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Data Fields
qs_ot_types::qs_ot_type Type Reference

Data Fields

type(qs_ot_settings_type) settings
 
logical restricted
 
type(preconditioner_type), pointer preconditioner
 
type(dbcsr_type), pointer matrix_p
 
type(dbcsr_type), pointer matrix_r
 
type(dbcsr_type), pointer matrix_sinp
 
type(dbcsr_type), pointer matrix_cosp
 
type(dbcsr_type), pointer matrix_sinp_b
 
type(dbcsr_type), pointer matrix_cosp_b
 
type(dbcsr_type), pointer matrix_buf1
 
type(dbcsr_type), pointer matrix_buf2
 
type(dbcsr_type), pointer matrix_buf3
 
type(dbcsr_type), pointer matrix_buf4
 
type(dbcsr_type), pointer matrix_os
 
type(dbcsr_type), pointer matrix_buf1_ortho
 
type(dbcsr_type), pointer matrix_buf2_ortho
 
real(kind=dp), dimension(:), pointer evals
 
real(kind=dp), dimension(:), pointer dum
 
logical os_valid
 
type(mp_para_env_type), pointer para_env
 
type(cp_blacs_env_type), pointer blacs_env
 
type(dbcsr_type), pointer matrix_c0
 
type(dbcsr_type), pointer matrix_sc0
 
type(dbcsr_type), pointer matrix_psc0
 
type(dbcsr_type), pointer buf1_k_k_nosym
 
type(dbcsr_type), pointer buf2_k_k_nosym
 
type(dbcsr_type), pointer buf3_k_k_nosym
 
type(dbcsr_type), pointer buf4_k_k_nosym
 
type(dbcsr_type), pointer buf1_k_k_sym
 
type(dbcsr_type), pointer buf2_k_k_sym
 
type(dbcsr_type), pointer buf3_k_k_sym
 
type(dbcsr_type), pointer buf4_k_k_sym
 
type(dbcsr_type), pointer p_k_k_sym
 
type(dbcsr_type), pointer buf1_n_k
 
type(dbcsr_type), pointer buf1_n_k_dp
 
type(dbcsr_type), pointer matrix_x
 
type(dbcsr_type), pointer matrix_sx
 
type(dbcsr_type), pointer matrix_gx
 
type(dbcsr_type), pointer matrix_dx
 
type(dbcsr_type), pointer matrix_gx_old
 
logical use_gx_old
 
logical use_dx
 
type(dbcsr_p_type), dimension(:), pointer matrix_h_e
 
type(dbcsr_p_type), dimension(:), pointer matrix_h_x
 
real(kind=dp), dimension(:, :), pointer ls_diis
 
real(kind=dp), dimension(:, :), pointer lss_diis
 
real(kind=dp), dimension(:), pointer c_diis
 
real(kind=dp), dimension(:), pointer c_broy
 
real(kind=dp), dimension(:), pointer energy_h
 
integer, dimension(:), pointer ipivot
 
real(kind=dp), dimension(53) ot_pos
 
real(kind=dp), dimension(53) ot_energy
 
real(kind=dp), dimension(53) ot_grad
 
integer line_search_left
 
integer line_search_right
 
integer line_search_mid
 
integer line_search_count
 
logical line_search_might_be_done
 
real(kind=dp) delta
 
real(kind=dp) gnorm
 
real(kind=dp) gnorm_old
 
real(kind=dp) etotal
 
real(kind=dp) gradient
 
logical energy_only
 
integer diis_iter
 
character(len=8) ot_method_full
 
integer ot_count
 
real(kind=dp) ds_min
 
real(kind=dp) broyden_adaptive_sigma
 
logical do_taylor
 
integer taylor_order
 
real(kind=dp) largest_eval_upper_bound
 
type(dbcsr_type), pointer rot_mat_u
 
type(dbcsr_type), pointer rot_mat_x
 
type(dbcsr_type), pointer rot_mat_dedu
 
type(dbcsr_type), pointer rot_mat_chc
 
type(dbcsr_p_type), dimension(:), pointer rot_mat_h_e
 
type(dbcsr_p_type), dimension(:), pointer rot_mat_h_x
 
type(dbcsr_type), pointer rot_mat_gx
 
type(dbcsr_type), pointer rot_mat_gx_old
 
type(dbcsr_type), pointer rot_mat_dx
 
real(kind=dp), dimension(:), pointer rot_mat_evals
 
type(dbcsr_type), pointer rot_mat_evec
 
real(kind=dp), dimension(:), pointer ener_x
 
real(kind=dp), dimension(:), pointer ener_dx
 
real(kind=dp), dimension(:), pointer ener_gx
 
real(kind=dp), dimension(:), pointer ener_gx_old
 
real(kind=dp), dimension(:, :), pointer ener_h_e
 
real(kind=dp), dimension(:, :), pointer ener_h_x
 

Detailed Description

Definition at line 101 of file qs_ot_types.F.

Field Documentation

◆ settings

type(qs_ot_settings_type) qs_ot_types::qs_ot_type::settings

Definition at line 103 of file qs_ot_types.F.

