qs_ot_kp Module Reference

Complex k-point orbital transformations, response kernels and local batch execution. Shared real/spectral operations are provided by qs_ot. More...

Functions/Subroutines
real(kind=dp) function, public	qs_ot_antihermitian_spectral_norm (rotation_generator)
	spectral norm of a dense anti-Hermitian rotation generator
pure real(kind=dp) function, public	qs_ot_fixed_n_response_mu_shift (weighted_energy_response, local_curvature_sum, fixed_n_curvature_sum)
	chemical-potential response for one fixed-electron-number group
pure subroutine, public	qs_ot_fixed_n_energy_gradient (rayleigh_energy, energy_coordinate, response_weight, fixed_n_weight_sum, fixed_n_weighted_residual, gradient)
	fixed-N Mermin gradient in auxiliary-energy coordinates
subroutine, public	qs_ot_fixed_n_multigroup_schur_block (rotation_hessian, rayleigh_response, response_weight, response_group, rotation_gradient, energy_gradient, schur_block, coupling_matrix, schur_rhs)
	eliminate spin-resolved auxiliary energies while retaining every fixed-N constraint
subroutine, public	qs_ot_symmetric_abs_solve (matrix, rhs, solution, valid, relative_floor)
	apply a positive spectral inverse of a real symmetric response matrix
subroutine, public	qs_ot_projected_response_update (reference_hessian, response_correction, coefficients, valid, projected_gradient, relative_floor)
	update a baseline response direction in a small positive physical-response subspace
subroutine, public	qs_ot_density_secant_projected_hessian (density_norm_sq, response_work, density_overlap, response_overlap, correction, valid, secant_mode, secant_position)
	form a projected self-adjoint Hxc response from distributed density-space overlaps
subroutine, public	qs_ot_density_tangent (rotation_generator, occupation, kpoint_weight, rotation_step, weighted_occupation_step, density_tangent, difference_step)
	finite-chart density tangent for coupled complex rotations and fixed-N occupations
subroutine, public	qs_ot_density_secant_orbital_overlaps (overlap_start_current, occupation_start, occupation_current, hamiltonian_step_start, hamiltonian_step_current, density_modes, kpoint_weight, density_norm_sq, response_work, density_overlap, response_overlap, valid)
	project a physical density/Hamiltonian secant between moving orbital subspaces
subroutine, public	qs_ot_finite_rotation_response (chc, rotation_generator, occupation, kpoint_weight, rotation_gradient, rotation_hessian, rayleigh_response, difference_step)
	finite complex REF rotation Hessian and Rayleigh-energy response
pure complex(kind=dp) function, public	qs_ot_complex_exp_frechet_kernel (e1, e2)
	Frechet divided-difference kernel for exp(-i*evals).
subroutine, public	qs_ot_apply_complex_frechet_dbcsr (evals, inner_deriv_re, inner_deriv_im, outer_deriv_re, outer_deriv_im, adjoint)
	apply the complex exponential Frechet kernel to sparse DBCSR Re/Im matrices
subroutine, public	qs_ot_get_orbitals_ref_complex (matrix_c, matrix_c_im, matrix_s, matrix_s_im, qs_ot_env, qs_ot_env1)
	update complex REF k-point orbitals and their S(k)C(k) images
subroutine, public	qs_ot_get_derivative_ref_complex (matrix_hc, matrix_hc_im, qs_ot_env, matrix_hc_rotation, matrix_hc_rotation_im)
	complex k-point REF derivative dE/dX from H(k)C(k), S(k)C(k), and C(k)
subroutine, public	qs_ot_generate_rotation_complex (qs_ot_env)
	computes U=exp(A) for the complex anti-Hermitian generator A=rot_mat_x+i*rot_mat_x_im
subroutine, public	qs_ot_rot_mat_derivative_complex (qs_ot_env)
	pull the complex dE/dU covector back to the anti-Hermitian generator using the adjoint Frechet derivative of exp
subroutine, public	qs_ot_get_p_complex (matrix_x, matrix_x_im, matrix_sx, matrix_sx_im, qs_ot_env, zero_coordinates)
	compute P=X^H*S*X and the STRICT matrix functions for a complex K-point channel
subroutine, public	qs_ot_get_orbitals_complex (matrix_c, matrix_c_im, matrix_s, matrix_s_im, qs_ot_env)
	update complex K-point orbitals with the finite STRICT transformation
subroutine, public	qs_ot_project_gradient (qs_ot_env, matrix_gx, matrix_gx_im, use_preconditioner)
	Project a complex STRICT gradient; real minimizer fallbacks use the shared real projection.
subroutine, public	qs_ot_prepare_complex_tangent_metric (qs_ot_env, preconditioner_rejected, use_preconditioner)
	Prepare the inverse metric used to project a complex STRICT gradient. An unusable preconditioner is detached before any minimizer history is updated.
subroutine, public	qs_ot_prepare_complex_tangent_metric_batch (qs_ot_env)
	Prepare uncached single-rank STRICT metrics in bounded OpenMP batches. Leave unsuccessful channels to the scalar path so preconditioner rejection and history invalidation retain their existing order. Workers use only private dense storage.
subroutine, public	qs_ot_get_derivative_complex (matrix_hc, matrix_hc_im, qs_ot_env, matrix_hc_rotation, matrix_hc_rotation_im)
	finite complex STRICT derivative, projected onto C0^H*S*X=0
subroutine, public	qs_ot_get_orbitals_local_batch (qs_ot_env, matrix_s, matrix_c, handled, initialize)
	Rebuild single-rank STRICT/IRAC orbitals in bounded batches using cached overlaps. DBCSR packing and writeback are outside OpenMP; workers only use dense data and private scratch.
subroutine, public	qs_ot_get_derivative_local_batch (qs_ot_env, matrix_hc, matrix_hc_im, handled, matrix_hc_physical, matrix_hc_physical_im)
	Evaluate independent, single-rank STRICT/IRAC gradients in bounded OpenMP batches. DBCSR packing, filtering and metric preparation stay outside the worker region.

