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cp_control_utils.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Utilities to set up the control types
! **************************************************************************************************
MODULE cp_control_utils
USE bibliography, ONLY: &
Andreussi2012, Dewar1977, Dewar1985, Elstner1998, Fattebert2002, Grimme2017, Hu2007, &
Krack2000, Lippert1997, Lippert1999, Porezag1995, Pracht2019, Repasky2002, Rocha2006, &
Schenter2008, Seifert1996, Souza2002, Stengel2009, Stewart1989, Stewart2007, Thiel1992, &
Umari2002, VanVoorhis2015, VandeVondele2005a, VandeVondele2005b, Yin2017, Zhechkov2005, &
cite_reference
USE cp_control_types, ONLY: &
admm_control_create, admm_control_type, ddapc_control_create, ddapc_restraint_type, &
dft_control_create, dft_control_type, efield_type, expot_control_create, &
maxwell_control_create, qs_control_type, tddfpt2_control_type, tddfpt_control_create, &
tddfpt_control_type, xtb_control_type
USE cp_files, ONLY: close_file,&
open_file
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
USE cp_output_handling, ONLY: cp_print_key_finished_output,&
cp_print_key_unit_nr
USE cp_units, ONLY: cp_unit_from_cp2k,&
cp_unit_to_cp2k
USE eeq_input, ONLY: read_eeq_param
USE force_fields_input, ONLY: read_gp_section
USE input_constants, ONLY: &
admm1_type, admm2_type, admmp_type, admmq_type, admms_type, constant_env, custom_env, &
do_admm_aux_exch_func_bee, do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
do_admm_purify_none, do_admm_purify_none_dm, do_ddapc_constraint, do_ddapc_restraint, &
do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
do_method_rm1, do_method_xtb, do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace, &
do_pwgrid_spherical, do_s2_constraint, do_s2_restraint, do_se_is_kdso, do_se_is_kdso_d, &
do_se_is_slater, do_se_lr_ewald, do_se_lr_ewald_gks, do_se_lr_ewald_r3, do_se_lr_none, &
gapw_1c_large, gapw_1c_medium, gapw_1c_orb, gapw_1c_small, gapw_1c_very_large, &
gaussian_env, no_admm_type, numerical, ramp_env, real_time_propagation, sccs_andreussi, &
sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, sccs_derivative_fft, &
sccs_fattebert_gygi, sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, &
sic_mauri_us, sic_none, slater, tddfpt_dipole_length, tddfpt_excitations, &
tddfpt_kernel_stda, use_mom_ref_user, xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
USE input_cp2k_check, ONLY: xc_functionals_expand
USE input_cp2k_dft, ONLY: create_dft_section
USE input_enumeration_types, ONLY: enum_i2c,&
enumeration_type
USE input_keyword_types, ONLY: keyword_get,&
keyword_type
USE input_section_types, ONLY: &
section_get_ival, section_get_keyword, section_release, section_type, section_vals_get, &
section_vals_get_subs_vals, section_vals_type, section_vals_val_get, section_vals_val_set
USE kinds, ONLY: default_path_length,&
default_string_length,&
dp
USE mathconstants, ONLY: fourpi
USE pair_potential_types, ONLY: pair_potential_reallocate
USE periodic_table, ONLY: get_ptable_info
USE qs_cdft_utils, ONLY: read_cdft_control_section
USE smeagol_control_types, ONLY: read_smeagol_control
USE string_utilities, ONLY: uppercase
USE util, ONLY: sort
USE xc, ONLY: xc_uses_kinetic_energy_density,&
xc_uses_norm_drho
USE xc_input_constants, ONLY: xc_deriv_collocate
USE xc_write_output, ONLY: xc_write
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_control_utils'
PUBLIC :: read_dft_control, &
read_mgrid_section, &
read_qs_section, &
read_tddfpt_control, &
read_tddfpt2_control, &
write_dft_control, &
write_qs_control, &
write_admm_control, &
read_ddapc_section
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param dft_control ...
!> \param dft_section ...