◆ restricted

logical qs_ot_types::qs_ot_type::restricted

Definition at line 104 of file qs_ot_types.F.

◆ preconditioner

type(preconditioner_type), pointer qs_ot_types::qs_ot_type::preconditioner

Definition at line 110 of file qs_ot_types.F.

◆ matrix_p

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_p

Definition at line 115 of file qs_ot_types.F.

◆ matrix_r

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_r

Definition at line 116 of file qs_ot_types.F.

◆ matrix_sinp

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_sinp

Definition at line 117 of file qs_ot_types.F.

◆ matrix_cosp

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_cosp

Definition at line 118 of file qs_ot_types.F.

◆ matrix_sinp_b

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_sinp_b

Definition at line 119 of file qs_ot_types.F.

◆ matrix_cosp_b

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_cosp_b

Definition at line 120 of file qs_ot_types.F.

◆ matrix_buf1

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_buf1

Definition at line 121 of file qs_ot_types.F.

◆ matrix_buf2

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_buf2

Definition at line 122 of file qs_ot_types.F.

◆ matrix_buf3

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_buf3

Definition at line 123 of file qs_ot_types.F.

◆ matrix_buf4

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_buf4

Definition at line 124 of file qs_ot_types.F.

◆ matrix_os

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_os

Definition at line 125 of file qs_ot_types.F.

◆ matrix_buf1_ortho

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_buf1_ortho

Definition at line 126 of file qs_ot_types.F.

◆ matrix_buf2_ortho

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_buf2_ortho

Definition at line 127 of file qs_ot_types.F.

◆ evals

real(kind=dp), dimension(:), pointer qs_ot_types::qs_ot_type::evals

Definition at line 129 of file qs_ot_types.F.

◆ dum

real(kind=dp), dimension(:), pointer qs_ot_types::qs_ot_type::dum

Definition at line 130 of file qs_ot_types.F.

◆ os_valid

logical qs_ot_types::qs_ot_type::os_valid

Definition at line 133 of file qs_ot_types.F.

◆ para_env

type(mp_para_env_type), pointer qs_ot_types::qs_ot_type::para_env

Definition at line 136 of file qs_ot_types.F.

◆ blacs_env

type(cp_blacs_env_type), pointer qs_ot_types::qs_ot_type::blacs_env

Definition at line 137 of file qs_ot_types.F.

◆ matrix_c0

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_c0

Definition at line 140 of file qs_ot_types.F.

◆ matrix_sc0

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_sc0

Definition at line 140 of file qs_ot_types.F.

◆ matrix_psc0

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_psc0

Definition at line 140 of file qs_ot_types.F.

◆ buf1_k_k_nosym

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::buf1_k_k_nosym

Definition at line 143 of file qs_ot_types.F.

◆ buf2_k_k_nosym

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::buf2_k_k_nosym

Definition at line 143 of file qs_ot_types.F.

◆ buf3_k_k_nosym

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::buf3_k_k_nosym

Definition at line 143 of file qs_ot_types.F.

◆ buf4_k_k_nosym

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::buf4_k_k_nosym

Definition at line 143 of file qs_ot_types.F.

◆ buf1_k_k_sym

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::buf1_k_k_sym

Definition at line 143 of file qs_ot_types.F.

◆ buf2_k_k_sym

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::buf2_k_k_sym

Definition at line 143 of file qs_ot_types.F.

◆ buf3_k_k_sym

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::buf3_k_k_sym

Definition at line 143 of file qs_ot_types.F.

