Subroutines for ALMO SCF. More...

Functions/Subroutines
subroutine, public	fill_matrix_with_ones (matrix)
	Fill all matrix blocks with 1.0_dp.

subroutine, public	almo_scf_ks_to_ks_xx (almo_scf_env)
	builds projected KS matrices for the overlapping domains also computes the DIIS error vector as a by-product

subroutine, public	almo_scf_ks_to_ks_blk (almo_scf_env)
	computes the projected KS from the total KS matrix also computes the DIIS error vector as a by-product

subroutine, public	almo_scf_ks_xx_to_tv_xx (almo_scf_env)
	ALMOs by diagonalizing the KS domain submatrices computes both the occupied and virtual orbitals.

subroutine, public	almo_scf_ks_blk_to_tv_blk (almo_scf_env)
	computes ALMOs by diagonalizing the projected blocked KS matrix uses the diagonalization code for blocks computes both the occupied and virtual orbitals

subroutine, public	pseudo_invert_diagonal_blk (matrix_in, matrix_out, nocc)
	inverts block-diagonal blocks of a dbcsr_matrix

subroutine, public	almo_scf_p_blk_to_t_blk (almo_scf_env, ionic)
	computes occupied ALMOs from the superimposed atomic density blocks

subroutine, public	almo_scf_t_rescaling (matrix_t, mo_energies, mu_of_domain, real_ne_of_domain, spin_kts, smear_e_temp, ndomains, nocc_of_domain)
	Apply an occupation-rescaling trick to ALMOs for smearing. Partially occupied orbitals are considered full and rescaled by SQRT(occupation_number) (this was designed to be used with smearing only)

subroutine, public	get_overlap (bra, ket, overlap, metric, retain_overlap_sparsity, eps_filter, smear)
	Computes the overlap matrix of MO orbitals.

subroutine, public	orthogonalize_mos (ket, overlap, metric, retain_locality, only_normalize, nocc_of_domain, eps_filter, order_lanczos, eps_lanczos, max_iter_lanczos, overlap_sqrti, smear)
	orthogonalize MOs

subroutine, public	almo_scf_t_to_proj (t, p, eps_filter, orthog_orbs, nocc_of_domain, s, sigma, sigma_inv, use_guess, smear, algorithm, para_env, blacs_env, eps_lanczos, max_iter_lanczos, inverse_accelerator, inv_eps_factor)
	computes the idempotent density matrix from MOs MOs can be either orthogonal or non-orthogonal

subroutine, public	apply_projector (psi_in, psi_out, psi_projector, metric, project_out, psi_projector_orthogonal, proj_in_template, eps_filter, sig_inv_projector, sig_inv_template)
	applies projector to the orbitals \|psi_out> = P \|psi_in> OR \|psi_out> = (1-P) \|psi_in>, where P = \|psi_proj> (<psi_proj\|psi_roj>)^{-1} <psi_proj\|

subroutine, public	generator_to_unitary (x, u, eps_filter)
	computes a unitary matrix from an arbitrary "generator" matrix U = ( 1 - X + tr(X) ) ( 1 + X - tr(X) )^(-1)

subroutine, public	apply_domain_operators (matrix_in, matrix_out, operator1, operator2, dpattern, map, node_of_domain, my_action, filter_eps, matrix_trimmer, use_trimmer)
	Parallel code for domain specific operations (my_action) 0. out = op1 * in.

subroutine, public	construct_domain_preconditioner (matrix_main, subm_s_inv, subm_s_inv_half, subm_s_half, subm_r_down, matrix_trimmer, dpattern, map, node_of_domain, preconditioner, bad_modes_projector_down, use_trimmer, eps_zero_eigenvalues, my_action, skip_inversion)
	Constructs preconditioners for each domain -1. projected preconditioner 0. simple preconditioner.

subroutine, public	construct_domain_s_sqrt (matrix_s, subm_s_sqrt, subm_s_sqrt_inv, dpattern, map, node_of_domain)
	Constructs S^(+1/2) and S^(-1/2) submatrices for each domain.

subroutine, public	construct_domain_s_inv (matrix_s, subm_s_inv, dpattern, map, node_of_domain)
	Constructs S_inv block for each domain.