Detailed Description

Complex k-point orbital transformations, response kernels and local batch execution. Shared real/spectral operations are provided by qs_ot.

Function/Subroutine Documentation

qs_ot_antihermitian_spectral_norm()

real(kind=dp) function, public qs_ot_kp::qs_ot_antihermitian_spectral_norm

(

complex(kind=dp), dimension(:, :), intent(in)

rotation_generator

)

spectral norm of a dense anti-Hermitian rotation generator

Parameters

rotation_generator

anti-Hermitian generator

Returns

largest absolute eigenvalue of i times the generator

Definition at line 111 of file qs_ot_kp.F.

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qs_ot_fixed_n_response_mu_shift()

pure real(kind=dp) function, public qs_ot_kp::qs_ot_fixed_n_response_mu_shift	(	real(kind=dp), intent(in)	weighted_energy_response,
		real(kind=dp), intent(in)	local_curvature_sum,
		real(kind=dp), intent(in)	fixed_n_curvature_sum )

chemical-potential response for one fixed-electron-number group

Parameters

weighted_energy_response	sum_i chi_i de_i over the perturbed local channels
local_curvature_sum	local sum_i chi_i, used as a serial fallback
fixed_n_curvature_sum	global sum_i chi_i for the complete fixed-N group

Returns

first-order chemical-potential shift

Definition at line 138 of file qs_ot_kp.F.

qs_ot_fixed_n_energy_gradient()

pure subroutine, public qs_ot_kp::qs_ot_fixed_n_energy_gradient	(	real(kind=dp), dimension(:), intent(in)	rayleigh_energy,
		real(kind=dp), dimension(:), intent(in)	energy_coordinate,
		real(kind=dp), dimension(:), intent(in)	response_weight,
		real(kind=dp), intent(in)	fixed_n_weight_sum,
		real(kind=dp), intent(in)	fixed_n_weighted_residual,
		real(kind=dp), dimension(:), intent(out)	gradient )

fixed-N Mermin gradient in auxiliary-energy coordinates

Parameters

rayleigh_energy	diagonal expectation values of the current Hamiltonian
energy_coordinate	auxiliary band energies controlling the occupations
response_weight	signed weighted occupation responses chi_i
fixed_n_weight_sum	global sum_i chi_i for the fixed-N group
fixed_n_weighted_residual	global sum_i chi_i (h_i-e_i)
gradient	projected fixed-N gradient

Definition at line 163 of file qs_ot_kp.F.

