(git:c5411e0)
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calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core hamiltonian and energy are up to date. More...
Data Fields | |
logical | rho_changed = .TRUE. |
logical | potential_changed = .TRUE. |
logical | forces_up_to_date = .FALSE. |
logical | complex_ks = .FALSE. |
integer | n_evals = 0 |
type(pw_r3d_rs_type), pointer | v_hartree_rspace => Null() |
type(kpoint_transitional_type) | matrix_ks |
type(kpoint_transitional_type) | matrix_s |
type(kpoint_transitional_type) | kinetic |
type(kpoint_transitional_type) | matrix_h |
type(kpoint_transitional_type) | matrix_w |
type(kpoint_transitional_type) | matrix_vxc |
type(kpoint_transitional_type) | matrix_s_ri_aux |
type(kpoint_transitional_type) | matrix_ks_im |
type(kpoint_transitional_type) | matrix_h_im |
type(dbcsr_p_type), dimension(:), pointer | matrix_p_mp2 => Null() |
type(dbcsr_p_type), dimension(:), pointer | matrix_p_mp2_admm => Null() |
type(qs_rho_type), pointer | rho => Null() |
type(qs_rho_type), pointer | rho_xc => Null() |
type(pw_r3d_rs_type), pointer | vppl => Null() |
type(pw_r3d_rs_type), pointer | rho_nlcc => Null() |
type(pw_c1d_gs_type), pointer | rho_nlcc_g => Null() |
type(pw_c1d_gs_type), pointer | rho_core => NULL() |
type(pw_r3d_rs_type), pointer | vee => NULL() |
integer | neighbor_list_id = -1 |
type(neighbor_list_set_p_type), dimension(:), pointer | sab_orb => Null() |
type(neighbor_list_set_p_type), dimension(:), pointer | sac_ae => Null() |
type(neighbor_list_set_p_type), dimension(:), pointer | sac_ppl => Null() |
type(neighbor_list_set_p_type), dimension(:), pointer | sac_lri => Null() |
type(neighbor_list_set_p_type), dimension(:), pointer | sap_ppnl => Null() |
type(neighbor_list_set_p_type), dimension(:), pointer | sap_oce => Null() |
type(neighbor_list_set_p_type), dimension(:), pointer | sab_se => Null() |
type(neighbor_list_set_p_type), dimension(:), pointer | sab_vdw => Null() |
type(neighbor_list_set_p_type), dimension(:), pointer | sab_scp => Null() |
type(neighbor_list_set_p_type), dimension(:), pointer | sab_tbe => Null() |
type(neighbor_list_set_p_type), dimension(:), pointer | sab_xtbe => Null() |
type(neighbor_list_set_p_type), dimension(:), pointer | sab_core => Null() |
type(neighbor_list_set_p_type), dimension(:), pointer | sab_xb => Null() |
type(neighbor_list_set_p_type), dimension(:), pointer | sab_xtb_nonbond => Null() |
type(neighbor_list_set_p_type), dimension(:), pointer | sab_all => Null() |
type(neighbor_list_set_p_type), dimension(:), pointer | sab_lrc => Null() |
type(neighbor_list_set_p_type), dimension(:), pointer | sab_almo => Null() |
type(neighbor_list_set_p_type), dimension(:), pointer | sab_kp => Null() |
type(neighbor_list_set_p_type), dimension(:), pointer | sab_kp_nosym => Null() |
type(task_list_type), pointer | task_list => Null() |
type(task_list_type), pointer | task_list_soft => Null() |
type(kpoint_type), pointer | kpoints => Null() |
type(qs_subsys_type), pointer | subsys => Null() |
type(dft_control_type), pointer | dft_control => Null() |
type(dbcsr_distribution_type), pointer | dbcsr_dist => Null() |
type(distribution_2d_type), pointer | distribution_2d => Null() |
type(pw_env_type), pointer | pw_env => Null() |
type(mp_para_env_type), pointer | para_env => Null() |
type(cp_blacs_env_type), pointer | blacs_env => Null() |
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core hamiltonian and energy are up to date.