subroutine, public	construct_domain_r_down (matrix_t, matrix_sigma_inv, matrix_s, subm_r_down, dpattern, map, node_of_domain, filter_eps)
	Constructs subblocks of the covariant-covariant projectors (i.e. DM without spin factor)

subroutine, public	distribute_domains (almo_scf_env)
	Load balancing of the submatrix computations.

subroutine, public	construct_test (matrix_no, dpattern, map, node_of_domain)
	Tests construction and release of domain submatrices.

subroutine, public	xalmo_initial_guess (m_guess, m_t_in, m_t0, m_quench_t, m_overlap, m_sigma_tmpl, nspins, xalmo_history, assume_t0_q0x, optimize_theta, envelope_amplitude, eps_filter, order_lanczos, eps_lanczos, max_iter_lanczos, nocc_of_domain)
	create the initial guess for XALMOs

Detailed Description

Subroutines for ALMO SCF.

History: 2011.06 created [Rustam Z Khaliullin] 2018.09 smearing support [Ruben Staub]

Author: Rustam Z Khaliullin

Function/Subroutine Documentation

◆ fill_matrix_with_ones()

subroutine, public almo_scf_methods::fill_matrix_with_ones ( type(dbcsr_type), intent(inout) matrix )

Fill all matrix blocks with 1.0_dp.

Parameters

matrix ...

History: 2019.09 created [Rustam Z Khaliullin]

Author: Rustam Z Khaliullin

Definition at line 96 of file almo_scf_methods.F.

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◆ almo_scf_ks_to_ks_xx()

subroutine, public almo_scf_methods::almo_scf_ks_to_ks_xx ( type(almo_scf_env_type), intent(inout) almo_scf_env )

builds projected KS matrices for the overlapping domains also computes the DIIS error vector as a by-product

Parameters

almo_scf_env ...

History: 2013.03 created [Rustam Z Khaliullin]

Author: Rustam Z Khaliullin

Definition at line 111 of file almo_scf_methods.F.

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◆ almo_scf_ks_to_ks_blk()

subroutine, public almo_scf_methods::almo_scf_ks_to_ks_blk ( type(almo_scf_env_type), intent(inout) almo_scf_env )

computes the projected KS from the total KS matrix also computes the DIIS error vector as a by-product

Parameters

almo_scf_env ...

History: 2011.06 created [Rustam Z Khaliullin]

Author: Rustam Z Khaliullin

Definition at line 456 of file almo_scf_methods.F.

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◆ almo_scf_ks_xx_to_tv_xx()

subroutine, public almo_scf_methods::almo_scf_ks_xx_to_tv_xx ( type(almo_scf_env_type), intent(inout) almo_scf_env )

ALMOs by diagonalizing the KS domain submatrices computes both the occupied and virtual orbitals.

Parameters

almo_scf_env ...

History: 2013.03 created [Rustam Z Khaliullin] 2018.09 smearing support [Ruben Staub]

Author: Rustam Z Khaliullin

Definition at line 741 of file almo_scf_methods.F.

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◆ almo_scf_ks_blk_to_tv_blk()

subroutine, public almo_scf_methods::almo_scf_ks_blk_to_tv_blk ( type(almo_scf_env_type), intent(inout) almo_scf_env )

computes ALMOs by diagonalizing the projected blocked KS matrix uses the diagonalization code for blocks computes both the occupied and virtual orbitals

Parameters

almo_scf_env ...

History: 2011.07 created [Rustam Z Khaliullin] 2018.09 smearing support [Ruben Staub]

Author: Rustam Z Khaliullin

Definition at line 886 of file almo_scf_methods.F.

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◆ pseudo_invert_diagonal_blk()

subroutine, public almo_scf_methods::pseudo_invert_diagonal_blk	(	type(dbcsr_type), intent(in)	matrix_in,
		type(dbcsr_type), intent(inout)	matrix_out,
		integer, dimension(:)	nocc
	)

inverts block-diagonal blocks of a dbcsr_matrix

Parameters

matrix_in	...
matrix_out	...
nocc	...

History: 2012.05 created [Rustam Z Khaliullin]

Author: Rustam Z Khaliullin

Definition at line 1073 of file almo_scf_methods.F.