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qs_ot_fixed_n_multigroup_schur_block()

subroutine, public qs_ot_kp::qs_ot_fixed_n_multigroup_schur_block	(	real(kind=dp), dimension(:, :), intent(in)	rotation_hessian,
		real(kind=dp), dimension(:, :), intent(in)	rayleigh_response,
		real(kind=dp), dimension(:), intent(in)	response_weight,
		integer, dimension(:), intent(in)	response_group,
		real(kind=dp), dimension(:), intent(in)	rotation_gradient,
		real(kind=dp), dimension(:), intent(in)	energy_gradient,
		real(kind=dp), dimension(:, :), intent(out)	schur_block,
		real(kind=dp), dimension(:, :), intent(out)	coupling_matrix,
		real(kind=dp), dimension(:), intent(out)	schur_rhs )

eliminate spin-resolved auxiliary energies while retaining every fixed-N constraint

  Each energy variable belongs to one particle-number group. The diagonal occupation
  response is eliminated locally, while one coupling column per group is retained for the
  subsequent global chemical-potential projection. A single group reduces exactly to
  the single-group Schur complement A - R^T (D - chi chi^T/sum(chi)) R.

Parameters

rotation_hessian	finite orbital-rotation Hessian
rayleigh_response	derivative of all spin-resolved Rayleigh energies
response_weight	positive occupation-response weights
response_group	fixed-N group of every energy variable
rotation_gradient	orbital-rotation gradient
energy_gradient	auxiliary-energy gradient
schur_block	energy-eliminated rotation block
coupling_matrix	retained chemical-potential coupling columns
schur_rhs	energy-eliminated rotation right-hand side

Definition at line 200 of file qs_ot_kp.F.

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qs_ot_symmetric_abs_solve()

subroutine, public qs_ot_kp::qs_ot_symmetric_abs_solve	(	real(kind=dp), dimension(:, :), intent(in)	matrix,
		real(kind=dp), dimension(:, :), intent(in)	rhs,
		real(kind=dp), dimension(:, :), intent(out)	solution,
		logical, intent(out)	valid,
		real(kind=dp), intent(in), optional	relative_floor )

apply a positive spectral inverse of a real symmetric response matrix

  The magnitude of every resolved eigenmode is retained, including modes with negative
  physical curvature. Replacing lambda by abs(lambda) gives a descent metric without the
  loss of response information caused by discarding the negative subspace. Unresolved
  null modes are projected out instead of being amplified by an artificial eigenvalue floor.

Parameters

matrix	real symmetric response matrix
rhs	one or more right-hand sides
solution	spectral-absolute inverse applied to rhs
valid	whether finite input and output were obtained
relative_floor	optional relative eigenvalue floor

Definition at line 256 of file qs_ot_kp.F.

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qs_ot_projected_response_update()

subroutine, public qs_ot_kp::qs_ot_projected_response_update	(	real(kind=dp), dimension(:, :), intent(in)	reference_hessian,
		real(kind=dp), dimension(:, :), intent(in)	response_correction,
		real(kind=dp), dimension(:), intent(out)	coefficients,
		logical, intent(out)	valid,
		real(kind=dp), dimension(:), intent(in), optional	projected_gradient,
		real(kind=dp), intent(in), optional	relative_floor )

update a baseline response direction in a small positive physical-response subspace

  The first basis mode is the baseline response direction. With B0 the projected frozen-H
  Hessian and K the accepted physical correction, this routine solves

    (B0 + K) c = g_Q.

  The optional projected physical gradient supplies g_Q. Without it, g_Q=B0*e1, so c=e1
  exactly when K=0. An indefinite or unresolved total projected Hessian is rejected instead
  of turning its negative modes into an unrelated active direction.

Parameters

reference_hessian	projected frozen-H Hessian B0
response_correction	projected physical response K
coefficients	response coefficients c in the supplied basis
valid	whether a finite, positive, sufficiently resolved solve was obtained
projected_gradient	optional physical gradient projected onto the supplied basis
relative_floor	optional relative positive-eigenvalue floor

Definition at line 320 of file qs_ot_kp.F.

