Set of temporary ("work") matrices. More...

Data Fields
type(cp_fm_pool_p_type), dimension(:), allocatable	fm_pool_ao_mo_occ
	pool of dense [nao x nmo_occ(spin)] matrices; used mainly to dynamically expand the list of trial vectors

type(cp_fm_type), dimension(:), allocatable	s_c0
	S * mos_occ(spin)

type(cp_fm_type), dimension(:), allocatable	s_c0_c0t
	S * \rho_0(spin)

type(cp_fm_type), dimension(:, :), allocatable	evects_sub
	evects_sub(1:nspins, 1:nstates): a copy of the last 'nstates' trial vectors distributed across parallel (sub)groups. Here 'nstates' is the number of requested excited states which is typically much smaller than the total number of Krylov's vectors. Allocated only if the number of parallel groups > 1, otherwise we use the original globally distributed vectors. evects_sub(spin, state) == null() means that the trial vector is assigned to a different (sub)group

type(cp_fm_type), dimension(:, :), allocatable	aop_evects_sub
	action of TDDFPT operator on trial vectors distributed across parallel (sub)groups

type(cp_fm_type), pointer	rho_ao_orb_fm_sub
	electron density expressed in terms of atomic orbitals using primary basis set

type(cp_fm_type), pointer	rho_ao_aux_fit_fm_sub
	electron density expressed in terms of atomic orbitals using auxiliary basis set; can be seen as a group-specific version of the matrix 'admm_typework_aux_aux'

type(cp_fm_type), pointer	wfm_aux_orb_sub
	group-specific version of the matrix 'admm_typework_aux_orb' with shape [nao_aux x nao]

type(dbcsr_p_type), dimension(:), pointer	a_ia_munu_sub
	sparse matrix with shape [nao x nao] distributed across subgroups; Aop_evects_sub(spin,:) = A_ia_munu_sub(spin) * mos_occ(spin)

type(qs_rho_type), pointer	rho_orb_struct_sub
	electron density in terms of primary basis set

type(qs_rho_type), pointer	rho_xc_struct_sub
	electron density for XC in GAPW_XC

type(qs_rho_type), pointer	rho_aux_fit_struct_sub
	electron density in terms of auxiliary basis set

type(pw_r3d_rs_type), dimension(:), pointer	a_ia_rspace_sub
	group-specific copy of a Coulomb/xc-potential on a real-space grid

type(pw_c1d_gs_type), dimension(:), pointer	wpw_gspace_sub
	group-specific copy of a reciprocal-space grid

type(pw_r3d_rs_type), dimension(:), pointer	wpw_rspace_sub
	group-specific copy of a real-space grid

type(pw_r3d_rs_type), dimension(:), pointer	wpw_tau_rspace_sub
	group-specific copy of a real-space grid for the kinetic energy density

type(pw_r3d_rs_type), dimension(:), pointer	fxc_rspace_sub

type(cp_fm_type), pointer	hfx_fm_ao_ao
	globally distributed version of the matrix 'rho_ao_orb_fm_sub' to store the electron density

type(dbcsr_p_type), dimension(:), pointer	hfx_rho_ao_symm
	sparse matrix to store the electron density in terms of auxiliary (ADMM calculation) or primary (regular calculation) basis set

type(dbcsr_p_type), dimension(:), pointer	hfx_rho_ao_asymm

type(dbcsr_p_type), dimension(:), pointer	hfx_hmat_symm
	exact exchange expressed in terms of auxiliary or primary basis set

type(dbcsr_p_type), dimension(:), pointer	hfx_hmat_asymm

type(cp_fm_type), pointer	hfxsr_fm_ao_ao
	SR exact exchage matrices.

type(dbcsr_p_type), dimension(:), pointer	hfxsr_rho_ao_symm

type(dbcsr_p_type), dimension(:), pointer	hfxsr_rho_ao_asymm

type(dbcsr_p_type), dimension(:), pointer	hfxsr_hmat_symm

type(dbcsr_p_type), dimension(:), pointer	hfxsr_hmat_asymm

type(dbcsr_p_type), dimension(:), pointer	gamma_exchange

type(cp_fm_type), dimension(:), pointer	ctransformed

type(dbcsr_type), pointer	shalf

real(kind=dp), dimension(:), pointer	s_eigenvalues

type(cp_fm_type), pointer	s_eigenvectors

type(cp_fm_type), pointer	slambda

type(ewald_environment_type), pointer	ewald_env

type(ewald_pw_type), pointer	ewald_pw

type(hartree_local_type), pointer	hartree_local
	GAPW local atomic grids.

type(local_rho_type), pointer	local_rho_set

type(local_rho_type), pointer	local_rho_set_admm

Detailed Description

Set of temporary ("work") matrices.

History

01.2017 created [Sergey Chulkov]

Definition at line 110 of file qs_tddfpt2_types.F.

Field Documentation

◆ fm_pool_ao_mo_occ

type(cp_fm_pool_p_type), dimension(:), allocatable qs_tddfpt2_types::tddfpt_work_matrices::fm_pool_ao_mo_occ

pool of dense [nao x nmo_occ(spin)] matrices; used mainly to dynamically expand the list of trial vectors

Definition at line 116 of file qs_tddfpt2_types.F.