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◆ almo_scf_p_blk_to_t_blk()

subroutine, public almo_scf_methods::almo_scf_p_blk_to_t_blk	(	type(almo_scf_env_type), intent(inout)	almo_scf_env,
		logical, intent(in)	ionic
	)

computes occupied ALMOs from the superimposed atomic density blocks

Parameters

almo_scf_env	...
ionic	...

History: 2011.06 created [Rustam Z Khaliullin]

Author: Rustam Z Khaliullin

Definition at line 1136 of file almo_scf_methods.F.

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◆ almo_scf_t_rescaling()

subroutine, public almo_scf_methods::almo_scf_t_rescaling	(	type(dbcsr_type), intent(inout)	matrix_t,
		real(kind=dp), dimension(:), intent(in)	mo_energies,
		real(kind=dp), dimension(:), intent(inout)	mu_of_domain,
		real(kind=dp), dimension(:), intent(inout)	real_ne_of_domain,
		real(kind=dp), intent(inout)	spin_kts,
		real(kind=dp), intent(in)	smear_e_temp,
		integer, intent(in)	ndomains,
		integer, dimension(:), intent(in)	nocc_of_domain
	)

Apply an occupation-rescaling trick to ALMOs for smearing. Partially occupied orbitals are considered full and rescaled by SQRT(occupation_number) (this was designed to be used with smearing only)

Parameters

matrix_t	...
mo_energies	...
mu_of_domain	...
real_ne_of_domain	...
spin_kTS	...
smear_e_temp	...
ndomains	...
nocc_of_domain	...

History: 2018.09 created [Ruben Staub]

Author: Ruben Staub

Definition at line 1284 of file almo_scf_methods.F.

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◆ get_overlap()

subroutine, public almo_scf_methods::get_overlap	(	type(dbcsr_type), intent(in)	bra,
		type(dbcsr_type), intent(in)	ket,
		type(dbcsr_type), intent(inout)	overlap,
		type(dbcsr_type), intent(in)	metric,
		logical, intent(in), optional	retain_overlap_sparsity,
		real(kind=dp)	eps_filter,
		logical, intent(in), optional	smear
	)

Computes the overlap matrix of MO orbitals.

Parameters

bra	...
ket	...
overlap	...
metric	...
retain_overlap_sparsity	...
eps_filter	...
smear	...

History: 2011.08 created [Rustam Z Khaliullin] 2018.09 smearing support [Ruben Staub]

Author: Rustam Z Khaliullin

Definition at line 1378 of file almo_scf_methods.F.

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◆ orthogonalize_mos()

subroutine, public almo_scf_methods::orthogonalize_mos	(	type(dbcsr_type), intent(inout)	ket,
		type(dbcsr_type), intent(inout)	overlap,
		type(dbcsr_type), intent(in)	metric,
		logical, intent(in)	retain_locality,
		logical, intent(in)	only_normalize,
		integer, dimension(:), intent(in)	nocc_of_domain,
		real(kind=dp)	eps_filter,
		integer, intent(in)	order_lanczos,
		real(kind=dp), intent(in)	eps_lanczos,
		integer, intent(in)	max_iter_lanczos,
		type(dbcsr_type), intent(inout), optional	overlap_sqrti,
		logical, intent(in), optional	smear
	)

orthogonalize MOs

Parameters

ket	...
overlap	...
metric	...
retain_locality	...
only_normalize	...
nocc_of_domain	...
eps_filter	...
order_lanczos	...
eps_lanczos	...
max_iter_lanczos	...
overlap_sqrti	...
smear	...

History: 2012.03 created [Rustam Z Khaliullin] 2018.09 smearing support [Ruben Staub]

Author: Rustam Z Khaliullin

Definition at line 1462 of file almo_scf_methods.F.