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qs_ot_density_secant_projected_hessian()

subroutine, public qs_ot_kp::qs_ot_density_secant_projected_hessian	(	real(kind=dp), intent(in)	density_norm_sq,
		real(kind=dp), intent(in)	response_work,
		real(kind=dp), dimension(:), intent(in)	density_overlap,
		real(kind=dp), dimension(:), intent(in)	response_overlap,
		real(kind=dp), dimension(:, :), intent(out)	correction,
		logical, intent(out)	valid,
		integer, intent(in), optional	secant_mode,
		real(kind=dp), intent(in), optional	secant_position )

form a projected self-adjoint Hxc response from distributed density-space overlaps

Parameters

density_norm_sq	<S,S>
response_work	<S,Y>
density_overlap	<S,B_r>
response_overlap	<Y,B_r>
correction	projected symmetric Hxc response <B_q,K*B_r>
valid	whether finite nonzero secant data were available
secant_mode	optional mode representing the accepted full density secant divided by its line-search position
secant_position	signed line-search position of the accepted full density secant

Definition at line 396 of file qs_ot_kp.F.

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qs_ot_density_tangent()

subroutine, public qs_ot_kp::qs_ot_density_tangent	(	complex(kind=dp), dimension(:, :), intent(in)	rotation_generator,
		real(kind=dp), dimension(:), intent(in)	occupation,
		real(kind=dp), intent(in)	kpoint_weight,
		real(kind=dp), dimension(:), intent(in)	rotation_step,
		real(kind=dp), dimension(:), intent(in)	weighted_occupation_step,
		complex(kind=dp), dimension(:, :), intent(out)	density_tangent,
		real(kind=dp), intent(in), optional	difference_step )

finite-chart density tangent for coupled complex rotations and fixed-N occupations

  The rotation contribution differentiates

    exp(X) diag(w_k f) exp(X)^H

  along an anti-Hermitian packed direction.  The supplied weighted occupation response is
  added in the same chart, and the result is returned in the current physical orbital basis.

Parameters

rotation_generator	current anti-Hermitian REF generator X
occupation	current occupations f
kpoint_weight	irreducible K-point weight w_k
rotation_step	interleaved real/imaginary anti-Hermitian direction
weighted_occupation_step	derivative of w_k*f, including the fixed-N mu response
density_tangent	Hermitian tangent in the current physical orbital basis
difference_step	optional finite-chart central-difference step

Definition at line 472 of file qs_ot_kp.F.

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qs_ot_density_secant_orbital_overlaps()

subroutine, public qs_ot_kp::qs_ot_density_secant_orbital_overlaps	(	complex(kind=dp), dimension(:, :), intent(in)	overlap_start_current,
		real(kind=dp), dimension(:), intent(in)	occupation_start,
		real(kind=dp), dimension(:), intent(in)	occupation_current,
		complex(kind=dp), dimension(:, :), intent(in)	hamiltonian_step_start,
		complex(kind=dp), dimension(:, :), intent(in)	hamiltonian_step_current,
		complex(kind=dp), dimension(:, :, :), intent(in)	density_modes,
		real(kind=dp), intent(in)	kpoint_weight,
		real(kind=dp), intent(out)	density_norm_sq,
		real(kind=dp), intent(out)	response_work,
		real(kind=dp), dimension(:), intent(out)	density_overlap,
		real(kind=dp), dimension(:), intent(out)	response_overlap,
		logical, intent(out)	valid )

project a physical density/Hamiltonian secant between moving orbital subspaces

  For separately S-orthonormal endpoint orbitals C0 and C1, O=C0^H*S*C1 retains the
  component of the accepted density step that leaves the old subspace.  Density modes are
  represented in the current C1 basis and already contain the irreducible K-point weight.

