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cp_control_types.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2021 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Defines control structures, which contain the parameters and the
!> settings for the DFT-based calculations.
! **************************************************************************************************
MODULE cp_control_types
USE cp_fm_types, ONLY: cp_fm_p_type,&
cp_fm_release
USE input_constants, ONLY: do_full_density
USE kinds, ONLY: default_path_length,&
default_string_length,&
dp
USE pair_potential_types, ONLY: pair_potential_p_release,&
pair_potential_p_type
USE qs_cdft_types, ONLY: cdft_control_create,&
cdft_control_release,&
cdft_control_type
USE xas_control, ONLY: xas_control_release,&
xas_control_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
! **************************************************************************************************
! \brief Control parameters for pw grids
! **************************************************************************************************
TYPE pw_grid_option
LOGICAL :: spherical
LOGICAL :: fullspace
INTEGER, DIMENSION(2) :: distribution_layout
INTEGER :: blocked
END TYPE pw_grid_option
! **************************************************************************************************
! \brief Control parameters for REAL_TIME_PROPAGATION calculations
! **************************************************************************************************
TYPE rtp_control_type
LOGICAL :: converged
REAL(KIND=dp) :: eps_ener
INTEGER :: max_iter
INTEGER :: mat_exp
INTEGER :: propagator
LOGICAL :: fixed_ions
INTEGER :: initial_wfn
REAL(dp) :: eps_exp
LOGICAL :: initial_step
LOGICAL :: hfx_redistribute
INTEGER :: aspc_order
INTEGER :: sc_check_start
LOGICAL :: apply_delta_pulse
LOGICAL :: periodic
LOGICAL :: linear_scaling
LOGICAL :: write_restart
INTEGER :: mcweeny_max_iter
INTEGER :: acc_ref
REAL(dp) :: mcweeny_eps
INTEGER, DIMENSION(3) :: delta_pulse_direction
REAL(KIND=dp) :: delta_pulse_scale
END TYPE rtp_control_type
! **************************************************************************************************
! \brief Control parameters for DFTB calculations
! **************************************************************************************************
TYPE dftb_control_type
LOGICAL :: self_consistent
LOGICAL :: orthogonal_basis
LOGICAL :: dispersion
INTEGER :: dispersion_type
LOGICAL :: dftb3_diagonal
LOGICAL :: hb_sr_damp
REAL(KIND=dp) :: hb_sr_para
REAL(KIND=dp) :: eps_disp
REAL(KIND=dp) :: epscn
REAL(KIND=dp) :: rcdisp
REAL(KIND=dp), DIMENSION(3) :: sd3
LOGICAL :: do_ewald
CHARACTER(LEN=default_path_length) :: sk_file_path
CHARACTER(LEN=default_path_length) :: sk_file_list
CHARACTER(LEN=default_string_length), &
DIMENSION(:, :), POINTER :: sk_pair_list
CHARACTER(LEN=default_path_length) :: uff_force_field
CHARACTER(LEN=default_path_length) :: dispersion_parameter_file
END TYPE dftb_control_type
! **************************************************************************************************
! \brief Control parameters for xTB calculations
! **************************************************************************************************
TYPE xtb_control_type
!
LOGICAL :: do_ewald
!
INTEGER :: sto_ng
INTEGER :: h_sto_ng
!
CHARACTER(LEN=default_path_length) :: parameter_file_path
CHARACTER(LEN=default_path_length) :: parameter_file_name
!
CHARACTER(LEN=default_path_length) :: dispersion_parameter_file
REAL(KIND=dp) :: epscn
REAL(KIND=dp) :: rcdisp
REAL(KIND=dp) :: s6, s8
REAL(KIND=dp) :: a1, a2
!
REAL(KIND=dp) :: ks, kp, kd, ksp, k2sh
REAL(KIND=dp) :: kg, kf
REAL(KIND=dp) :: kcns, kcnp, kcnd
REAL(KIND=dp) :: ken
REAL(KIND=dp) :: kxr, kx2
!
LOGICAL :: xb_interaction
LOGICAL :: do_nonbonded
LOGICAL :: coulomb_interaction
LOGICAL :: tb3_interaction
LOGICAL :: check_atomic_charges
!
REAL(KIND=dp) :: xb_radius
!
CHARACTER(LEN=default_string_length), &
DIMENSION(:, :), POINTER :: kab_param
INTEGER, DIMENSION(:, :), POINTER :: kab_types
INTEGER :: kab_nval
REAL, DIMENSION(:), POINTER :: kab_vals
!