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◆ almo_scf_t_to_proj()

subroutine, public almo_scf_methods::almo_scf_t_to_proj	(	type(dbcsr_type), intent(in)	t,
		type(dbcsr_type), intent(inout)	p,
		real(kind=dp), intent(in)	eps_filter,
		logical, intent(in)	orthog_orbs,
		integer, dimension(:), intent(in), optional	nocc_of_domain,
		type(dbcsr_type), intent(in), optional	s,
		type(dbcsr_type), intent(inout), optional	sigma,
		type(dbcsr_type), intent(inout), optional	sigma_inv,
		logical, intent(in), optional	use_guess,
		logical, intent(in), optional	smear,
		integer, intent(in), optional	algorithm,
		type(mp_para_env_type), optional, pointer	para_env,
		type(cp_blacs_env_type), optional, pointer	blacs_env,
		real(kind=dp), intent(in), optional	eps_lanczos,
		integer, intent(in), optional	max_iter_lanczos,
		integer, intent(in), optional	inverse_accelerator,
		real(kind=dp), intent(in), optional	inv_eps_factor
	)

computes the idempotent density matrix from MOs MOs can be either orthogonal or non-orthogonal

Parameters

t	...
p	...
eps_filter	...
orthog_orbs	...
nocc_of_domain	...
s	...
sigma	...
sigma_inv	...
use_guess	...
smear	...
algorithm	to inver sigma: 0 - Hotelling (linear), 1 - Cholesky (cubic, low prefactor)
para_env	...
blacs_env	...
eps_lanczos	...
max_iter_lanczos	...
inverse_accelerator	...
inv_eps_factor	...

History: 2011.07 created [Rustam Z Khaliullin] 2018.09 smearing support [Ruben Staub]

Author: Rustam Z Khaliullin

Definition at line 1584 of file almo_scf_methods.F.

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◆ apply_projector()

subroutine, public almo_scf_methods::apply_projector	(	type(dbcsr_type), intent(in)	psi_in,
		type(dbcsr_type), intent(inout)	psi_out,
		type(dbcsr_type), intent(in)	psi_projector,
		type(dbcsr_type), intent(in)	metric,
		logical, intent(in)	project_out,
		logical, intent(in)	psi_projector_orthogonal,
		type(dbcsr_type), intent(in)	proj_in_template,
		real(kind=dp), intent(in)	eps_filter,
		type(dbcsr_type), intent(in), optional	sig_inv_projector,
		type(dbcsr_type), intent(in), optional	sig_inv_template
	)

applies projector to the orbitals |psi_out> = P |psi_in> OR |psi_out> = (1-P) |psi_in>, where P = |psi_proj> (<psi_proj|psi_roj>)^{-1} <psi_proj|

Parameters

psi_in	...
psi_out	...
psi_projector	...
metric	...
project_out	...
psi_projector_orthogonal	...
proj_in_template	...
eps_filter	...
sig_inv_projector	...
sig_inv_template	...

History: 2011.10 created [Rustam Z Khaliullin]

Author: Rustam Z Khaliullin

Definition at line 1790 of file almo_scf_methods.F.

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◆ generator_to_unitary()

subroutine, public almo_scf_methods::generator_to_unitary	(	type(dbcsr_type), intent(in)	x,
		type(dbcsr_type), intent(inout)	u,
		real(kind=dp), intent(in)	eps_filter
	)

computes a unitary matrix from an arbitrary "generator" matrix U = ( 1 - X + tr(X) ) ( 1 + X - tr(X) )^(-1)

Parameters

X	...
U	...
eps_filter	...

History: 2011.08 created [Rustam Z Khaliullin]

Author: Rustam Z Khaliullin

Definition at line 1948 of file almo_scf_methods.F.

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◆ apply_domain_operators()

subroutine, public almo_scf_methods::apply_domain_operators	(	type(dbcsr_type), intent(inout)	matrix_in,
		type(dbcsr_type), intent(inout)	matrix_out,
		type(domain_submatrix_type), dimension(:), intent(in)	operator1,
		type(domain_submatrix_type), dimension(:), intent(in), optional	operator2,
		type(dbcsr_type), intent(in)	dpattern,
		type(domain_map_type), intent(in)	map,
		integer, dimension(:), intent(in)	node_of_domain,
		integer, intent(in)	my_action,
		real(kind=dp)	filter_eps,
		type(dbcsr_type), intent(in), optional	matrix_trimmer,
		logical, intent(in), optional	use_trimmer
	)

Parallel code for domain specific operations (my_action) 0. out = op1 * in.

out = in - op2 * op1 * in

Parameters

matrix_in	...
matrix_out	...
operator1	...
operator2	...
dpattern	...
map	...
node_of_domain	...
my_action	...
filter_eps	...
matrix_trimmer	...
use_trimmer	...