Parameters

overlap_start_current	cross overlap O
occupation_start	occupations at the accepted start
occupation_current	occupations at the accepted endpoint
hamiltonian_step_start	C0^H*(H1-H0)*C0
hamiltonian_step_current	C1^H*(H1-H0)*C1
density_modes	current-orbital density tangents
kpoint_weight	irreducible K-point weight
density_norm_sq	contribution to <Delta P,Delta P>
response_work	contribution to <Delta P,Delta H>
density_overlap	contributions <Delta P,B_r>
response_overlap	contributions <Delta H,B_r>
valid	whether a finite nonzero secant was available

Definition at line 571 of file qs_ot_kp.F.

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qs_ot_finite_rotation_response()

subroutine, public qs_ot_kp::qs_ot_finite_rotation_response	(	complex(kind=dp), dimension(:, :), intent(in)	chc,
		complex(kind=dp), dimension(:, :), intent(in)	rotation_generator,
		real(kind=dp), dimension(:), intent(in)	occupation,
		real(kind=dp), intent(in)	kpoint_weight,
		real(kind=dp), dimension(:), intent(out)	rotation_gradient,
		real(kind=dp), dimension(:, :), intent(out)	rotation_hessian,
		real(kind=dp), dimension(:, :), intent(out)	rayleigh_response,
		real(kind=dp), intent(in), optional	difference_step )

finite complex REF rotation Hessian and Rayleigh-energy response

  The current projected Hamiltonian is pulled back through the finite rotation and then
  differentiated in the independent real-antisymmetric and imaginary-symmetric pair
  coordinates. This keeps the response consistent with the exponential chart used by REF
  OT instead of replacing it by an infinitesimal commutator away from the chart origin.

Parameters

chc	current projected Hermitian Hamiltonian U^H H_ref U
rotation_generator	current anti-Hermitian REF generator
occupation	fixed occupations attached to the rotated columns
kpoint_weight	irreducible-k-point weight
rotation_gradient	gradient in interleaved real/imaginary pair coordinates
rotation_hessian	derivative of rotation_gradient in the same coordinates
rayleigh_response	derivative of diag(U^H H_ref U) with respect to the pair coordinates
difference_step	optional central finite-difference step for the Hessian action

Definition at line 677 of file qs_ot_kp.F.

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qs_ot_complex_exp_frechet_kernel()

pure complex(kind=dp) function, public qs_ot_kp::qs_ot_complex_exp_frechet_kernel	(	real(kind=dp), intent(in)	e1,
		real(kind=dp), intent(in)	e2 )

Frechet divided-difference kernel for exp(-i*evals).

Parameters

e1	...
e2	...

Returns

...

Definition at line 923 of file qs_ot_kp.F.

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qs_ot_apply_complex_frechet_dbcsr()

subroutine, public qs_ot_kp::qs_ot_apply_complex_frechet_dbcsr	(	real(kind=dp), dimension(:), intent(in)	evals,
		type(dbcsr_type)	inner_deriv_re,
		type(dbcsr_type)	inner_deriv_im,
		type(dbcsr_type)	outer_deriv_re,
		type(dbcsr_type)	outer_deriv_im,
		logical, intent(in), optional	adjoint )

apply the complex exponential Frechet kernel to sparse DBCSR Re/Im matrices

Parameters

evals	generator eigenvalues
inner_deriv_re	real part of the matrix in the generator eigenbasis
inner_deriv_im	imaginary part of the matrix in the generator eigenbasis
outer_deriv_re	real part of the mapped matrix
outer_deriv_im	imaginary part of the mapped matrix
adjoint	use the adjoint Frechet kernel for gradients

Definition at line 955 of file qs_ot_kp.F.

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qs_ot_get_orbitals_ref_complex()

subroutine, public qs_ot_kp::qs_ot_get_orbitals_ref_complex	(	type(dbcsr_type), pointer	matrix_c,
		type(dbcsr_type), pointer	matrix_c_im,
		type(dbcsr_type), pointer	matrix_s,
		type(dbcsr_type), pointer	matrix_s_im,
		type(qs_ot_type)	qs_ot_env,
		type(qs_ot_type), optional	qs_ot_env1 )

update complex REF k-point orbitals and their S(k)C(k) images

Parameters

matrix_c	...
matrix_c_im	...
matrix_s	...
matrix_s_im	...
qs_ot_env	...
qs_ot_env1	environment carrying the shared minimizer state

Definition at line 1086 of file qs_ot_kp.F.

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qs_ot_get_derivative_ref_complex()

subroutine, public qs_ot_kp::qs_ot_get_derivative_ref_complex	(	type(dbcsr_type), pointer	matrix_hc,
		type(dbcsr_type), pointer	matrix_hc_im,
		type(qs_ot_type)	qs_ot_env,
		type(dbcsr_type), optional, pointer	matrix_hc_rotation,
		type(dbcsr_type), optional, pointer	matrix_hc_rotation_im )

complex k-point REF derivative dE/dX from H(k)C(k), S(k)C(k), and C(k)

Parameters

matrix_hc	...
matrix_hc_im	...
qs_ot_env	...
matrix_hc_rotation	occupation-weighted H(k)C(k) for the rotation channel
matrix_hc_rotation_im	imaginary component of matrix_hc_rotation

Definition at line 1219 of file qs_ot_kp.F.

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qs_ot_generate_rotation_complex()

subroutine, public qs_ot_kp::qs_ot_generate_rotation_complex

(

type(qs_ot_type)

qs_ot_env

)

computes U=exp(A) for the complex anti-Hermitian generator A=rot_mat_x+i*rot_mat_x_im

Parameters

qs_ot_env

a complex k-point OT environment

Definition at line 1508 of file qs_ot_kp.F.

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qs_ot_rot_mat_derivative_complex()

subroutine, public qs_ot_kp::qs_ot_rot_mat_derivative_complex

(

type(qs_ot_type)

qs_ot_env

)

pull the complex dE/dU covector back to the anti-Hermitian generator using the adjoint Frechet derivative of exp

Parameters

qs_ot_env

a complex k-point OT environment with an up-to-date U

Definition at line 1588 of file qs_ot_kp.F.

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qs_ot_get_p_complex()

subroutine, public qs_ot_kp::qs_ot_get_p_complex	(	type(dbcsr_type), pointer	matrix_x,
		type(dbcsr_type), pointer	matrix_x_im,
		type(dbcsr_type), pointer	matrix_sx,
		type(dbcsr_type), pointer	matrix_sx_im,
		type(qs_ot_type)	qs_ot_env,
		logical, intent(in), optional	zero_coordinates )

compute P=X^H*S*X and the STRICT matrix functions for a complex K-point channel

Parameters

matrix_x	real part of X
matrix_x_im	imaginary part of X
matrix_sx	real part of S*X
matrix_sx_im	imaginary part of S*X
qs_ot_env	OT channel state
zero_coordinates	initialize the known X=0 state without diagonalization

Definition at line 1696 of file qs_ot_kp.F.

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qs_ot_get_orbitals_complex()

subroutine, public qs_ot_kp::qs_ot_get_orbitals_complex	(	type(dbcsr_type), pointer	matrix_c,
		type(dbcsr_type), pointer	matrix_c_im,
		type(dbcsr_type), pointer	matrix_s,
		type(dbcsr_type), pointer	matrix_s_im,
		type(qs_ot_type)	qs_ot_env )

update complex K-point orbitals with the finite STRICT transformation

Parameters

matrix_c	real output orbitals
matrix_c_im	imaginary output orbitals
matrix_s	real overlap matrix
matrix_s_im	imaginary overlap matrix
qs_ot_env	OT channel state

Definition at line 1751 of file qs_ot_kp.F.

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qs_ot_project_gradient()

subroutine, public qs_ot_kp::qs_ot_project_gradient	(	type(qs_ot_type)	qs_ot_env,
		type(dbcsr_type), pointer	matrix_gx,
		type(dbcsr_type), optional, pointer	matrix_gx_im,
		logical, intent(in), optional	use_preconditioner )

Project a complex STRICT gradient; real minimizer fallbacks use the shared real projection.

Parameters

qs_ot_env	OT channel state
matrix_gx	real component to project in place
matrix_gx_im	imaginary component for a complex channel
use_preconditioner	use the attached preconditioner, default true

Definition at line 1812 of file qs_ot_kp.F.