◆ s_c0

type(cp_fm_type), dimension(:), allocatable qs_tddfpt2_types::tddfpt_work_matrices::s_c0

S * mos_occ(spin)

Definition at line 118 of file qs_tddfpt2_types.F.

◆ s_c0_c0t

type(cp_fm_type), dimension(:), allocatable qs_tddfpt2_types::tddfpt_work_matrices::s_c0_c0t

S * \rho_0(spin)

Definition at line 120 of file qs_tddfpt2_types.F.

◆ evects_sub

type(cp_fm_type), dimension(:, :), allocatable qs_tddfpt2_types::tddfpt_work_matrices::evects_sub

evects_sub(1:nspins, 1:nstates): a copy of the last 'nstates' trial vectors distributed across parallel (sub)groups. Here 'nstates' is the number of requested excited states which is typically much smaller than the total number of Krylov's vectors. Allocated only if the number of parallel groups > 1, otherwise we use the original globally distributed vectors. evects_sub(spin, state) == null() means that the trial vector is assigned to a different (sub)group

Definition at line 129 of file qs_tddfpt2_types.F.

◆ aop_evects_sub

type(cp_fm_type), dimension(:, :), allocatable qs_tddfpt2_types::tddfpt_work_matrices::aop_evects_sub

action of TDDFPT operator on trial vectors distributed across parallel (sub)groups

Definition at line 131 of file qs_tddfpt2_types.F.

◆ rho_ao_orb_fm_sub

type(cp_fm_type), pointer qs_tddfpt2_types::tddfpt_work_matrices::rho_ao_orb_fm_sub

electron density expressed in terms of atomic orbitals using primary basis set

Definition at line 133 of file qs_tddfpt2_types.F.

◆ rho_ao_aux_fit_fm_sub

type(cp_fm_type), pointer qs_tddfpt2_types::tddfpt_work_matrices::rho_ao_aux_fit_fm_sub

electron density expressed in terms of atomic orbitals using auxiliary basis set; can be seen as a group-specific version of the matrix 'admm_typework_aux_aux'

Definition at line 139 of file qs_tddfpt2_types.F.

◆ wfm_aux_orb_sub

type(cp_fm_type), pointer qs_tddfpt2_types::tddfpt_work_matrices::wfm_aux_orb_sub

group-specific version of the matrix 'admm_typework_aux_orb' with shape [nao_aux x nao]

Definition at line 141 of file qs_tddfpt2_types.F.

◆ a_ia_munu_sub

type(dbcsr_p_type), dimension(:), pointer qs_tddfpt2_types::tddfpt_work_matrices::a_ia_munu_sub

sparse matrix with shape [nao x nao] distributed across subgroups; Aop_evects_sub(spin,:) = A_ia_munu_sub(spin) * mos_occ(spin)

Definition at line 147 of file qs_tddfpt2_types.F.

◆ rho_orb_struct_sub

type(qs_rho_type), pointer qs_tddfpt2_types::tddfpt_work_matrices::rho_orb_struct_sub

electron density in terms of primary basis set

Definition at line 152 of file qs_tddfpt2_types.F.

◆ rho_xc_struct_sub

type(qs_rho_type), pointer qs_tddfpt2_types::tddfpt_work_matrices::rho_xc_struct_sub

electron density for XC in GAPW_XC

Definition at line 154 of file qs_tddfpt2_types.F.

◆ rho_aux_fit_struct_sub

type(qs_rho_type), pointer qs_tddfpt2_types::tddfpt_work_matrices::rho_aux_fit_struct_sub

electron density in terms of auxiliary basis set

Definition at line 156 of file qs_tddfpt2_types.F.

◆ a_ia_rspace_sub

type(pw_r3d_rs_type), dimension(:), pointer qs_tddfpt2_types::tddfpt_work_matrices::a_ia_rspace_sub

group-specific copy of a Coulomb/xc-potential on a real-space grid

Definition at line 158 of file qs_tddfpt2_types.F.

◆ wpw_gspace_sub

type(pw_c1d_gs_type), dimension(:), pointer qs_tddfpt2_types::tddfpt_work_matrices::wpw_gspace_sub

group-specific copy of a reciprocal-space grid

Definition at line 160 of file qs_tddfpt2_types.F.

◆ wpw_rspace_sub

type(pw_r3d_rs_type), dimension(:), pointer qs_tddfpt2_types::tddfpt_work_matrices::wpw_rspace_sub

group-specific copy of a real-space grid

Definition at line 162 of file qs_tddfpt2_types.F.

◆ wpw_tau_rspace_sub

type(pw_r3d_rs_type), dimension(:), pointer qs_tddfpt2_types::tddfpt_work_matrices::wpw_tau_rspace_sub

group-specific copy of a real-space grid for the kinetic energy density

Definition at line 164 of file qs_tddfpt2_types.F.

◆ fxc_rspace_sub

type(pw_r3d_rs_type), dimension(:), pointer qs_tddfpt2_types::tddfpt_work_matrices::fxc_rspace_sub

Definition at line 168 of file qs_tddfpt2_types.F.