s_mstruct_changed | if the sparsity structure of s in qs_env where this ks_env lives has changed |
rho_changed | if the rho stored in the qs_env has changed |
forces_up_to_date | if the forces are up to date |
potential_changed | if some external potential changed (such as due to the constraint) |
matrix_h | core hamiltonian (matrix_h(1)), if needed by the calculation also its derivatives wrt. x,y, and z (matrix_h(2:4)) |
matrix_ks | Khon-Sham matrix (filtered by the structure of S). with LSD an array with the different orbitals |
matrix_s | the overlap matrix (matrix_s(1)), if needed by the calculation also its derivatives wrt. x,y, and z (matrix_s(2:4)) |
kinetic | kinetic part of h |
rho | the (old) density, in various representations (ao+grid) |
rho_xc | the (old) soft density, used for the GAPW_XC method only |
rho_core | a grid with the charges of the cores of the atoms in the reciprocal (g) space |
vppl | a realspace grid with the local pseudopotential |
vee | a realspace grid with the external electrostatic potential |
neighbor_list_id | the current version of the neighbor_list |
sab_orb,sac_ae,sac_ppl,sac_lri,sap_ppnl | neighbor lists for the calculation of the core Hamiltonian matrix |
sap_oce | neighbor lists for the calculation of the expansion coefficients of the local atomic densities rho1_hard and rho1_soft |
sab_se | neighbor lists for the calculation of the 2 centers hartree term in semi-empirical methods |
sac_tbe | neighbor lists for the calculation of the tight binding Ewald terms (DFTB) |
sab_core | neighbor lists for the calculation of the core interactions |
sab_xb | neighbor lists for the calculation of the XB interactions in xTB |
sab_xtb_nonbond | neighbor lists for the calculation of the nonbonded interactions in xTB |
sab_all | neighbor lists for the calculation of the matrix element of non-symmetric operators |
sab_vdw | neighbor lists for the calculation of dispersion interactions |
sab_scp | neighbor lists for the calculation of self-consistent polarization |
sab_almo | neighbor lists to create ALMO delocalization template |
sab_kp | neighbor lists to create kp image cell lists |
sab_kp_nosym | neighbor lists to create kp image cell lists, non-symmetric |
kpoints | information on the kpoints used |
subsys | the particles, molecules,... of this environment |
dft_control | object that contains the values of various parameters relevant to a dft calculation |
distribution_2d | distribution of the atom pairs between the processors |
Definition at line 135 of file qs_ks_types.F.
logical qs_ks_types::qs_ks_env_type::rho_changed = .TRUE. |
Definition at line 137 of file qs_ks_types.F.
logical qs_ks_types::qs_ks_env_type::potential_changed = .TRUE. |
Definition at line 137 of file qs_ks_types.F.
logical qs_ks_types::qs_ks_env_type::forces_up_to_date = .FALSE. |
Definition at line 137 of file qs_ks_types.F.
logical qs_ks_types::qs_ks_env_type::complex_ks = .FALSE. |
Definition at line 137 of file qs_ks_types.F.
integer qs_ks_types::qs_ks_env_type::n_evals = 0 |
Definition at line 142 of file qs_ks_types.F.
type(pw_r3d_rs_type), pointer qs_ks_types::qs_ks_env_type::v_hartree_rspace => Null() |
Definition at line 146 of file qs_ks_types.F.
type(kpoint_transitional_type) qs_ks_types::qs_ks_env_type::matrix_ks |
Definition at line 148 of file qs_ks_types.F.
type(kpoint_transitional_type) qs_ks_types::qs_ks_env_type::matrix_s |
Definition at line 148 of file qs_ks_types.F.
type(kpoint_transitional_type) qs_ks_types::qs_ks_env_type::kinetic |
Definition at line 148 of file qs_ks_types.F.
type(kpoint_transitional_type) qs_ks_types::qs_ks_env_type::matrix_h |
Definition at line 148 of file qs_ks_types.F.
type(kpoint_transitional_type) qs_ks_types::qs_ks_env_type::matrix_w |
Definition at line 148 of file qs_ks_types.F.
type(kpoint_transitional_type) qs_ks_types::qs_ks_env_type::matrix_vxc |
Definition at line 148 of file qs_ks_types.F.
type(kpoint_transitional_type) qs_ks_types::qs_ks_env_type::matrix_s_ri_aux |
Definition at line 148 of file qs_ks_types.F.
type(kpoint_transitional_type) qs_ks_types::qs_ks_env_type::matrix_ks_im |
Definition at line 148 of file qs_ks_types.F.
type(kpoint_transitional_type) qs_ks_types::qs_ks_env_type::matrix_h_im |
Definition at line 148 of file qs_ks_types.F.
type(dbcsr_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::matrix_p_mp2 => Null() |
Definition at line 158 of file qs_ks_types.F.
type(dbcsr_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::matrix_p_mp2_admm => Null() |
Definition at line 158 of file qs_ks_types.F.
