Documentation for module ct_types

Types for all cayley transformation methods

source: ct_types.F
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public Types:

ct_step_env_type
...

public Subroutines/Functions:

SUBROUTINE
ct_step_env_clean (env)
...
...
SUBROUTINE
ct_step_env_init (env)
...
...

public Types:

TYPE :: ct_step_env_type

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LOGICAL
:: use_occ_orbs ...
LOGICAL
:: use_virt_orbs ...
LOGICAL
:: occ_orbs_orthogonal ...
LOGICAL
:: virt_orbs_orthogonal ...
INTEGER
:: tensor_type ...
LOGICAL
:: neglect_quadratic_term ...
LOGICAL
:: update_p ...
LOGICAL
:: update_q ...
LOGICAL
:: calculate_energy_corr ...
INTEGER
:: conjugator ...
LOGICAL
:: pp_preconditioner_full ...
LOGICAL
:: qq_preconditioner_full ...
REAL(dp)
:: eps_convergence ...
REAL(dp)
:: eps_filter ...
INTEGER
:: max_iter ...
LOGICAL
:: converged ...
INTEGER
:: order_lanczos ...
REAL(dp)
:: eps_lancsoz ...
INTEGER
:: max_iter_lanczos ...
REAL(dp)
:: energy_correction ...
TYPE(dbcsr_type),
POINTER :: p_index_up => NULL() ...
TYPE(dbcsr_type),
POINTER :: p_index_down => NULL() ...
TYPE(dbcsr_type),
POINTER :: q_index_up => NULL() ...
TYPE(dbcsr_type),
POINTER :: q_index_down => NULL() ...
TYPE(dbcsr_type),
POINTER :: matrix_ks => NULL() ...
TYPE(dbcsr_type),
POINTER :: matrix_p => NULL() ...
TYPE(dbcsr_type),
POINTER :: matrix_t => NULL() ...
TYPE(dbcsr_type),
POINTER :: matrix_v => NULL() ...
TYPE(dbcsr_type),
POINTER :: matrix_qp_template => NULL() ...
TYPE(dbcsr_type),
POINTER :: matrix_pq_template => NULL() ...
TYPE(dbcsr_type),
POINTER :: matrix_x_guess => NULL() ...
:: matrix_x ...
:: matrix_res ...
POINTER :: para_env => NULL() ...
POINTER :: blacs_env => NULL() ...

SUBROUTINEct_step_env_clean(env)

...

Arguments:
:: env ...

SUBROUTINEct_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)

...

Arguments:
:: 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(dp),
OPTIONAL
:: eps_convergence ...
REAL(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(dp),
OPTIONAL
:: energy_correction ...
LOGICAL,
OPTIONAL
:: calculate_energy_corr ...
LOGICAL,
OPTIONAL
:: converged ...
LOGICAL,
OPTIONAL
:: qq_preconditioner_full ...
LOGICAL,
OPTIONAL
:: pp_preconditioner_full ...

SUBROUTINEct_step_env_init(env)

...

Arguments:
:: env ...

SUBROUTINEct_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)

...

Arguments:
:: env ...
POINTER
:: para_env ...
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(dp),
OPTIONAL
:: eps_convergence ...
REAL(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 ...