TYPE(pair_potential_p_type), POINTER :: nonbonded
END TYPE xtb_control_type
! **************************************************************************************************
! \brief Control parameters for semi empirical calculations
! **************************************************************************************************
TYPE semi_empirical_control_type
LOGICAL :: orthogonal_basis
LOGICAL :: analytical_gradients
LOGICAL :: force_kdsod_EX
LOGICAL :: do_ewald, do_ewald_r3, do_ewald_gks
INTEGER :: integral_screening, periodic_type
INTEGER :: max_multipole
INTEGER :: ga_ncells
REAL(KIND=dp) :: delta
! Dispersion pair potential
LOGICAL :: dispersion
REAL(KIND=dp) :: rcdisp
REAL(KIND=dp) :: epscn
REAL(KIND=dp), DIMENSION(3) :: sd3
CHARACTER(LEN=default_path_length) :: dispersion_parameter_file
! Parameters controlling the evaluation of the integrals
REAL(KIND=dp) :: cutoff_lrc, taper_lrc, range_lrc
REAL(KIND=dp) :: cutoff_cou, taper_cou, range_cou
REAL(KIND=dp) :: cutoff_exc, taper_exc, range_exc
REAL(KIND=dp) :: taper_scr, range_scr
END TYPE semi_empirical_control_type
! **************************************************************************************************
! \brief Control parameters for GAPW method within QUICKSTEP ***
! **************************************************************************************************
TYPE gapw_control_type
REAL(KIND=dp) :: eps_fit, &
eps_iso, &
eps_Vrho0, &
eps_svd, &
eps_cpc
INTEGER :: ladd_rho0, &
lmax_rho0, &
lmax_sphere, &
quadrature
LOGICAL :: lrho1_eq_lrho0
LOGICAL :: alpha0_hard_from_input, &
force_paw, &
non_paw_atoms, &
nopaw_as_gpw
REAL(KIND=dp) :: alpha0_hard
REAL(KIND=dp) :: max_rad_local
END TYPE gapw_control_type
! **************************************************************************************************
! \brief parameters for calculations involving a time dependent electric field
! **************************************************************************************************
TYPE efield_type
REAL(KIND=dp) :: actual_time
REAL(KIND=dp), DIMENSION(:), POINTER :: polarisation
INTEGER :: envelop_id
REAL(KIND=dp), DIMENSION(:), POINTER :: envelop_r_vars
INTEGER, DIMENSION(:), POINTER :: envelop_i_vars
REAL(KIND=dp) :: strength
REAL(KIND=dp) :: phase_offset
REAL(KIND=dp) :: wavelength
END TYPE efield_type
TYPE efield_p_type
TYPE(efield_type), POINTER :: efield
END TYPE efield_p_type
! **************************************************************************************************
! \brief parameters for calculations involving a time dependent electric field
! **************************************************************************************************
TYPE period_efield_type
LOGICAL :: displacement_field
REAL(KIND=dp), DIMENSION(3) :: polarisation
REAL(KIND=dp), DIMENSION(3) :: d_filter
REAL(KIND=dp) :: strength
END TYPE period_efield_type
! **************************************************************************************************
! \brief some parameters useful for mulliken_restraints
! **************************************************************************************************
TYPE mulliken_restraint_type
INTEGER :: ref_count
REAL(KIND=dp) :: strength
REAL(KIND=dp) :: TARGET
INTEGER :: natoms
INTEGER, POINTER, DIMENSION(:) :: atoms
END TYPE mulliken_restraint_type
! **************************************************************************************************
! \brief some parameters useful for ddapc_restraints
! **************************************************************************************************
TYPE ddapc_restraint_type
INTEGER :: ref_count
REAL(KIND=dp) :: strength
REAL(KIND=dp) :: TARGET
REAL(KIND=dp) :: ddapc_order_p
INTEGER :: functional_form
INTEGER :: natoms
INTEGER, POINTER, DIMENSION(:) :: atoms
REAL(KIND=dp), POINTER, DIMENSION(:) :: coeff
INTEGER :: density_type
END TYPE ddapc_restraint_type
! **************************************************************************************************
! \brief provides a vector of pointers to ddapc_restraint_type
! **************************************************************************************************
TYPE ddapc_restraint_p_type
TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
END TYPE ddapc_restraint_p_type
! **************************************************************************************************
! \brief some parameters useful for s2_restraints
! **************************************************************************************************
TYPE s2_restraint_type
INTEGER :: ref_count
REAL(KIND=dp) :: strength
REAL(KIND=dp) :: TARGET
REAL(KIND=dp) :: s2_order_p
INTEGER :: functional_form
END TYPE s2_restraint_type
! **************************************************************************************************
! \brief some parameters useful for auxiliary density matrix method
! **************************************************************************************************
TYPE admm_block_type
INTEGER, DIMENSION(:), ALLOCATABLE :: list
END TYPE admm_block_type
TYPE admm_control_type
REAL(KIND=dp) :: eps_filter
INTEGER :: purification_method
INTEGER :: method
LOGICAL :: charge_constrain
INTEGER :: scaling_model
INTEGER :: aux_exch_func
LOGICAL :: aux_exch_func_param
REAL(KIND=dp), DIMENSION(3) :: aux_x_param
TYPE(admm_block_type), DIMENSION(:), &
ALLOCATABLE :: blocks
END TYPE admm_control_type
! **************************************************************************************************
! \brief Parameters for external potential
! **************************************************************************************************
TYPE expot_control_type
LOGICAL :: read_from_cube
LOGICAL :: maxwell_solver
LOGICAL :: static
REAL(KIND=dp) :: scaling_factor
END TYPE expot_control_type
! **************************************************************************************************
! \brief Parameters useful for Maxwell equation evaluation of external potential
! **************************************************************************************************
TYPE maxwell_control_type
LOGICAL :: log_test
INTEGER :: int_test
REAL(KIND=dp) :: real_test
END TYPE maxwell_control_type
! **************************************************************************************************
! \brief Control parameters for a QUICKSTEP and KIM-GORDON calculation ***
! eps_pgf_orb: Cutoff value for the interaction of the primitive
! Gaussian-type functions (primitive basis functions).
! **************************************************************************************************
TYPE qs_control_type
INTEGER :: method_id
REAL(KIND=dp) :: eps_core_charge, &
eps_kg_orb, &
eps_pgf_orb, &
eps_ppl, &
eps_ppnl, &
eps_rho_gspace, &
eps_rho_rspace, &
eps_filter_matrix, &
eps_gvg_rspace, &
progression_factor, &
relative_cutoff
LOGICAL :: do_almo_scf
LOGICAL :: do_ls_scf
LOGICAL :: do_kg
LOGICAL :: commensurate_mgrids
LOGICAL :: realspace_mgrids
LOGICAL :: gapw, gapw_xc, gpw, pao
LOGICAL :: lrigpw, rigpw
LOGICAL :: lri_optbas
LOGICAL :: ofgpw
LOGICAL :: dftb
LOGICAL :: xtb
LOGICAL :: semi_empirical
LOGICAL :: mulliken_restraint
LOGICAL :: ddapc_restraint
LOGICAL :: ddapc_restraint_is_spin
LOGICAL :: ddapc_explicit_potential
LOGICAL :: cdft
LOGICAL :: et_coupling_calc
LOGICAL :: s2_restraint
INTEGER :: do_ppl_method
INTEGER :: wf_interpolation_method_nr
INTEGER :: wf_extrapolation_order
REAL(KIND=dp) :: cutoff
REAL(KIND=dp), DIMENSION(:), POINTER :: e_cutoff
TYPE(mulliken_restraint_type), &
POINTER :: mulliken_restraint_control
TYPE(ddapc_restraint_p_type), &
DIMENSION(:), POINTER :: ddapc_restraint_control
TYPE(cdft_control_type), POINTER :: cdft_control
TYPE(s2_restraint_type), POINTER :: s2_restraint_control
TYPE(dftb_control_type), POINTER :: dftb_control
TYPE(xtb_control_type), POINTER :: xtb_control
TYPE(semi_empirical_control_type), &
POINTER :: se_control
TYPE(gapw_control_type), POINTER :: gapw_control
TYPE(pw_grid_option) :: pw_grid_opt
LOGICAL :: skip_load_balance_distributed
! Types of subsystems for embedding
LOGICAL :: ref_embed_subsys
LOGICAL :: cluster_embed_subsys
LOGICAL :: high_level_embed_subsys
LOGICAL :: dfet_embedded
LOGICAL :: dmfet_embedded
END TYPE qs_control_type
! **************************************************************************************************
! \brief Control parameters for the SCCS models
! **************************************************************************************************
TYPE sccs_control_type
LOGICAL :: sccs_activated
INTEGER :: derivative_method, &
max_iter, &
method_id, &
ref_count
REAL(KIND=dp) :: alpha_solvent, &
beta, &
beta_solvent, &
delta_rho, &
eps_sccs, &
eps_scf, &
epsilon_solvent, &
gamma_solvent, &
mixing, &
rho_zero, &
rho_max, &
rho_min
END TYPE sccs_control_type
! **************************************************************************************************
! \brief Control parameters for a TIME-DEPENDENT PERTURBATION calculation
! \par ATTRIBUTES
! - n_ev : number of eigenvalues to calculate
! - n_reortho : how many time to reorthogonalize (in the lanczos algorithm)
! - do_kernel : wether to evaluate the kernel (this is a debugging option)
! - res_etype : { SINGLET | TRIPLET } which excitations
! to calculate
! - lumos_eigenvalues : holds the eigenvalues of the lumos (if calculated in QS)
!
! \par NOTES
! The lumos are helpful in choosing a initial vector for the TDDFPT
! calculation, since they can be used to construct the solutions of the
! TDDFPT operator without the perturbation kernel.
! **************************************************************************************************
TYPE tddfpt_control_type
TYPE(cp_fm_p_type), DIMENSION(:), &
POINTER :: lumos
REAL(KIND=dp) :: tolerance
INTEGER :: n_ev
INTEGER :: max_kv
INTEGER :: n_restarts
INTEGER :: n_reortho
LOGICAL :: do_kernel
LOGICAL :: lsd_singlets
LOGICAL :: invert_S
LOGICAL :: precond
LOGICAL :: drho_by_collocation
LOGICAL :: use_kinetic_energy_density
INTEGER :: res_etype
INTEGER :: diag_method
INTEGER :: oe_corr
INTEGER :: sic_method_id
INTEGER :: sic_list_id
REAL(KIND=dp) :: sic_scaling_a, sic_scaling_b
REAL(KIND=dp), DIMENSION(:, :), &
POINTER :: lumos_eigenvalues
END TYPE tddfpt_control_type
! **************************************************************************************************
! \brief Control parameters for simplified Tamm Dancoff approximation (sTDA)
! \par ATTRIBUTES
! \par NOTES
! **************************************************************************************************
TYPE stda_control_type
LOGICAL :: do_ewald
REAL(KIND=dp) :: hfx_fraction
REAL(KIND=dp) :: eps_td_filter
END TYPE stda_control_type
! **************************************************************************************************
! \brief Control parameters for a Time-Dependent DFT calculation.
! **************************************************************************************************
TYPE tddfpt2_control_type
!> compute TDDFPT excitation energies and oscillator strengths
LOGICAL :: enabled
!> number of excited states to converge
INTEGER :: nstates
!> maximal number of iterations to be performed
INTEGER :: niters
!> maximal number of Krylov space vectors
INTEGER :: nkvs
!> number of unoccupied (virtual) molecular orbitals to consider
INTEGER :: nlumo
!> minimal number of MPI processes to be used per excited state
INTEGER :: nprocs
!> type of kernel function/approximation to use
INTEGER :: kernel
!> options used in sTDA calculation (Kernel)
TYPE(stda_control_type) :: stda_control
!> algorithm to correct orbital energies
INTEGER :: oe_corr
!> eigenvalue shifts
REAL(KIND=dp) :: ev_shift, eos_shift
!> target accuracy
REAL(kind=dp) :: conv
!> the smallest excitation amplitude to print
REAL(kind=dp) :: min_excitation_amplitude
!> threshold which controls when two wave functions considered to be orthogonal:
!> maxabs(Ci^T * S * Cj) <= orthogonal_eps
REAL(kind=dp) :: orthogonal_eps
!> read guess wave functions from restart file if exists
LOGICAL :: is_restart
!> compute triplet excited states using spin-unpolarised molecular orbitals
LOGICAL :: rks_triplets
!
! DIPOLE_MOMENTS subsection
!
! form of the dipole operator used to compute oscillator strengths
INTEGER :: dipole_form
!> type of the reference point used for calculation of electrostatic dipole moments
INTEGER :: dipole_reference
!> user-defined reference point
REAL(kind=dp), DIMENSION(:), POINTER :: dipole_ref_point
!
! MGRID subsection
!
!> number of plain-wave grids
INTEGER :: mgrid_ngrids
!> create commensurate grids (progression factor and cutoff values of sub-grids will be ignored)
LOGICAL :: mgrid_commensurate_mgrids
!> signals that MGRID section has been explicitly given. Other mgrid_* variables
!> are not initialised when it is equal to .FALSE. as in this case the default
!> set of plain-wave grids will be used
LOGICAL :: mgrid_is_explicit
!> same as qs_control%realspace_mgrids
LOGICAL :: mgrid_realspace_mgrids
!> do not perform load balancing
LOGICAL :: mgrid_skip_load_balance
!> cutoff value at the finest grid level
REAL(kind=dp) :: mgrid_cutoff
!> cutoff at the next grid level will be smaller then the cutoff
!> at the current grid by this number of times
REAL(kind=dp) :: mgrid_progression_factor
!> cutoff that determines to which grid a particular Gaussian function will be mapped
REAL(kind=dp) :: mgrid_relative_cutoff
!> manually provided the list of cutoff values for each grid level
!> (when it is null(), the cutoff values will be assigned automatically)
REAL(kind=dp), DIMENSION(:), POINTER :: mgrid_e_cutoff
END TYPE tddfpt2_control_type
! **************************************************************************************************
! \brief Control parameters for a DFT calculation
! \par History
! 10.2019 added variables related to surface dipole correction [Soumya Ghosh]
! **************************************************************************************************
TYPE dft_control_type
TYPE(admm_control_type), POINTER :: admm_control
TYPE(period_efield_type), POINTER :: period_efield
TYPE(qs_control_type), POINTER :: qs_control
TYPE(rtp_control_type), POINTER :: rtp_control
TYPE(sccs_control_type), POINTER :: sccs_control
TYPE(tddfpt_control_type), POINTER :: tddfpt_control
TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control
TYPE(xas_control_type), POINTER :: xas_control
TYPE(expot_control_type), POINTER :: expot_control
TYPE(maxwell_control_type), POINTER :: maxwell_control
TYPE(efield_p_type), POINTER, &
DIMENSION(:) :: efield_fields
INTEGER :: nspins, &
charge, &
multiplicity, &
sic_method_id, &
ref_count, &
id_nr, &
plus_u_method_id, &
dir_surf_dip, &
nimages = 1
INTEGER :: sic_list_id
INTEGER :: auto_basis_ri_aux = 1, &
auto_basis_aux_fit = 1, &
auto_basis_lri_aux = 1, &
auto_basis_ri_hxc = 1, &
auto_basis_ri_xas = 1, &
auto_basis_ri_hfx = 1
REAL(KIND=dp) :: relax_multiplicity, &
sic_scaling_a, &
sic_scaling_b, &
pos_dir_surf_dip
LOGICAL :: do_tddfpt_calculation, &
do_xas_calculation, &
do_xas_tdp_calculation, &
drho_by_collocation, &
use_kinetic_energy_density, &
restricted, &
roks, &
uks, &
lsd, &
dft_plus_u, &
apply_efield, &
apply_efield_field, &
apply_period_efield, &
apply_external_potential, &
eval_external_potential, &
do_admm, &
do_admm_dm, &
do_admm_mo, &
smear, &
low_spin_roks, &
apply_external_density, &
read_external_density, &
apply_external_vxc, &
read_external_vxc, &
correct_surf_dip, &
surf_dip_correct_switch, &
switch_surf_dip, &
correct_el_density_dip, &
do_sccs, &
apply_embed_pot, &
apply_dmfet_pot
END TYPE dft_control_type
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_control_types'
INTEGER, SAVE :: last_dft_control_id = 0
! Public data types
PUBLIC :: dft_control_type, &
qs_control_type, &
gapw_control_type, &
tddfpt_control_type, &
tddfpt2_control_type, &
efield_type, &
mulliken_restraint_type, &
ddapc_restraint_type, &
dftb_control_type, &
xtb_control_type, &
semi_empirical_control_type, &
s2_restraint_type, &
admm_control_type, &
maxwell_control_type, &
expot_control_type, &
rtp_control_type, &
sccs_control_type, &
stda_control_type
! Public subroutines
PUBLIC :: dft_control_retain, &
dft_control_release, &
dft_control_create, &
tddfpt_control_create, &
admm_control_create, &
maxwell_control_create, &
expot_control_create, &
ddapc_control_create, &
sccs_control_create
CONTAINS
! **************************************************************************************************
!> \brief create the mulliken_restraint_type
!> \param mulliken_restraint_control ...
!> \par History
!> 02.2005 created [Joost VandeVondele]
! **************************************************************************************************
SUBROUTINE mulliken_control_create(mulliken_restraint_control)
TYPE(mulliken_restraint_type), POINTER :: mulliken_restraint_control
CPASSERT(.NOT. ASSOCIATED(mulliken_restraint_control))
ALLOCATE (mulliken_restraint_control)
mulliken_restraint_control%ref_count = 1
mulliken_restraint_control%strength = 0.1_dp
mulliken_restraint_control%target = 1.0_dp
mulliken_restraint_control%natoms = 0
NULLIFY (mulliken_restraint_control%atoms)
END SUBROUTINE mulliken_control_create
! **************************************************************************************************
!> \brief release the mulliken_restraint_type
!> \param mulliken_restraint_control ...
!> \par History
!> 02.2005 created [Joost VandeVondele]
! **************************************************************************************************
SUBROUTINE mulliken_control_release(mulliken_restraint_control)
TYPE(mulliken_restraint_type), POINTER :: mulliken_restraint_control
CPASSERT(ASSOCIATED(mulliken_restraint_control))
CPASSERT(mulliken_restraint_control%ref_count > 0)
mulliken_restraint_control%ref_count = mulliken_restraint_control%ref_count - 1
IF (mulliken_restraint_control%ref_count == 0) THEN
IF (ASSOCIATED(mulliken_restraint_control%atoms)) &
DEALLOCATE (mulliken_restraint_control%atoms)
mulliken_restraint_control%ref_count = 0
mulliken_restraint_control%strength = 0.0_dp
mulliken_restraint_control%target = 0.0_dp
mulliken_restraint_control%natoms = 0
DEALLOCATE (mulliken_restraint_control)
ENDIF
END SUBROUTINE mulliken_control_release
! **************************************************************************************************
!> \brief retain the mulliken_restraint_type
!> \param mulliken_restraint_control ...
!> \par History
!> 02.2005 created [Joost VandeVondele]
! **************************************************************************************************
SUBROUTINE mulliken_control_retain(mulliken_restraint_control)
TYPE(mulliken_restraint_type), POINTER :: mulliken_restraint_control
CPASSERT(ASSOCIATED(mulliken_restraint_control))
mulliken_restraint_control%ref_count = mulliken_restraint_control%ref_count + 1
END SUBROUTINE mulliken_control_retain
! **************************************************************************************************
!> \brief create the ddapc_restraint_type
!> \param ddapc_restraint_control ...
!> \par History
!> 02.2006 created [Joost VandeVondele]
! **************************************************************************************************
SUBROUTINE ddapc_control_create(ddapc_restraint_control)
TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
CPASSERT(.NOT. ASSOCIATED(ddapc_restraint_control))
ALLOCATE (ddapc_restraint_control)
ddapc_restraint_control%density_type = do_full_density
ddapc_restraint_control%ref_count = 1
ddapc_restraint_control%strength = 0.1_dp
ddapc_restraint_control%ddapc_order_p = 0.0_dp
ddapc_restraint_control%functional_form = -1
ddapc_restraint_control%target = 1.0_dp
ddapc_restraint_control%natoms = 0
NULLIFY (ddapc_restraint_control%atoms)
NULLIFY (ddapc_restraint_control%coeff)
END SUBROUTINE ddapc_control_create
! **************************************************************************************************
!> \brief release the ddapc_restraint_type
!> \param ddapc_restraint_control ...
!> \par History
!> 02.2006 created [Joost VandeVondele]
! **************************************************************************************************
SUBROUTINE ddapc_control_release(ddapc_restraint_control)
TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
CPASSERT(ASSOCIATED(ddapc_restraint_control))
CPASSERT(ddapc_restraint_control%ref_count > 0)
ddapc_restraint_control%ref_count = ddapc_restraint_control%ref_count - 1
IF (ddapc_restraint_control%ref_count == 0) THEN
IF (ASSOCIATED(ddapc_restraint_control%atoms)) &
DEALLOCATE (ddapc_restraint_control%atoms)
IF (ASSOCIATED(ddapc_restraint_control%coeff)) &
DEALLOCATE (ddapc_restraint_control%coeff)
ddapc_restraint_control%ref_count = 0
ddapc_restraint_control%strength = 0.0_dp
ddapc_restraint_control%target = 0.0_dp
ddapc_restraint_control%natoms = 0
DEALLOCATE (ddapc_restraint_control)
ENDIF
END SUBROUTINE ddapc_control_release
! **************************************************************************************************
!> \brief retain the ddapc_restraint_type
!> \param ddapc_restraint_control ...
!> \par History
!> 02.2006 created [Joost VandeVondele]
! **************************************************************************************************
SUBROUTINE ddapc_control_retain(ddapc_restraint_control)
TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
CPASSERT(ASSOCIATED(ddapc_restraint_control))
ddapc_restraint_control%ref_count = ddapc_restraint_control%ref_count + 1
END SUBROUTINE ddapc_control_retain
! **************************************************************************************************
!> \brief create the s2_restraint_type
!> \param s2_restraint_control ...
!> \par History
!> 03.2006 created [Joost VandeVondele]
! **************************************************************************************************
SUBROUTINE s2_control_create(s2_restraint_control)
TYPE(s2_restraint_type), POINTER :: s2_restraint_control
CPASSERT(.NOT. ASSOCIATED(s2_restraint_control))
ALLOCATE (s2_restraint_control)
s2_restraint_control%ref_count = 1
s2_restraint_control%strength = 0.1_dp
s2_restraint_control%s2_order_p = 0.0_dp
s2_restraint_control%functional_form = -1
s2_restraint_control%target = 1.0_dp
END SUBROUTINE s2_control_create
! **************************************************************************************************
!> \brief release the s2_restraint_type
!> \param s2_restraint_control ...
!> \par History
!> 03.2006 created [Joost VandeVondele]
! **************************************************************************************************
SUBROUTINE s2_control_release(s2_restraint_control)
TYPE(s2_restraint_type), POINTER :: s2_restraint_control
CPASSERT(ASSOCIATED(s2_restraint_control))
CPASSERT(s2_restraint_control%ref_count > 0)
s2_restraint_control%ref_count = s2_restraint_control%ref_count - 1
IF (s2_restraint_control%ref_count == 0) THEN
s2_restraint_control%ref_count = 0
s2_restraint_control%strength = 0.0_dp
s2_restraint_control%target = 0.0_dp
DEALLOCATE (s2_restraint_control)
ENDIF
END SUBROUTINE s2_control_release
! **************************************************************************************************
!> \brief retain the s2_restraint_type
!> \param s2_restraint_control ...
!> \par History
!> 03.2006 created [Joost VandeVondele]
! **************************************************************************************************
SUBROUTINE s2_control_retain(s2_restraint_control)
TYPE(s2_restraint_type), POINTER :: s2_restraint_control
CPASSERT(ASSOCIATED(s2_restraint_control))
s2_restraint_control%ref_count = s2_restraint_control%ref_count + 1
END SUBROUTINE s2_control_retain
! **************************************************************************************************
!> \brief allocates and perform a very basic initialization
!> \param dft_control the object to create
!> \par History
!> 02.2003 created [fawzi]
!> \author fawzi
! **************************************************************************************************
SUBROUTINE dft_control_create(dft_control)
TYPE(dft_control_type), POINTER :: dft_control
CPASSERT(.NOT. ASSOCIATED(dft_control))
ALLOCATE (dft_control)
dft_control%ref_count = 1
last_dft_control_id = last_dft_control_id + 1
dft_control%id_nr = last_dft_control_id
NULLIFY (dft_control%xas_control)
NULLIFY (dft_control%qs_control)
NULLIFY (dft_control%tddfpt_control)
NULLIFY (dft_control%tddfpt2_control)
NULLIFY (dft_control%efield_fields)
NULLIFY (dft_control%period_efield)
NULLIFY (dft_control%admm_control)
NULLIFY (dft_control%expot_control)
NULLIFY (dft_control%maxwell_control)
NULLIFY (dft_control%rtp_control)
NULLIFY (dft_control%sccs_control)
dft_control%do_sccs = .FALSE.
dft_control%apply_embed_pot = .FALSE.
dft_control%apply_dmfet_pot = .FALSE.
CALL qs_control_create(dft_control%qs_control)
CALL tddfpt2_control_create(dft_control%tddfpt2_control)
END SUBROUTINE dft_control_create
! **************************************************************************************************
!> \brief ...
!> \param dft_control ...
!> \par History
!> 02.2003 created [fawzi]
!> \author fawzi
! **************************************************************************************************
SUBROUTINE dft_control_retain(dft_control)
TYPE(dft_control_type), POINTER :: dft_control
CPASSERT(ASSOCIATED(dft_control))
CPASSERT(dft_control%ref_count > 0)
dft_control%ref_count = dft_control%ref_count + 1
END SUBROUTINE dft_control_retain
! **************************************************************************************************
!> \brief ...
!> \param dft_control ...
!> \par History
!> 02.2003 created [fawzi]
!> \author fawzi
! **************************************************************************************************
SUBROUTINE dft_control_release(dft_control)
TYPE(dft_control_type), POINTER :: dft_control
IF (ASSOCIATED(dft_control)) THEN
CPASSERT(dft_control%ref_count > 0)
dft_control%ref_count = dft_control%ref_count - 1
IF (dft_control%ref_count == 0) THEN
CALL qs_control_release(dft_control%qs_control)
CALL tddfpt_control_release(dft_control%tddfpt_control)
CALL tddfpt2_control_release(dft_control%tddfpt2_control)
CALL xas_control_release(dft_control%xas_control)
CALL admm_control_release(dft_control%admm_control)
CALL expot_control_release(dft_control%expot_control)
CALL maxwell_control_release(dft_control%maxwell_control)
CALL efield_fields_release(dft_control%efield_fields)
CALL sccs_control_release(dft_control%sccs_control)
IF (ASSOCIATED(dft_control%period_efield)) THEN
DEALLOCATE (dft_control%period_efield)
END IF
IF (ASSOCIATED(dft_control%rtp_control)) THEN
DEALLOCATE (dft_control%rtp_control)
END IF
DEALLOCATE (dft_control)
END IF
END IF
END SUBROUTINE dft_control_release
! **************************************************************************************************
!> \brief ...
!> \param gapw_control ...
! **************************************************************************************************
SUBROUTINE gapw_control_create(gapw_control)
TYPE(gapw_control_type), POINTER :: gapw_control
CPASSERT(.NOT. ASSOCIATED(gapw_control))
ALLOCATE (gapw_control)
END SUBROUTINE gapw_control_create
! **************************************************************************************************
!> \brief ...
!> \param qs_control ...
! **************************************************************************************************
SUBROUTINE qs_control_create(qs_control)
TYPE(qs_control_type), POINTER :: qs_control
CPASSERT(.NOT. ASSOCIATED(qs_control))
ALLOCATE (qs_control)
NULLIFY (qs_control%e_cutoff)
NULLIFY (qs_control%gapw_control)
NULLIFY (qs_control%mulliken_restraint_control)
NULLIFY (qs_control%ddapc_restraint_control)
NULLIFY (qs_control%s2_restraint_control)
NULLIFY (qs_control%se_control)
NULLIFY (qs_control%dftb_control)
NULLIFY (qs_control%xtb_control)
NULLIFY (qs_control%cdft_control)
NULLIFY (qs_control%ddapc_restraint_control)
CALL mulliken_control_create(qs_control%mulliken_restraint_control)
CALL s2_control_create(qs_control%s2_restraint_control)
CALL gapw_control_create(qs_control%gapw_control)
CALL se_control_create(qs_control%se_control)
CALL dftb_control_create(qs_control%dftb_control)
CALL xtb_control_create(qs_control%xtb_control)
CALL cdft_control_create(qs_control%cdft_control)
END SUBROUTINE qs_control_create
! **************************************************************************************************
!> \brief ...
!> \param qs_control ...
! **************************************************************************************************
SUBROUTINE qs_control_release(qs_control)
TYPE(qs_control_type), POINTER :: qs_control
INTEGER :: i
IF (ASSOCIATED(qs_control)) THEN
CALL mulliken_control_release(qs_control%mulliken_restraint_control)
CALL s2_control_release(qs_control%s2_restraint_control)
CALL se_control_release(qs_control%se_control)
CALL dftb_control_release(qs_control%dftb_control)
CALL xtb_control_release(qs_control%xtb_control)
CALL cdft_control_release(qs_control%cdft_control)
IF (ASSOCIATED(qs_control%e_cutoff)) THEN
DEALLOCATE (qs_control%e_cutoff)
END IF
IF (ASSOCIATED(qs_control%gapw_control)) THEN
DEALLOCATE (qs_control%gapw_control)
END IF
IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
DO i = 1, SIZE(qs_control%ddapc_restraint_control)
CALL ddapc_control_release(qs_control%ddapc_restraint_control(i)%ddapc_restraint_control)
END DO
DEALLOCATE (qs_control%ddapc_restraint_control)
END IF
DEALLOCATE (qs_control)
END IF
END SUBROUTINE qs_control_release
! **************************************************************************************************
!> \brief ...
!> \param tddfpt_control ...
! **************************************************************************************************
SUBROUTINE tddfpt_control_create(tddfpt_control)
TYPE(tddfpt_control_type), POINTER :: tddfpt_control
CPASSERT(.NOT. ASSOCIATED(tddfpt_control))
ALLOCATE (tddfpt_control)
NULLIFY (tddfpt_control%lumos)
NULLIFY (tddfpt_control%lumos_eigenvalues)
END SUBROUTINE tddfpt_control_create
! **************************************************************************************************
!> \brief ...
!> \param tddfpt_control ...
! **************************************************************************************************
SUBROUTINE tddfpt_control_release(tddfpt_control)
TYPE(tddfpt_control_type), POINTER :: tddfpt_control
INTEGER :: ispin
LOGICAL :: dummy
IF (ASSOCIATED(tddfpt_control)) THEN
IF (ASSOCIATED(tddfpt_control%lumos)) THEN
DO ispin = 1, SIZE(tddfpt_control%lumos)
CALL cp_fm_release(tddfpt_control%lumos(ispin)%matrix)
!MK the following line just avoids a crash of TDDFT runs using
!MK the sdbg version compiled with the NAG compiler when
!MK tddfpt_control%lumos is deallocated. This is most likely a
!MK compiler bug and thus the line might become obsolete
dummy = ASSOCIATED(tddfpt_control%lumos(ispin)%matrix)
END DO
DEALLOCATE (tddfpt_control%lumos)
END IF
IF (ASSOCIATED(tddfpt_control%lumos_eigenvalues)) THEN
DEALLOCATE (tddfpt_control%lumos_eigenvalues)
END IF
DEALLOCATE (tddfpt_control)
END IF
END SUBROUTINE tddfpt_control_release
! **************************************************************************************************
!> \brief allocate control options for Time-Dependent Density Functional Theory calculation
!> \param tddfpt_control an object to create
!> \par History
!> * 05.2016 created [Sergey Chulkov]
! **************************************************************************************************
SUBROUTINE tddfpt2_control_create(tddfpt_control)
TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_create'
INTEGER :: handle
CPASSERT(.NOT. ASSOCIATED(tddfpt_control))
CALL timeset(routineN, handle)
ALLOCATE (tddfpt_control)
CALL timestop(handle)
END SUBROUTINE tddfpt2_control_create
! **************************************************************************************************
!> \brief release memory allocated for TDDFT control options
!> \param tddfpt_control an object to release