type(qs_rho_type), pointer qs_ks_types::qs_ks_env_type::rho => Null() |
Definition at line 161 of file qs_ks_types.F.
type(qs_rho_type), pointer qs_ks_types::qs_ks_env_type::rho_xc => Null() |
Definition at line 161 of file qs_ks_types.F.
type(pw_r3d_rs_type), pointer qs_ks_types::qs_ks_env_type::vppl => Null() |
Definition at line 164 of file qs_ks_types.F.
type(pw_r3d_rs_type), pointer qs_ks_types::qs_ks_env_type::rho_nlcc => Null() |
Definition at line 164 of file qs_ks_types.F.
type(pw_c1d_gs_type), pointer qs_ks_types::qs_ks_env_type::rho_nlcc_g => Null() |
Definition at line 166 of file qs_ks_types.F.
type(pw_c1d_gs_type), pointer qs_ks_types::qs_ks_env_type::rho_core => NULL() |
Definition at line 168 of file qs_ks_types.F.
type(pw_r3d_rs_type), pointer qs_ks_types::qs_ks_env_type::vee => NULL() |
Definition at line 169 of file qs_ks_types.F.
integer qs_ks_types::qs_ks_env_type::neighbor_list_id = -1 |
Definition at line 171 of file qs_ks_types.F.
type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_orb => Null() |
Definition at line 172 of file qs_ks_types.F.
type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sac_ae => Null() |
Definition at line 172 of file qs_ks_types.F.
type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sac_ppl => Null() |
Definition at line 172 of file qs_ks_types.F.
type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sac_lri => Null() |
Definition at line 172 of file qs_ks_types.F.
type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sap_ppnl => Null() |
Definition at line 172 of file qs_ks_types.F.
type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sap_oce => Null() |
Definition at line 172 of file qs_ks_types.F.
type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_se => Null() |
Definition at line 172 of file qs_ks_types.F.
type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_vdw => Null() |
Definition at line 172 of file qs_ks_types.F.
type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_scp => Null() |
Definition at line 172 of file qs_ks_types.F.
type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_tbe => Null() |
Definition at line 172 of file qs_ks_types.F.
type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_xtbe => Null() |
Definition at line 172 of file qs_ks_types.F.
type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_core => Null() |
Definition at line 172 of file qs_ks_types.F.
type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_xb => Null() |
Definition at line 172 of file qs_ks_types.F.
type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_xtb_nonbond => Null() |
Definition at line 172 of file qs_ks_types.F.
type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_all => Null() |
Definition at line 172 of file qs_ks_types.F.
type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_lrc => Null() |
Definition at line 172 of file qs_ks_types.F.
type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_almo => Null() |
Definition at line 172 of file qs_ks_types.F.
type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_kp => Null() |
Definition at line 172 of file qs_ks_types.F.
type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_kp_nosym => Null() |
Definition at line 172 of file qs_ks_types.F.
type(task_list_type), pointer qs_ks_types::qs_ks_env_type::task_list => Null() |
Definition at line 192 of file qs_ks_types.F.
type(task_list_type), pointer qs_ks_types::qs_ks_env_type::task_list_soft => Null() |
Definition at line 193 of file qs_ks_types.F.
type(kpoint_type), pointer qs_ks_types::qs_ks_env_type::kpoints => Null() |
Definition at line 195 of file qs_ks_types.F.
type(qs_subsys_type), pointer qs_ks_types::qs_ks_env_type::subsys => Null() |
Definition at line 196 of file qs_ks_types.F.
type(dft_control_type), pointer qs_ks_types::qs_ks_env_type::dft_control => Null() |
Definition at line 197 of file qs_ks_types.F.
type(dbcsr_distribution_type), pointer qs_ks_types::qs_ks_env_type::dbcsr_dist => Null() |
Definition at line 198 of file qs_ks_types.F.
type(distribution_2d_type), pointer qs_ks_types::qs_ks_env_type::distribution_2d => Null() |
Definition at line 199 of file qs_ks_types.F.
type(pw_env_type), pointer qs_ks_types::qs_ks_env_type::pw_env => Null() |
Definition at line 200 of file qs_ks_types.F.
type(mp_para_env_type), pointer qs_ks_types::qs_ks_env_type::para_env => Null() |
Definition at line 201 of file qs_ks_types.F.
type(cp_blacs_env_type), pointer qs_ks_types::qs_ks_env_type::blacs_env => Null() |
Definition at line 202 of file qs_ks_types.F.