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(git:c5411e0)
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(git:c5411e0)
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control parameters for CDFT simulations More...
Data Fields | |
| integer, dimension(:), pointer | atoms |
| integer | constraint_type |
| logical | is_fragment_constraint |
| real(kind=dp), dimension(:, :), allocatable | d_sum_const_dr |
| real(kind=dp), dimension(:), pointer | coeff |
| real(kind=dp), dimension(:, :), pointer | integrated |
| real(kind=dp), dimension(:, :, :, :), pointer | gradients |
| real(kind=dp), dimension(:, :, :, :), pointer | gradients_x |
| real(kind=dp), dimension(:, :, :, :), pointer | gradients_y |
| real(kind=dp), dimension(:, :, :, :), pointer | gradients_z |
| type(pw_r3d_rs_type), pointer | weight |
| type(pw_r3d_rs_type), dimension(:), pointer | hw_rho_atomic |
| type(pw_r3d_rs_type), dimension(:), pointer | hw_rho_atomic_dr |
| type(pw_r3d_rs_type), dimension(:), pointer | hw_rho_atomic_charge |
| type(pw_r3d_rs_type) | hw_rho_total_constraint |
| type(pw_r3d_rs_type) | hw_rho_total |
control parameters for CDFT simulations
| fragment_a_fname | filename of cube file holding the total electron density of isolated fragment a |
| fragment_b_fname | filename of cube file holding the total electron density of isolated fragment b |
| fragment_a_spin_fname | filename of cube file holding the spin difference density of isolated fragment a |
| fragment_b_spin_fname | filename of cube file holding the spin difference density of isolated fragment b |
| ref_count | the ref count |
| need_pot | logical which determines if the Becke potential needs to be built |
| save_pot | logical which determines if the Becke potential should be saved until forces have been evaluated |
| atomic_charges | flag that determines if atomic CDFT charges should be computed |
| total_steps | counter to keep track of the total number of SCF steps |
| type | the type of CDFT constraint to use |
| precond_freq | preconditioner can be used if SCF converged in less than precond_freq steps |
| nreused | determines how many times the current OT preconditioner has been reused |
| max_reuse | the same preconditioner can be used a maximum of max_reuse times |
| purge_freq | determines how large nbad_conv can grow before purging the wfn/constraint history |
| nbad_conv | a running counter keeping track of the number of CDFT SCF loops when the first CDFT SCF iteration required more than 1 outer SCF loop. Reset when convergence is smooth |
| purge_offset | purging is only allowed when more than purge_offset steps have passed since last purge |
| istep | a counter to keep track of how many steps have passed since the last purge |
| ienergy | a counter tracking the total number of CDFT energy evaluations |
| natoms | the total number of atoms included in constraint/dummy atom groups |
| atoms | list of constraint atoms |
| need_pot | logical which determines if the constraint potential needs to be built |
| save_pot | logical which determines if the constraint potential should be saved until forces have been evaluated |
| do_et | logical which determines if a ET coupling calculation was requested |
| reuse_precond | logical which determines if a preconditioner can be reused |
| purge_history | logical which determines if the wfn/constraint history can be purged |
| should_purge | logical which determines if purging should take place after this CDFT SCF loop |
| calculate_metric | logical which determines if the ET coupling reliability metric is computed |
| fragment_density | use isolated fragment densities as a reference for the constraint |
| fragments_integrated | logical to determine if the fragment densities have been integrated |
| flip_fragment | should the spin difference density of the either fragment be flipped |
| transfer_pot | logical which determines if constraint should be saved for reuse later |
| external_control | logical which determines if the constraint has already been built in a mixed_env that holds multiple CDFT states |
| first_iteration | a flag to mark the first iteration for printing of additional data |
| print_weight | logical which determines if CDFT weight functions should be saved to a file |
| in_memory | logical which determines if the gradients of the Becke potential should be |
| is_constraint | list of logicals which determines if an atom is included in a constraint group |
| strength | Lagrangian multipliers of the constraints |
| target | target values of the constraints |
| value | integrated values of the constraints |
| charges_fragment | atomic partial charges computed from the isolated fragment densities |
| becke_control | control parameters for Becke constraints |
| group | container for atom groups each defining their own constraint |
| occupations | occupation numbers in case non-uniform MO occupation (for do_et) |
| mo_coeff | save the MO coeffs (for do_et) |
| matrix_s | save the overlap matrix (for do_et) |
| wmat | matrix representation of the weight function (for do_et) |
| matrix_p | save the density matrix (for calculate_metric) |
| hirshfeld_control | control parameters for Hirshfeld constraints |
| constraint_control | the outer_scf_control_type for the CDFT constraints |
| ot_control | the outer_scf_control_type for OT where data is stashed when outside the OT outer loop |
| charge | atomic CDFT real space potentials needed to calculate CDFT charges |
| fragments | container for isolated fragment densities read from cube files |
| constraint | holds information about the CDFT SCF loop |
Definition at line 186 of file qs_cdft_types.F.
| integer, dimension(:), pointer qs_cdft_types::cdft_group_type::atoms |
Definition at line 188 of file qs_cdft_types.F.
| integer qs_cdft_types::cdft_group_type::constraint_type |
Definition at line 190 of file qs_cdft_types.F.
| logical qs_cdft_types::cdft_group_type::is_fragment_constraint |
Definition at line 192 of file qs_cdft_types.F.
| real(kind=dp), dimension(:, :), allocatable qs_cdft_types::cdft_group_type::d_sum_const_dr |
Definition at line 195 of file qs_cdft_types.F.
| real(kind=dp), dimension(:), pointer qs_cdft_types::cdft_group_type::coeff |
Definition at line 198 of file qs_cdft_types.F.
| real(kind=dp), dimension(:, :), pointer qs_cdft_types::cdft_group_type::integrated |
Definition at line 200 of file qs_cdft_types.F.
| real(kind=dp), dimension(:, :, :, :), pointer qs_cdft_types::cdft_group_type::gradients |
Definition at line 203 of file qs_cdft_types.F.
| real(kind=dp), dimension(:, :, :, :), pointer qs_cdft_types::cdft_group_type::gradients_x |
Definition at line 205 of file qs_cdft_types.F.
| real(kind=dp), dimension(:, :, :, :), pointer qs_cdft_types::cdft_group_type::gradients_y |
Definition at line 207 of file qs_cdft_types.F.
| real(kind=dp), dimension(:, :, :, :), pointer qs_cdft_types::cdft_group_type::gradients_z |
Definition at line 209 of file qs_cdft_types.F.
| type(pw_r3d_rs_type), pointer qs_cdft_types::cdft_group_type::weight |
Definition at line 212 of file qs_cdft_types.F.
| type(pw_r3d_rs_type), dimension(:), pointer qs_cdft_types::cdft_group_type::hw_rho_atomic |
Definition at line 213 of file qs_cdft_types.F.
| type(pw_r3d_rs_type), dimension(:), pointer qs_cdft_types::cdft_group_type::hw_rho_atomic_dr |
Definition at line 214 of file qs_cdft_types.F.
| type(pw_r3d_rs_type), dimension(:), pointer qs_cdft_types::cdft_group_type::hw_rho_atomic_charge |
Definition at line 215 of file qs_cdft_types.F.
| type(pw_r3d_rs_type) qs_cdft_types::cdft_group_type::hw_rho_total_constraint |
Definition at line 216 of file qs_cdft_types.F.
| type(pw_r3d_rs_type) qs_cdft_types::cdft_group_type::hw_rho_total |
Definition at line 217 of file qs_cdft_types.F.
1.9.8