◆ buf4_k_k_sym

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::buf4_k_k_sym

Definition at line 143 of file qs_ot_types.F.

◆ p_k_k_sym

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::p_k_k_sym

Definition at line 143 of file qs_ot_types.F.

◆ buf1_n_k

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::buf1_n_k

Definition at line 143 of file qs_ot_types.F.

◆ buf1_n_k_dp

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::buf1_n_k_dp

Definition at line 143 of file qs_ot_types.F.

◆ matrix_x

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_x

Definition at line 150 of file qs_ot_types.F.

◆ matrix_sx

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_sx

Definition at line 150 of file qs_ot_types.F.

◆ matrix_gx

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_gx

Definition at line 150 of file qs_ot_types.F.

◆ matrix_dx

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_dx

Definition at line 151 of file qs_ot_types.F.

◆ matrix_gx_old

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_gx_old

Definition at line 151 of file qs_ot_types.F.

◆ use_gx_old

logical qs_ot_types::qs_ot_type::use_gx_old

Definition at line 153 of file qs_ot_types.F.

◆ use_dx

logical qs_ot_types::qs_ot_type::use_dx

Definition at line 153 of file qs_ot_types.F.

◆ matrix_h_e

type(dbcsr_p_type), dimension(:), pointer qs_ot_types::qs_ot_type::matrix_h_e

Definition at line 155 of file qs_ot_types.F.

◆ matrix_h_x

type(dbcsr_p_type), dimension(:), pointer qs_ot_types::qs_ot_type::matrix_h_x

Definition at line 155 of file qs_ot_types.F.

◆ ls_diis

real(kind=dp), dimension(:, :), pointer qs_ot_types::qs_ot_type::ls_diis

Definition at line 157 of file qs_ot_types.F.

◆ lss_diis

real(kind=dp), dimension(:, :), pointer qs_ot_types::qs_ot_type::lss_diis

Definition at line 158 of file qs_ot_types.F.

◆ c_diis

real(kind=dp), dimension(:), pointer qs_ot_types::qs_ot_type::c_diis

Definition at line 159 of file qs_ot_types.F.

◆ c_broy

real(kind=dp), dimension(:), pointer qs_ot_types::qs_ot_type::c_broy

Definition at line 160 of file qs_ot_types.F.

◆ energy_h

real(kind=dp), dimension(:), pointer qs_ot_types::qs_ot_type::energy_h

Definition at line 161 of file qs_ot_types.F.

◆ ipivot

integer, dimension(:), pointer qs_ot_types::qs_ot_type::ipivot

Definition at line 162 of file qs_ot_types.F.

◆ ot_pos

real(kind=dp), dimension(53) qs_ot_types::qs_ot_type::ot_pos

Definition at line 164 of file qs_ot_types.F.

◆ ot_energy

real(kind=dp), dimension(53) qs_ot_types::qs_ot_type::ot_energy

Definition at line 164 of file qs_ot_types.F.

◆ ot_grad

real(kind=dp), dimension(53) qs_ot_types::qs_ot_type::ot_grad

Definition at line 164 of file qs_ot_types.F.

◆ line_search_left

integer qs_ot_types::qs_ot_type::line_search_left

Definition at line 165 of file qs_ot_types.F.

◆ line_search_right

integer qs_ot_types::qs_ot_type::line_search_right

Definition at line 165 of file qs_ot_types.F.

◆ line_search_mid

integer qs_ot_types::qs_ot_type::line_search_mid

Definition at line 165 of file qs_ot_types.F.

◆ line_search_count

integer qs_ot_types::qs_ot_type::line_search_count

Definition at line 166 of file qs_ot_types.F.

◆ line_search_might_be_done

logical qs_ot_types::qs_ot_type::line_search_might_be_done

Definition at line 167 of file qs_ot_types.F.

◆ delta

real(kind=dp) qs_ot_types::qs_ot_type::delta

Definition at line 168 of file qs_ot_types.F.

◆ gnorm

real(kind=dp) qs_ot_types::qs_ot_type::gnorm

Definition at line 168 of file qs_ot_types.F.

◆ gnorm_old

real(kind=dp) qs_ot_types::qs_ot_type::gnorm_old

Definition at line 168 of file qs_ot_types.F.