◆ hfx_fm_ao_ao

type(cp_fm_type), pointer qs_tddfpt2_types::tddfpt_work_matrices::hfx_fm_ao_ao

globally distributed version of the matrix 'rho_ao_orb_fm_sub' to store the electron density

Definition at line 173 of file qs_tddfpt2_types.F.

◆ hfx_rho_ao_symm

type(dbcsr_p_type), dimension(:), pointer qs_tddfpt2_types::tddfpt_work_matrices::hfx_rho_ao_symm

sparse matrix to store the electron density in terms of auxiliary (ADMM calculation) or primary (regular calculation) basis set

Definition at line 176 of file qs_tddfpt2_types.F.

◆ hfx_rho_ao_asymm

type(dbcsr_p_type), dimension(:), pointer qs_tddfpt2_types::tddfpt_work_matrices::hfx_rho_ao_asymm

Definition at line 176 of file qs_tddfpt2_types.F.

◆ hfx_hmat_symm

type(dbcsr_p_type), dimension(:), pointer qs_tddfpt2_types::tddfpt_work_matrices::hfx_hmat_symm

exact exchange expressed in terms of auxiliary or primary basis set

Definition at line 178 of file qs_tddfpt2_types.F.

◆ hfx_hmat_asymm

type(dbcsr_p_type), dimension(:), pointer qs_tddfpt2_types::tddfpt_work_matrices::hfx_hmat_asymm

Definition at line 178 of file qs_tddfpt2_types.F.

◆ hfxsr_fm_ao_ao

type(cp_fm_type), pointer qs_tddfpt2_types::tddfpt_work_matrices::hfxsr_fm_ao_ao

SR exact exchage matrices.

Definition at line 180 of file qs_tddfpt2_types.F.

◆ hfxsr_rho_ao_symm

type(dbcsr_p_type), dimension(:), pointer qs_tddfpt2_types::tddfpt_work_matrices::hfxsr_rho_ao_symm

Definition at line 181 of file qs_tddfpt2_types.F.

◆ hfxsr_rho_ao_asymm

type(dbcsr_p_type), dimension(:), pointer qs_tddfpt2_types::tddfpt_work_matrices::hfxsr_rho_ao_asymm

Definition at line 181 of file qs_tddfpt2_types.F.

◆ hfxsr_hmat_symm

type(dbcsr_p_type), dimension(:), pointer qs_tddfpt2_types::tddfpt_work_matrices::hfxsr_hmat_symm

Definition at line 182 of file qs_tddfpt2_types.F.

◆ hfxsr_hmat_asymm

type(dbcsr_p_type), dimension(:), pointer qs_tddfpt2_types::tddfpt_work_matrices::hfxsr_hmat_asymm

Definition at line 182 of file qs_tddfpt2_types.F.

◆ gamma_exchange

type(dbcsr_p_type), dimension(:), pointer qs_tddfpt2_types::tddfpt_work_matrices::gamma_exchange

Definition at line 187 of file qs_tddfpt2_types.F.

◆ ctransformed

type(cp_fm_type), dimension(:), pointer qs_tddfpt2_types::tddfpt_work_matrices::ctransformed

Definition at line 189 of file qs_tddfpt2_types.F.

◆ shalf

type(dbcsr_type), pointer qs_tddfpt2_types::tddfpt_work_matrices::shalf

Definition at line 191 of file qs_tddfpt2_types.F.

◆ s_eigenvalues

real(kind=dp), dimension(:), pointer qs_tddfpt2_types::tddfpt_work_matrices::s_eigenvalues

Definition at line 193 of file qs_tddfpt2_types.F.

◆ s_eigenvectors

type(cp_fm_type), pointer qs_tddfpt2_types::tddfpt_work_matrices::s_eigenvectors

Definition at line 194 of file qs_tddfpt2_types.F.

◆ slambda

type(cp_fm_type), pointer qs_tddfpt2_types::tddfpt_work_matrices::slambda

Definition at line 195 of file qs_tddfpt2_types.F.

◆ ewald_env

type(ewald_environment_type), pointer qs_tddfpt2_types::tddfpt_work_matrices::ewald_env

Definition at line 197 of file qs_tddfpt2_types.F.

◆ ewald_pw

type(ewald_pw_type), pointer qs_tddfpt2_types::tddfpt_work_matrices::ewald_pw

Definition at line 198 of file qs_tddfpt2_types.F.

◆ hartree_local

type(hartree_local_type), pointer qs_tddfpt2_types::tddfpt_work_matrices::hartree_local

GAPW local atomic grids.

Definition at line 200 of file qs_tddfpt2_types.F.

◆ local_rho_set

type(local_rho_type), pointer qs_tddfpt2_types::tddfpt_work_matrices::local_rho_set

Definition at line 201 of file qs_tddfpt2_types.F.

◆ local_rho_set_admm

type(local_rho_type), pointer qs_tddfpt2_types::tddfpt_work_matrices::local_rho_set_admm

Definition at line 202 of file qs_tddfpt2_types.F.

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

qs_tddfpt2_types.F

Data Fields