! **************************************************************************************************
SUBROUTINE read_dft_control(dft_control, dft_section)
TYPE(dft_control_type), POINTER :: dft_control
TYPE(section_vals_type), POINTER :: dft_section
CHARACTER(len=default_path_length) :: basis_set_file_name, potential_file_name
CHARACTER(LEN=default_string_length), &
DIMENSION(:), POINTER :: tmpstringlist
INTEGER :: admmtype, excitations, irep, isize, &
method_id, nrep, xc_deriv_method_id
LOGICAL :: do_hfx, do_ot, do_rpa_admm, do_rtp, &
exopt1, exopt2, exopt3, explicit, &
is_present, l_param, not_SE, &
was_present
REAL(KIND=dp) :: density_cut, gradient_cut, tau_cut
REAL(KIND=dp), DIMENSION(:), POINTER :: pol
TYPE(cp_logger_type), POINTER :: logger
TYPE(section_vals_type), POINTER :: hfx_section, maxwell_section, &
sccs_section, scf_section, &
tmp_section, xc_fun_section, xc_section
was_present = .FALSE.
logger => cp_get_default_logger()
NULLIFY (tmp_section, xc_fun_section, xc_section)
ALLOCATE (dft_control)
CALL dft_control_create(dft_control)
! determine wheather this is a semiempirical or DFTB run
! --> (no XC section needs to be provided)
not_SE = .TRUE.
CALL section_vals_val_get(dft_section, "QS%METHOD", i_val=method_id)
SELECT CASE (method_id)
CASE (do_method_dftb, do_method_xtb, do_method_mndo, do_method_am1, do_method_pm3, do_method_pnnl, &
do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_mndod)
not_SE = .FALSE.
END SELECT
! Check for XC section and XC_FUNCTIONAL section
xc_section => section_vals_get_subs_vals(dft_section, "XC")
CALL section_vals_get(xc_section, explicit=is_present)
IF (.NOT. is_present .AND. not_SE) THEN
CPABORT("XC section missing.")
END IF
IF (is_present) THEN
CALL section_vals_val_get(xc_section, "density_cutoff", r_val=density_cut)
CALL section_vals_val_get(xc_section, "gradient_cutoff", r_val=gradient_cut)
CALL section_vals_val_get(xc_section, "tau_cutoff", r_val=tau_cut)
! Perform numerical stability checks and possibly correct the issues
IF (density_cut <= EPSILON(0.0_dp)*100.0_dp) &
CALL cp_warn(__LOCATION__, &
"DENSITY_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
"This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
density_cut = MAX(EPSILON(0.0_dp)*100.0_dp, density_cut)
IF (gradient_cut <= EPSILON(0.0_dp)*100.0_dp) &
CALL cp_warn(__LOCATION__, &
"GRADIENT_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
"This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
gradient_cut = MAX(EPSILON(0.0_dp)*100.0_dp, gradient_cut)
IF (tau_cut <= EPSILON(0.0_dp)*100.0_dp) &
CALL cp_warn(__LOCATION__, &
"TAU_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
"This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
tau_cut = MAX(EPSILON(0.0_dp)*100.0_dp, tau_cut)
CALL section_vals_val_set(xc_section, "density_cutoff", r_val=density_cut)
CALL section_vals_val_set(xc_section, "gradient_cutoff", r_val=gradient_cut)
CALL section_vals_val_set(xc_section, "tau_cutoff", r_val=tau_cut)
END IF
xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
CALL section_vals_get(xc_fun_section, explicit=is_present)
IF (.NOT. is_present .AND. not_SE) THEN
CPABORT("XC_FUNCTIONAL section missing.")