◆ etotal

real(kind=dp) qs_ot_types::qs_ot_type::etotal

Definition at line 168 of file qs_ot_types.F.

◆ gradient

real(kind=dp) qs_ot_types::qs_ot_type::gradient

Definition at line 168 of file qs_ot_types.F.

◆ energy_only

logical qs_ot_types::qs_ot_type::energy_only

Definition at line 169 of file qs_ot_types.F.

◆ diis_iter

integer qs_ot_types::qs_ot_type::diis_iter

Definition at line 170 of file qs_ot_types.F.

◆ ot_method_full

character(len=8) qs_ot_types::qs_ot_type::ot_method_full

Definition at line 171 of file qs_ot_types.F.

◆ ot_count

integer qs_ot_types::qs_ot_type::ot_count

Definition at line 172 of file qs_ot_types.F.

◆ ds_min

real(kind=dp) qs_ot_types::qs_ot_type::ds_min

Definition at line 173 of file qs_ot_types.F.

◆ broyden_adaptive_sigma

real(kind=dp) qs_ot_types::qs_ot_type::broyden_adaptive_sigma

Definition at line 174 of file qs_ot_types.F.

◆ do_taylor

logical qs_ot_types::qs_ot_type::do_taylor

Definition at line 176 of file qs_ot_types.F.

◆ taylor_order

integer qs_ot_types::qs_ot_type::taylor_order

Definition at line 177 of file qs_ot_types.F.

◆ largest_eval_upper_bound

real(kind=dp) qs_ot_types::qs_ot_type::largest_eval_upper_bound

Definition at line 178 of file qs_ot_types.F.

◆ rot_mat_u

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::rot_mat_u

Definition at line 181 of file qs_ot_types.F.

◆ rot_mat_x

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::rot_mat_x

Definition at line 182 of file qs_ot_types.F.

◆ rot_mat_dedu

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::rot_mat_dedu

Definition at line 183 of file qs_ot_types.F.

◆ rot_mat_chc

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::rot_mat_chc

Definition at line 184 of file qs_ot_types.F.

◆ rot_mat_h_e

type(dbcsr_p_type), dimension(:), pointer qs_ot_types::qs_ot_type::rot_mat_h_e

Definition at line 186 of file qs_ot_types.F.

◆ rot_mat_h_x

type(dbcsr_p_type), dimension(:), pointer qs_ot_types::qs_ot_type::rot_mat_h_x

Definition at line 187 of file qs_ot_types.F.

◆ rot_mat_gx

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::rot_mat_gx

Definition at line 188 of file qs_ot_types.F.

◆ rot_mat_gx_old

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::rot_mat_gx_old

Definition at line 189 of file qs_ot_types.F.

◆ rot_mat_dx

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::rot_mat_dx

Definition at line 190 of file qs_ot_types.F.

◆ rot_mat_evals

real(kind=dp), dimension(:), pointer qs_ot_types::qs_ot_type::rot_mat_evals

Definition at line 192 of file qs_ot_types.F.

◆ rot_mat_evec

type(dbcsr_type), pointer qs_ot_types::qs_ot_type::rot_mat_evec

Definition at line 193 of file qs_ot_types.F.

◆ ener_x

real(kind=dp), dimension(:), pointer qs_ot_types::qs_ot_type::ener_x

Definition at line 196 of file qs_ot_types.F.

◆ ener_dx

real(kind=dp), dimension(:), pointer qs_ot_types::qs_ot_type::ener_dx

Definition at line 197 of file qs_ot_types.F.

◆ ener_gx

real(kind=dp), dimension(:), pointer qs_ot_types::qs_ot_type::ener_gx

Definition at line 198 of file qs_ot_types.F.

◆ ener_gx_old

real(kind=dp), dimension(:), pointer qs_ot_types::qs_ot_type::ener_gx_old

Definition at line 199 of file qs_ot_types.F.

◆ ener_h_e

real(kind=dp), dimension(:, :), pointer qs_ot_types::qs_ot_type::ener_h_e

Definition at line 200 of file qs_ot_types.F.

◆ ener_h_x

real(kind=dp), dimension(:, :), pointer qs_ot_types::qs_ot_type::ener_h_x

Definition at line 201 of file qs_ot_types.F.

The documentation for this type was generated from the following file: