qs_ot_types::qs_ot_type Struct Reference

Collaboration diagram for qs_ot_types::qs_ot_type:

List of all members.

Private Attributes
TYPE(qs_ot_settings_type)	settings
LOGICAL	restricted
TYPE(preconditioner_type), pointer	preconditioner
TYPE(cp_dbcsr_type), pointer	matrix_p
TYPE(cp_dbcsr_type), pointer	matrix_r
TYPE(cp_dbcsr_type), pointer	matrix_sinp
TYPE(cp_dbcsr_type), pointer	matrix_cosp
TYPE(cp_dbcsr_type), pointer	matrix_sinp_b
TYPE(cp_dbcsr_type), pointer	matrix_cosp_b
TYPE(cp_dbcsr_type), pointer	matrix_buf1
TYPE(cp_dbcsr_type), pointer	matrix_buf2
TYPE(cp_dbcsr_type), pointer	matrix_buf3
TYPE(cp_dbcsr_type), pointer	matrix_buf4
TYPE(cp_dbcsr_type), pointer	matrix_os
TYPE(cp_dbcsr_type), pointer	matrix_buf1_ortho
TYPE(cp_dbcsr_type), pointer	matrix_buf2_ortho
REAL(KIND=dp), dimension(:), pointer	evals
REAL(KIND=dp), dimension(:), pointer	dum
LOGICAL	os_valid
TYPE(cp_para_env_type), pointer	para_env
TYPE(cp_blacs_env_type), pointer	blacs_env
TYPE(cp_dbcsr_type), pointer	matrix_c0
TYPE(cp_dbcsr_type), pointer	matrix_sc0
TYPE(cp_dbcsr_type), pointer	matrix_psc0
TYPE(cp_dbcsr_type), pointer	buf1_k_k_nosym
TYPE(cp_dbcsr_type), pointer	buf2_k_k_nosym
TYPE(cp_dbcsr_type), pointer	buf3_k_k_nosym
TYPE(cp_dbcsr_type), pointer	buf4_k_k_nosym
TYPE(cp_dbcsr_type), pointer	buf1_k_k_sym
TYPE(cp_dbcsr_type), pointer	buf2_k_k_sym
TYPE(cp_dbcsr_type), pointer	buf3_k_k_sym
TYPE(cp_dbcsr_type), pointer	buf4_k_k_sym
TYPE(cp_dbcsr_type), pointer	p_k_k_sym
TYPE(cp_dbcsr_type), pointer	buf1_n_k
TYPE(cp_dbcsr_type), pointer	buf1_n_k_dp
TYPE(cp_dbcsr_type), pointer	matrix_x
TYPE(cp_dbcsr_type), pointer	matrix_sx
TYPE(cp_dbcsr_type), pointer	matrix_gx
TYPE(cp_dbcsr_type), pointer	matrix_dx
TYPE(cp_dbcsr_type), pointer	matrix_gx_old
LOGICAL	use_gx_old
LOGICAL	use_dx
TYPE(cp_dbcsr_p_type), dimension(:), pointer	matrix_h_e
TYPE(cp_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(cp_dbcsr_type), pointer	rot_mat_u
TYPE(cp_dbcsr_type), pointer	rot_mat_x
TYPE(cp_dbcsr_type), pointer	rot_mat_dedu
TYPE(cp_dbcsr_type), pointer	rot_mat_chc
TYPE(cp_dbcsr_p_type), dimension(:), pointer	rot_mat_h_e
TYPE(cp_dbcsr_p_type), dimension(:), pointer	rot_mat_h_x
TYPE(cp_dbcsr_type), pointer	rot_mat_gx
TYPE(cp_dbcsr_type), pointer	rot_mat_gx_old
TYPE(cp_dbcsr_type), pointer	rot_mat_dx
REAL(KIND=dp), dimension(:), pointer	rot_mat_evals
TYPE(cp_dbcsr_type), pointer	rot_mat_evec
TYPE(cp_para_env_type), pointer	scp_para_env
REAL(KIND=dp), dimension(:), pointer	x
REAL(KIND=dp), dimension(:), pointer	dx
REAL(KIND=dp), dimension(:), pointer	gx
REAL(KIND=dp), dimension(:), pointer	gx_old
REAL(KIND=dp), dimension(:,:), pointer	h_e
REAL(KIND=dp), dimension(:,:), pointer	h_x
TYPE(cp_dbcsr_type), pointer	xmat
TYPE(cp_dbcsr_type), pointer	dxmat
TYPE(cp_dbcsr_type), pointer	gxmat
TYPE(cp_dbcsr_type), pointer	gx_oldmat
TYPE(cp_dbcsr_p_type), dimension(:), pointer	he_mat
TYPE(cp_dbcsr_p_type), dimension(:), pointer	hx_mat
INTEGER	n_el_scp
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

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Detailed Description

Definition at line 123 of file qs_ot_types.f90.

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Member Data Documentation

TYPE(cp_blacs_env_type),pointer qs_ot_types::qs_ot_type::blacs_env [private]

Definition at line 159 of file qs_ot_types.f90.

REAL(KIND = dp) qs_ot_types::qs_ot_type::broyden_adaptive_sigma [private]

Definition at line 196 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::buf1_k_k_nosym [private]

Definition at line 165 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::buf1_k_k_sym [private]

Definition at line 165 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::buf1_n_k [private]

Definition at line 165 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::buf1_n_k_dp [private]

Definition at line 165 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::buf2_k_k_nosym [private]

Definition at line 165 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::buf2_k_k_sym [private]

Definition at line 165 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::buf3_k_k_nosym [private]

Definition at line 165 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::buf3_k_k_sym [private]

Definition at line 165 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::buf4_k_k_nosym [private]

Definition at line 165 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::buf4_k_k_sym [private]

Definition at line 165 of file qs_ot_types.f90.

REAL(KIND = dp),dimension(:),pointer qs_ot_types::qs_ot_type::c_broy [private]

Definition at line 182 of file qs_ot_types.f90.

REAL(KIND = dp),dimension(:),pointer qs_ot_types::qs_ot_type::c_diis [private]

Definition at line 181 of file qs_ot_types.f90.

REAL(KIND = dp) qs_ot_types::qs_ot_type::delta [private]

Definition at line 190 of file qs_ot_types.f90.

INTEGER qs_ot_types::qs_ot_type::diis_iter [private]

Definition at line 192 of file qs_ot_types.f90.

LOGICAL qs_ot_types::qs_ot_type::do_taylor [private]

Definition at line 198 of file qs_ot_types.f90.

REAL(KIND = dp) qs_ot_types::qs_ot_type::ds_min [private]

Definition at line 195 of file qs_ot_types.f90.

REAL(KIND = dp),dimension(:),pointer qs_ot_types::qs_ot_type::dum [private]

Definition at line 152 of file qs_ot_types.f90.

REAL ( KIND = dp ),dimension ( : ),pointer qs_ot_types::qs_ot_type::dx [private]

Definition at line 222 of file qs_ot_types.f90.

TYPE ( cp_dbcsr_type ),pointer qs_ot_types::qs_ot_type::dxmat [private]

Definition at line 229 of file qs_ot_types.f90.

REAL ( KIND = dp ),dimension ( : ),pointer qs_ot_types::qs_ot_type::ener_dx [private]

Definition at line 239 of file qs_ot_types.f90.

REAL ( KIND = dp ),dimension ( : ),pointer qs_ot_types::qs_ot_type::ener_gx [private]

Definition at line 240 of file qs_ot_types.f90.

REAL ( KIND = dp ),dimension ( : ),pointer qs_ot_types::qs_ot_type::ener_gx_old [private]

Definition at line 241 of file qs_ot_types.f90.

REAL ( KIND = dp ),dimension ( :, : ),pointer qs_ot_types::qs_ot_type::ener_h_e [private]

Definition at line 242 of file qs_ot_types.f90.

REAL ( KIND = dp ),dimension ( :, : ),pointer qs_ot_types::qs_ot_type::ener_h_x [private]

Definition at line 243 of file qs_ot_types.f90.

REAL ( KIND = dp ),dimension ( : ),pointer qs_ot_types::qs_ot_type::ener_x [private]

Definition at line 238 of file qs_ot_types.f90.

REAL(KIND = dp),dimension(:),pointer qs_ot_types::qs_ot_type::energy_h [private]

Definition at line 183 of file qs_ot_types.f90.

LOGICAL qs_ot_types::qs_ot_type::energy_only [private]

Definition at line 191 of file qs_ot_types.f90.

REAL(KIND = dp) qs_ot_types::qs_ot_type::etotal [private]

Definition at line 190 of file qs_ot_types.f90.

REAL(KIND = dp),dimension(:),pointer qs_ot_types::qs_ot_type::evals [private]

Definition at line 151 of file qs_ot_types.f90.

REAL(KIND = dp) qs_ot_types::qs_ot_type::gnorm [private]

Definition at line 190 of file qs_ot_types.f90.

REAL(KIND = dp) qs_ot_types::qs_ot_type::gnorm_old [private]

Definition at line 190 of file qs_ot_types.f90.

REAL(KIND = dp) qs_ot_types::qs_ot_type::gradient [private]

Definition at line 190 of file qs_ot_types.f90.

REAL ( KIND = dp ),dimension ( : ),pointer qs_ot_types::qs_ot_type::gx [private]

Definition at line 223 of file qs_ot_types.f90.

REAL ( KIND = dp ),dimension ( : ),pointer qs_ot_types::qs_ot_type::gx_old [private]

Definition at line 224 of file qs_ot_types.f90.

TYPE ( cp_dbcsr_type ),pointer qs_ot_types::qs_ot_type::gx_oldmat [private]

Definition at line 231 of file qs_ot_types.f90.

TYPE ( cp_dbcsr_type ),pointer qs_ot_types::qs_ot_type::gxmat [private]

Definition at line 230 of file qs_ot_types.f90.

REAL ( KIND = dp ),dimension ( :, : ),pointer qs_ot_types::qs_ot_type::h_e [private]

Definition at line 225 of file qs_ot_types.f90.

REAL ( KIND = dp ),dimension ( :, : ),pointer qs_ot_types::qs_ot_type::h_x [private]

Definition at line 226 of file qs_ot_types.f90.

TYPE ( cp_dbcsr_p_type ),dimension ( : ),pointer qs_ot_types::qs_ot_type::he_mat [private]

Definition at line 232 of file qs_ot_types.f90.

TYPE ( cp_dbcsr_p_type ),dimension ( : ),pointer qs_ot_types::qs_ot_type::hx_mat [private]

Definition at line 233 of file qs_ot_types.f90.

INTEGER,dimension(:),pointer qs_ot_types::qs_ot_type::ipivot [private]

Definition at line 184 of file qs_ot_types.f90.

REAL(KIND = dp) qs_ot_types::qs_ot_type::largest_eval_upper_bound [private]

Definition at line 200 of file qs_ot_types.f90.

INTEGER qs_ot_types::qs_ot_type::line_search_count [private]

Definition at line 188 of file qs_ot_types.f90.

INTEGER qs_ot_types::qs_ot_type::line_search_left [private]

Definition at line 187 of file qs_ot_types.f90.

INTEGER qs_ot_types::qs_ot_type::line_search_mid [private]

Definition at line 187 of file qs_ot_types.f90.

LOGICAL qs_ot_types::qs_ot_type::line_search_might_be_done [private]

Definition at line 189 of file qs_ot_types.f90.

INTEGER qs_ot_types::qs_ot_type::line_search_right [private]

Definition at line 187 of file qs_ot_types.f90.

REAL(KIND = dp),dimension(:,:),pointer qs_ot_types::qs_ot_type::ls_diis [private]

Definition at line 179 of file qs_ot_types.f90.

REAL(KIND = dp),dimension(:,:),pointer qs_ot_types::qs_ot_type::lss_diis [private]

Definition at line 180 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::matrix_buf1 [private]

Definition at line 143 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::matrix_buf1_ortho [private]

Definition at line 148 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::matrix_buf2 [private]

Definition at line 144 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::matrix_buf2_ortho [private]

Definition at line 149 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::matrix_buf3 [private]

Definition at line 145 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::matrix_buf4 [private]

Definition at line 146 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::matrix_c0 [private]

Definition at line 162 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::matrix_cosp [private]

Definition at line 140 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::matrix_cosp_b [private]

Definition at line 142 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::matrix_dx [private]

Definition at line 173 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::matrix_gx [private]

Definition at line 172 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::matrix_gx_old [private]

Definition at line 173 of file qs_ot_types.f90.

TYPE(cp_dbcsr_p_type),dimension(:),pointer qs_ot_types::qs_ot_type::matrix_h_e [private]

Definition at line 177 of file qs_ot_types.f90.

TYPE(cp_dbcsr_p_type),dimension(:),pointer qs_ot_types::qs_ot_type::matrix_h_x [private]

Definition at line 177 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::matrix_os [private]

Definition at line 147 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::matrix_p [private]

Definition at line 137 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::matrix_psc0 [private]

Definition at line 162 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::matrix_r [private]

Definition at line 138 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::matrix_sc0 [private]

Definition at line 162 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::matrix_sinp [private]

Definition at line 139 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::matrix_sinp_b [private]

Definition at line 141 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::matrix_sx [private]

Definition at line 172 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::matrix_x [private]

Definition at line 172 of file qs_ot_types.f90.

INTEGER qs_ot_types::qs_ot_type::n_el_scp [private]

Definition at line 234 of file qs_ot_types.f90.

LOGICAL qs_ot_types::qs_ot_type::os_valid [private]

Definition at line 155 of file qs_ot_types.f90.

INTEGER qs_ot_types::qs_ot_type::OT_count [private]

Definition at line 194 of file qs_ot_types.f90.

REAL(KIND = dp),dimension(53) qs_ot_types::qs_ot_type::ot_energy [private]

Definition at line 186 of file qs_ot_types.f90.

REAL(KIND = dp),dimension(53) qs_ot_types::qs_ot_type::ot_grad [private]

Definition at line 186 of file qs_ot_types.f90.

CHARACTER(LEN=8) qs_ot_types::qs_ot_type::OT_METHOD_FULL [private]

Definition at line 193 of file qs_ot_types.f90.

REAL(KIND = dp),dimension(53) qs_ot_types::qs_ot_type::ot_pos [private]

Definition at line 186 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::p_k_k_sym [private]

Definition at line 165 of file qs_ot_types.f90.

TYPE(cp_para_env_type),pointer qs_ot_types::qs_ot_type::para_env [private]

Definition at line 158 of file qs_ot_types.f90.

TYPE(preconditioner_type),pointer qs_ot_types::qs_ot_type::preconditioner [private]

Definition at line 132 of file qs_ot_types.f90.

LOGICAL qs_ot_types::qs_ot_type::restricted [private]

Definition at line 126 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::rot_mat_chc [private]

Definition at line 206 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::rot_mat_dedu [private]

Definition at line 205 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::rot_mat_dx [private]

Definition at line 212 of file qs_ot_types.f90.

REAL(KIND = dp),dimension(:),pointer qs_ot_types::qs_ot_type::rot_mat_evals [private]

Definition at line 214 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::rot_mat_evec [private]

Definition at line 215 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::rot_mat_gx [private]

Definition at line 210 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::rot_mat_gx_old [private]

Definition at line 211 of file qs_ot_types.f90.

TYPE(cp_dbcsr_p_type),dimension(:),pointer qs_ot_types::qs_ot_type::rot_mat_h_e [private]

Definition at line 208 of file qs_ot_types.f90.

TYPE(cp_dbcsr_p_type),dimension(:),pointer qs_ot_types::qs_ot_type::rot_mat_h_x [private]

Definition at line 209 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::rot_mat_u [private]

Definition at line 203 of file qs_ot_types.f90.

TYPE(cp_dbcsr_type),pointer qs_ot_types::qs_ot_type::rot_mat_x [private]

Definition at line 204 of file qs_ot_types.f90.

TYPE ( cp_para_env_type ),pointer qs_ot_types::qs_ot_type::scp_para_env [private]

Definition at line 220 of file qs_ot_types.f90.

TYPE(qs_ot_settings_type) qs_ot_types::qs_ot_type::settings [private]

Definition at line 125 of file qs_ot_types.f90.

INTEGER qs_ot_types::qs_ot_type::taylor_order [private]

Definition at line 199 of file qs_ot_types.f90.

LOGICAL qs_ot_types::qs_ot_type::use_dx [private]

Definition at line 175 of file qs_ot_types.f90.

LOGICAL qs_ot_types::qs_ot_type::use_gx_old [private]

Definition at line 175 of file qs_ot_types.f90.

REAL ( KIND = dp ),dimension ( : ),pointer qs_ot_types::qs_ot_type::x [private]

Definition at line 221 of file qs_ot_types.f90.

TYPE ( cp_dbcsr_type ),pointer qs_ot_types::qs_ot_type::xmat [private]

Definition at line 228 of file qs_ot_types.f90.

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

• qs_ot_types.f90