END IF
scf_section => section_vals_get_subs_vals(dft_section, "SCF")
CALL section_vals_val_get(dft_section, "UKS", l_val=dft_control%uks)
CALL section_vals_val_get(dft_section, "ROKS", l_val=dft_control%roks)
IF (dft_control%uks .OR. dft_control%roks) THEN
dft_control%nspins = 2
ELSE
dft_control%nspins = 1
END IF
dft_control%lsd = (dft_control%nspins > 1)
dft_control%use_kinetic_energy_density = xc_uses_kinetic_energy_density(xc_fun_section, dft_control%lsd)
xc_deriv_method_id = section_get_ival(xc_section, "XC_GRID%XC_DERIV")
dft_control%drho_by_collocation = (xc_uses_norm_drho(xc_fun_section, dft_control%lsd) &
.AND. (xc_deriv_method_id == xc_deriv_collocate))
IF (dft_control%drho_by_collocation) THEN
CPABORT("derivatives by collocation not implemented")
END IF
! Automatic auxiliary basis set generation
CALL section_vals_val_get(dft_section, "AUTO_BASIS", n_rep_val=nrep)
DO irep = 1, nrep
CALL section_vals_val_get(dft_section, "AUTO_BASIS", i_rep_val=irep, c_vals=tmpstringlist)
IF (SIZE(tmpstringlist) == 2) THEN
CALL uppercase(tmpstringlist(2))
SELECT CASE (tmpstringlist(2))
CASE ("X")
isize = -1
CASE ("SMALL")
isize = 0
CASE ("MEDIUM")
isize = 1
CASE ("LARGE")
isize = 2
CASE ("HUGE")
isize = 3
CASE DEFAULT
CPWARN("Unknown basis size in AUTO_BASIS keyword:"//TRIM(tmpstringlist(1)))
END SELECT
!
SELECT CASE (tmpstringlist(1))
CASE ("X")
CASE ("RI_AUX")
dft_control%auto_basis_ri_aux = isize
CASE ("AUX_FIT")
dft_control%auto_basis_aux_fit = isize
CASE ("LRI_AUX")
dft_control%auto_basis_lri_aux = isize
CASE ("P_LRI_AUX")
dft_control%auto_basis_p_lri_aux = isize
CASE ("RI_HXC")
dft_control%auto_basis_ri_hxc = isize
CASE ("RI_XAS")
dft_control%auto_basis_ri_xas = isize
CASE ("RI_HFX")
dft_control%auto_basis_ri_hfx = isize
CASE DEFAULT
CPWARN("Unknown basis type in AUTO_BASIS keyword:"//TRIM(tmpstringlist(1)))
END SELECT
ELSE
CALL cp_abort(__LOCATION__, &
"AUTO_BASIS keyword in &DFT section has a wrong number of arguments.")
END IF
END DO
!! check if we do wavefunction fitting
tmp_section => section_vals_get_subs_vals(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD")
CALL section_vals_get(tmp_section, explicit=is_present)
!
hfx_section => section_vals_get_subs_vals(xc_section, "HF")
CALL section_vals_get(hfx_section, explicit=do_hfx)
CALL section_vals_val_get(xc_section, "WF_CORRELATION%RI_RPA%ADMM", l_val=do_rpa_admm)
is_present = is_present .AND. (do_hfx .OR. do_rpa_admm)
!
dft_control%do_admm = is_present
dft_control%do_admm_mo = .FALSE.
dft_control%do_admm_dm = .FALSE.
IF (is_present) THEN
do_ot = .FALSE.
CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=do_ot)
CALL admm_control_create(dft_control%admm_control)
CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_TYPE", i_val=admmtype)
CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", explicit=exopt1)
CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%METHOD", explicit=exopt2)
CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_SCALING_MODEL", explicit=exopt3)
dft_control%admm_control%admm_type = admmtype
SELECT CASE (admmtype)
CASE (no_admm_type)
CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", i_val=method_id)
dft_control%admm_control%purification_method = method_id
CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%METHOD", i_val=method_id)
dft_control%admm_control%method = method_id
CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_SCALING_MODEL", i_val=method_id)
dft_control%admm_control%scaling_model = method_id
CASE (admm1_type)
! METHOD BASIS_PROJECTION
! ADMM_PURIFICATION_METHOD choose
! EXCH_SCALING_MODEL NONE
CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", i_val=method_id)
dft_control%admm_control%purification_method = method_id
dft_control%admm_control%method = do_admm_basis_projection
dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
CASE (admm2_type)
! METHOD BASIS_PROJECTION
! ADMM_PURIFICATION_METHOD NONE
! EXCH_SCALING_MODEL NONE
dft_control%admm_control%purification_method = do_admm_purify_none
dft_control%admm_control%method = do_admm_basis_projection
dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
CASE (admms_type)
! ADMM_PURIFICATION_METHOD NONE
! METHOD CHARGE_CONSTRAINED_PROJECTION
! EXCH_SCALING_MODEL MERLOT
dft_control%admm_control%purification_method = do_admm_purify_none
dft_control%admm_control%method = do_admm_charge_constrained_projection
dft_control%admm_control%scaling_model = do_admm_exch_scaling_merlot
CASE (admmp_type)
! ADMM_PURIFICATION_METHOD NONE
! METHOD BASIS_PROJECTION
! EXCH_SCALING_MODEL MERLOT
dft_control%admm_control%purification_method = do_admm_purify_none
dft_control%admm_control%method = do_admm_basis_projection
dft_control%admm_control%scaling_model = do_admm_exch_scaling_merlot
CASE (admmq_type)
! ADMM_PURIFICATION_METHOD NONE
! METHOD CHARGE_CONSTRAINED_PROJECTION
! EXCH_SCALING_MODEL NONE
dft_control%admm_control%purification_method = do_admm_purify_none
dft_control%admm_control%method = do_admm_charge_constrained_projection
dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
CASE DEFAULT
CALL cp_abort(__LOCATION__, &
"ADMM_TYPE keyword in &AUXILIARY_DENSITY_MATRIX_METHOD section has a wrong value.")