History: 2013.01 created [Rustam Z. Khaliullin]

Author: Rustam Z. Khaliullin

Definition at line 2044 of file almo_scf_methods.F.

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◆ construct_domain_preconditioner()

subroutine, public almo_scf_methods::construct_domain_preconditioner	(	type(dbcsr_type), intent(inout)	matrix_main,
		type(domain_submatrix_type), dimension(:), intent(in), optional	subm_s_inv,
		type(domain_submatrix_type), dimension(:), intent(in), optional	subm_s_inv_half,
		type(domain_submatrix_type), dimension(:), intent(in), optional	subm_s_half,
		type(domain_submatrix_type), dimension(:), intent(in), optional	subm_r_down,
		type(dbcsr_type), intent(in), optional	matrix_trimmer,
		type(dbcsr_type), intent(in)	dpattern,
		type(domain_map_type), intent(in)	map,
		integer, dimension(:), intent(in)	node_of_domain,
		type(domain_submatrix_type), dimension(:), intent(inout)	preconditioner,
		type(domain_submatrix_type), dimension(:), intent(inout), optional	bad_modes_projector_down,
		logical, intent(in), optional	use_trimmer,
		real(kind=dp), intent(in), optional	eps_zero_eigenvalues,
		integer, intent(in)	my_action,
		logical, intent(in), optional	skip_inversion
	)

Constructs preconditioners for each domain -1. projected preconditioner 0. simple preconditioner.

Parameters

matrix_main	...
subm_s_inv	...
subm_s_inv_half	...
subm_s_half	...
subm_r_down	...
matrix_trimmer	...
dpattern	...
map	...
node_of_domain	...
preconditioner	...
bad_modes_projector_down	...
use_trimmer	...
eps_zero_eigenvalues	...
my_action	...
skip_inversion	...

History: 2013.01 created [Rustam Z. Khaliullin]

Author: Rustam Z. Khaliullin

Definition at line 2163 of file almo_scf_methods.F.

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◆ construct_domain_s_sqrt()

subroutine, public almo_scf_methods::construct_domain_s_sqrt	(	type(dbcsr_type), intent(inout)	matrix_s,
		type(domain_submatrix_type), dimension(:), intent(inout)	subm_s_sqrt,
		type(domain_submatrix_type), dimension(:), intent(inout)	subm_s_sqrt_inv,
		type(dbcsr_type), intent(in)	dpattern,
		type(domain_map_type), intent(in)	map,
		integer, dimension(:), intent(in)	node_of_domain
	)

Constructs S^(+1/2) and S^(-1/2) submatrices for each domain.

Parameters

matrix_s	...
subm_s_sqrt	...
subm_s_sqrt_inv	...
dpattern	...
map	...
node_of_domain	...

History: 2013.03 created [Rustam Z. Khaliullin]

Author: Rustam Z. Khaliullin

Definition at line 2410 of file almo_scf_methods.F.

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◆ construct_domain_s_inv()

subroutine, public almo_scf_methods::construct_domain_s_inv	(	type(dbcsr_type), intent(inout)	matrix_s,
		type(domain_submatrix_type), dimension(:), intent(inout)	subm_s_inv,
		type(dbcsr_type), intent(in)	dpattern,
		type(domain_map_type), intent(in)	map,
		integer, dimension(:), intent(in)	node_of_domain
	)

Constructs S_inv block for each domain.

Parameters

matrix_s	...
subm_s_inv	...
dpattern	...
map	...
node_of_domain	...

History: 2013.02 created [Rustam Z. Khaliullin]

Author: Rustam Z. Khaliullin

Definition at line 2483 of file almo_scf_methods.F.

