Types for all cayley transformation methods. More...

Data Types
type	ct_step_env_type

Functions/Subroutines
subroutine, public	ct_step_env_init (env)
	...
subroutine, public	ct_step_env_get (env, use_occ_orbs, use_virt_orbs, tensor_type, occ_orbs_orthogonal, virt_orbs_orthogonal, neglect_quadratic_term, update_p, update_q, eps_convergence, eps_filter, max_iter, p_index_up, p_index_down, q_index_up, q_index_down, matrix_ks, matrix_p, matrix_qp_template, matrix_pq_template, matrix_t, matrix_v, copy_matrix_x, energy_correction, calculate_energy_corr, converged, qq_preconditioner_full, pp_preconditioner_full)
	...
subroutine, public	ct_step_env_set (env, para_env, blacs_env, use_occ_orbs, use_virt_orbs, tensor_type, occ_orbs_orthogonal, virt_orbs_orthogonal, neglect_quadratic_term, update_p, update_q, eps_convergence, eps_filter, max_iter, p_index_up, p_index_down, q_index_up, q_index_down, matrix_ks, matrix_p, matrix_qp_template, matrix_pq_template, matrix_t, matrix_v, matrix_x_guess, calculate_energy_corr, conjugator, qq_preconditioner_full, pp_preconditioner_full)
	...
subroutine, public	ct_step_env_clean (env)
	...

Detailed Description

Types for all cayley transformation methods.

Function/Subroutine Documentation

subroutine, public ct_types::ct_step_env_init ( type(ct_step_env_type) env )

...

Parameters

env ...

Definition at line 110 of file ct_types.F.

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subroutine, public ct_types::ct_step_env_get	(	type(ct_step_env_type)	env,
		logical, optional	use_occ_orbs,
		logical, optional	use_virt_orbs,
		integer, optional	tensor_type,
		logical, optional	occ_orbs_orthogonal,
		logical, optional	virt_orbs_orthogonal,
		logical, optional	neglect_quadratic_term,
		logical, optional	update_p,
		logical, optional	update_q,
		real(kind=dp), optional	eps_convergence,
		real(kind=dp), optional	eps_filter,
		integer, optional	max_iter,
		type(dbcsr_type), optional, pointer	p_index_up,
		type(dbcsr_type), optional, pointer	p_index_down,
		type(dbcsr_type), optional, pointer	q_index_up,
		type(dbcsr_type), optional, pointer	q_index_down,
		type(dbcsr_type), optional, pointer	matrix_ks,
		type(dbcsr_type), optional, pointer	matrix_p,
		type(dbcsr_type), optional, pointer	matrix_qp_template,
		type(dbcsr_type), optional, pointer	matrix_pq_template,
		type(dbcsr_type), optional, pointer	matrix_t,
		type(dbcsr_type), optional, pointer	matrix_v,
		type(dbcsr_type), optional	copy_matrix_x,
		real(kind=dp), optional	energy_correction,
		logical, optional	calculate_energy_corr,
		logical, optional	converged,
		logical, optional	qq_preconditioner_full,
		logical, optional	pp_preconditioner_full )

...

Parameters

Definition at line 183 of file ct_types.F.

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subroutine, public ct_types::ct_step_env_set	(	type(ct_step_env_type)	env,
		type(mp_para_env_type), pointer	para_env,
		type(cp_blacs_env_type), pointer	blacs_env,
		logical, optional	use_occ_orbs,
		logical, optional	use_virt_orbs,
		integer, optional	tensor_type,
		logical, optional	occ_orbs_orthogonal,
		logical, optional	virt_orbs_orthogonal,
		logical, optional	neglect_quadratic_term,
		logical, optional	update_p,
		logical, optional	update_q,
		real(kind=dp), optional	eps_convergence,
		real(kind=dp), optional	eps_filter,
		integer, optional	max_iter,
		type(dbcsr_type), optional, target	p_index_up,
		type(dbcsr_type), optional, target	p_index_down,
		type(dbcsr_type), optional, target	q_index_up,
		type(dbcsr_type), optional, target	q_index_down,
		type(dbcsr_type), optional, target	matrix_ks,
		type(dbcsr_type), optional, target	matrix_p,
		type(dbcsr_type), optional, target	matrix_qp_template,
		type(dbcsr_type), optional, target	matrix_pq_template,
		type(dbcsr_type), optional, target	matrix_t,
		type(dbcsr_type), optional, target	matrix_v,
		type(dbcsr_type), optional, target	matrix_x_guess,
		logical, optional	calculate_energy_corr,
		integer, optional	conjugator,
		logical, optional	qq_preconditioner_full,
		logical, optional	pp_preconditioner_full )

...

Parameters

Definition at line 280 of file ct_types.F.

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subroutine, public ct_types::ct_step_env_clean ( type(ct_step_env_type) env )

...

Parameters

env ...

Definition at line 352 of file ct_types.F.

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