(git:c5411e0)
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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 |
Set of temporary ("work") matrices.
Definition at line 110 of file qs_tddfpt2_types.F.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
type(dbcsr_p_type), dimension(:), pointer qs_tddfpt2_types::tddfpt_work_matrices::gamma_exchange |
Definition at line 187 of file qs_tddfpt2_types.F.
type(cp_fm_type), dimension(:), pointer qs_tddfpt2_types::tddfpt_work_matrices::ctransformed |
Definition at line 189 of file qs_tddfpt2_types.F.
type(dbcsr_type), pointer qs_tddfpt2_types::tddfpt_work_matrices::shalf |
Definition at line 191 of file qs_tddfpt2_types.F.
real(kind=dp), dimension(:), pointer qs_tddfpt2_types::tddfpt_work_matrices::s_eigenvalues |
Definition at line 193 of file qs_tddfpt2_types.F.
type(cp_fm_type), pointer qs_tddfpt2_types::tddfpt_work_matrices::s_eigenvectors |
Definition at line 194 of file qs_tddfpt2_types.F.
type(cp_fm_type), pointer qs_tddfpt2_types::tddfpt_work_matrices::slambda |
Definition at line 195 of file qs_tddfpt2_types.F.
type(ewald_environment_type), pointer qs_tddfpt2_types::tddfpt_work_matrices::ewald_env |
Definition at line 197 of file qs_tddfpt2_types.F.
type(ewald_pw_type), pointer qs_tddfpt2_types::tddfpt_work_matrices::ewald_pw |
Definition at line 198 of file qs_tddfpt2_types.F.
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.
type(local_rho_type), pointer qs_tddfpt2_types::tddfpt_work_matrices::local_rho_set |
Definition at line 201 of file qs_tddfpt2_types.F.
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.