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◆ construct_domain_r_down()

subroutine, public almo_scf_methods::construct_domain_r_down	(	type(dbcsr_type), intent(in)	matrix_t,
		type(dbcsr_type), intent(in)	matrix_sigma_inv,
		type(dbcsr_type), intent(in)	matrix_s,
		type(domain_submatrix_type), dimension(:), intent(inout)	subm_r_down,
		type(dbcsr_type), intent(in)	dpattern,
		type(domain_map_type), intent(in)	map,
		integer, dimension(:), intent(in)	node_of_domain,
		real(kind=dp)	filter_eps
	)

Constructs subblocks of the covariant-covariant projectors (i.e. DM without spin factor)

Parameters

matrix_t	...
matrix_sigma_inv	...
matrix_s	...
subm_r_down	...
dpattern	...
map	...
node_of_domain	...
filter_eps	...

History: 2013.02 created [Rustam Z. Khaliullin]

Author: Rustam Z. Khaliullin

Definition at line 2553 of file almo_scf_methods.F.

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◆ distribute_domains()

subroutine, public almo_scf_methods::distribute_domains ( type(almo_scf_env_type), intent(inout) almo_scf_env )

Load balancing of the submatrix computations.

Parameters

almo_scf_env ...

History: 2013.02 created [Rustam Z. Khaliullin]

Author: Rustam Z. Khaliullin

Definition at line 3092 of file almo_scf_methods.F.

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◆ construct_test()

subroutine, public almo_scf_methods::construct_test	(	type(dbcsr_type), intent(inout)	matrix_no,
		type(dbcsr_type), intent(inout)	dpattern,
		type(domain_map_type), intent(in)	map,
		integer, dimension(:), intent(in)	node_of_domain
	)

Tests construction and release of domain submatrices.

Parameters

matrix_no	...
dpattern	...
map	...
node_of_domain	...

History: 2013.01 created [Rustam Z. Khaliullin]

Author: Rustam Z. Khaliullin

Definition at line 3147 of file almo_scf_methods.F.

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◆ xalmo_initial_guess()

subroutine, public almo_scf_methods::xalmo_initial_guess	(	type(dbcsr_type), dimension(:), intent(inout)	m_guess,
		type(dbcsr_type), dimension(:), intent(in)	m_t_in,
		type(dbcsr_type), dimension(:), intent(in)	m_t0,
		type(dbcsr_type), dimension(:), intent(in)	m_quench_t,
		type(dbcsr_type), intent(in)	m_overlap,
		type(dbcsr_type), dimension(:), intent(in)	m_sigma_tmpl,
		integer, intent(in)	nspins,
		type(almo_scf_history_type), intent(in)	xalmo_history,
		logical, intent(in)	assume_t0_q0x,
		logical, intent(in)	optimize_theta,
		real(kind=dp), intent(in)	envelope_amplitude,
		real(kind=dp), intent(in)	eps_filter,
		integer, intent(in)	order_lanczos,
		real(kind=dp), intent(in)	eps_lanczos,
		integer, intent(in)	max_iter_lanczos,
		integer, dimension(:, :), intent(in)	nocc_of_domain
	)

create the initial guess for XALMOs

Parameters

m_guess	...
m_t_in	...
m_t0	...
m_quench_t	...
m_overlap	...
m_sigma_tmpl	...
nspins	...
xalmo_history	...
assume_t0_q0x	...
optimize_theta	...
envelope_amplitude	...
eps_filter	...
order_lanczos	...
eps_lanczos	...
max_iter_lanczos	...
nocc_of_domain	...

History: 2016.11 created [Rustam Z Khaliullin]

Author: Rustam Z Khaliullin

Definition at line 3214 of file almo_scf_methods.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ fill_matrix_with_ones()

◆ almo_scf_ks_to_ks_xx()

◆ almo_scf_ks_to_ks_blk()

◆ almo_scf_ks_xx_to_tv_xx()

◆ almo_scf_ks_blk_to_tv_blk()

◆ pseudo_invert_diagonal_blk()

◆ almo_scf_p_blk_to_t_blk()

◆ almo_scf_t_rescaling()

◆ get_overlap()

◆ orthogonalize_mos()

◆ almo_scf_t_to_proj()

◆ apply_projector()

◆ generator_to_unitary()

◆ apply_domain_operators()

◆ construct_domain_preconditioner()

◆ construct_domain_s_sqrt()

◆ construct_domain_s_inv()

◆ construct_domain_r_down()

◆ distribute_domains()

◆ construct_test()

◆ xalmo_initial_guess()