eigenvalues	list of eigenvalues for each block

History: 01.18 created [Nico Holmberg]

Definition at line 1725 of file mixed_cdft_utils.F.

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◆ mixed_cdft_assemble_block_diag()

subroutine, public mixed_cdft_utils::mixed_cdft_assemble_block_diag	(	type(mixed_cdft_type), pointer	mixed_cdft,
		type(cp_1d_i_p_type), dimension(:), allocatable	blocks,
		type(cp_2d_r_p_type), dimension(:), allocatable	h_block,
		type(cp_1d_r_p_type), dimension(:), allocatable	eigenvalues,
		integer	n,
		integer	iounit
	)

Assembles the new block diagonalized mixed CDFT Hamiltonian and overlap matrices.

Parameters

mixed_cdft	the env that holds the CDFT states
blocks	list of CDFT states defining the matrix blocks
H_block	list of Hamiltonian matrix blocks
eigenvalues	list of eigenvalues for each block
n	size of the new Hamiltonian and overlap matrices
iounit	the output unit

History: 01.18 created [Nico Holmberg]

Definition at line 1785 of file mixed_cdft_utils.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ mixed_cdft_parse_settings()

◆ mixed_cdft_transfer_settings()

◆ mixed_cdft_init_structures()

◆ mixed_cdft_redistribute_arrays()

◆ mixed_cdft_print_couplings()

◆ mixed_cdft_release_work()

◆ map_permutation_to_states()

◆ hfun_zero()

◆ mixed_cdft_read_block_diag()

◆ mixed_cdft_get_blocks()

◆ mixed_cdft_diagonalize_blocks()

◆ mixed_cdft_assemble_block_diag()