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qs_ot_prepare_complex_tangent_metric()

subroutine, public qs_ot_kp::qs_ot_prepare_complex_tangent_metric	(	type(qs_ot_type)	qs_ot_env,
		logical, intent(out), optional	preconditioner_rejected,
		logical, intent(in), optional	use_preconditioner )

Prepare the inverse metric used to project a complex STRICT gradient. An unusable preconditioner is detached before any minimizer history is updated.

Parameters

qs_ot_env	OT channel state
preconditioner_rejected	true if the attached preconditioner was not positive definite
use_preconditioner	use the attached preconditioner, default true

Definition at line 1864 of file qs_ot_kp.F.

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qs_ot_prepare_complex_tangent_metric_batch()

subroutine, public qs_ot_kp::qs_ot_prepare_complex_tangent_metric_batch

(

type(qs_ot_type), dimension(:), intent(inout)

qs_ot_env

)

Prepare uncached single-rank STRICT metrics in bounded OpenMP batches. Leave unsuccessful channels to the scalar path so preconditioner rejection and history invalidation retain their existing order. Workers use only private dense storage.

Parameters

qs_ot_env

local OT channels

Definition at line 1941 of file qs_ot_kp.F.

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qs_ot_get_derivative_complex()

subroutine, public qs_ot_kp::qs_ot_get_derivative_complex	(	type(dbcsr_type), pointer	matrix_hc,
		type(dbcsr_type), pointer	matrix_hc_im,
		type(qs_ot_type)	qs_ot_env,
		type(dbcsr_type), optional, pointer	matrix_hc_rotation,
		type(dbcsr_type), optional, pointer	matrix_hc_rotation_im )

finite complex STRICT derivative, projected onto C0^H*S*X=0

Parameters

matrix_hc	real part of H(k)*C(k)
matrix_hc_im	imaginary part of H(k)*C(k)
qs_ot_env	OT channel state
matrix_hc_rotation	occupation-weighted H(k)C(k) for the rotation channel
matrix_hc_rotation_im	imaginary component of matrix_hc_rotation

Definition at line 2050 of file qs_ot_kp.F.

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qs_ot_get_orbitals_local_batch()

subroutine, public qs_ot_kp::qs_ot_get_orbitals_local_batch	(	type(qs_ot_type), dimension(:), intent(inout)	qs_ot_env,
		type(cp_fm_p_type), dimension(:, :), intent(in)	matrix_s,
		type(cp_cfm_p_type), dimension(:), intent(in)	matrix_c,
		logical, intent(out)	handled,
		logical, intent(in), optional	initialize )

Rebuild single-rank STRICT/IRAC orbitals in bounded batches using cached overlaps. DBCSR packing and writeback are outside OpenMP; workers only use dense data and private scratch.

Parameters

qs_ot_env	local OT channels
matrix_s	pointers to cached real/imaginary overlaps, indexed by component and channel
matrix_c	pointers to physical orbitals; only their active columns are updated
handled	false when the original distributed/rotation path is required
initialize	build C0/SC0 from physical orbitals without modifying the physical state

Definition at line 2220 of file qs_ot_kp.F.

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qs_ot_get_derivative_local_batch()

subroutine, public qs_ot_kp::qs_ot_get_derivative_local_batch	(	type(qs_ot_type), dimension(:), intent(inout)	qs_ot_env,
		type(dbcsr_p_type), dimension(:), intent(in)	matrix_hc,
		type(dbcsr_p_type), dimension(:), intent(in)	matrix_hc_im,
		logical, intent(out)	handled,
		type(dbcsr_p_type), dimension(:), intent(in), optional	matrix_hc_physical,
		type(dbcsr_p_type), dimension(:), intent(in), optional	matrix_hc_physical_im )

Evaluate independent, single-rank STRICT/IRAC gradients in bounded OpenMP batches. DBCSR packing, filtering and metric preparation stay outside the worker region.

Parameters

qs_ot_env	local OT channels
matrix_hc	real orbital gradients
matrix_hc_im	imaginary orbital gradients
handled	false when the original distributed/rotation path is required
matrix_hc_physical	optional physical gradients for occupation preconditioning
matrix_hc_physical_im	imaginary physical gradients

Definition at line 2453 of file qs_ot_kp.F.

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