END SELECT
CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EPS_FILTER", &
r_val=dft_control%admm_control%eps_filter)
CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_CORRECTION_FUNC", i_val=method_id)
dft_control%admm_control%aux_exch_func = method_id
! parameters for X functional
dft_control%admm_control%aux_exch_func_param = .FALSE.
CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_A1", explicit=explicit, &
r_val=dft_control%admm_control%aux_x_param(1))
IF (explicit) dft_control%admm_control%aux_exch_func_param = .TRUE.
CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_A2", explicit=explicit, &
r_val=dft_control%admm_control%aux_x_param(2))
IF (explicit) dft_control%admm_control%aux_exch_func_param = .TRUE.
CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_GAMMA", explicit=explicit, &
r_val=dft_control%admm_control%aux_x_param(3))
IF (explicit) dft_control%admm_control%aux_exch_func_param = .TRUE.
CALL read_admm_block_list(dft_control%admm_control, dft_section)
! check for double assignments
SELECT CASE (admmtype)
CASE (admm2_type)
IF (exopt2) CALL cp_warn(__LOCATION__, &
"Value of ADMM_PURIFICATION_METHOD keyword will be overwritten with ADMM_TYPE selections.")
IF (exopt3) CALL cp_warn(__LOCATION__, &
"Value of EXCH_SCALING_MODEL keyword will be overwritten with ADMM_TYPE selections.")
CASE (admm1_type, admms_type, admmp_type, admmq_type)
IF (exopt1) CALL cp_warn(__LOCATION__, &
"Value of METHOD keyword will be overwritten with ADMM_TYPE selections.")
IF (exopt2) CALL cp_warn(__LOCATION__, &
"Value of METHOD keyword will be overwritten with ADMM_TYPE selections.")
IF (exopt3) CALL cp_warn(__LOCATION__, &
"Value of EXCH_SCALING_MODEL keyword will be overwritten with ADMM_TYPE selections.")
END SELECT
! In the case of charge-constrained projection (e.g. according to Merlot),
! there is no purification needed and hence, do_admm_purify_none has to be set.
IF ((dft_control%admm_control%method == do_admm_blocking_purify_full .OR. &
dft_control%admm_control%method == do_admm_blocked_projection) &
.AND. dft_control%admm_control%scaling_model == do_admm_exch_scaling_merlot) THEN
CPABORT("ADMM: Blocking and Merlot scaling are mutually exclusive.")
END IF
IF (dft_control%admm_control%method == do_admm_charge_constrained_projection .AND. &
dft_control%admm_control%purification_method /= do_admm_purify_none) THEN
CALL cp_abort(__LOCATION__, &
"ADMM: In the case of METHOD=CHARGE_CONSTRAINED_PROJECTION, "// &
"ADMM_PURIFICATION_METHOD=NONE has to be set.")
END IF
IF (dft_control%admm_control%purification_method == do_admm_purify_mo_diag .OR. &
dft_control%admm_control%purification_method == do_admm_purify_mo_no_diag) THEN
IF (dft_control%admm_control%method /= do_admm_basis_projection) &
CPABORT("ADMM: Chosen purification requires BASIS_PROJECTION")
IF (.NOT. do_ot) CPABORT("ADMM: MO-based purification requires OT.")
END IF
IF (dft_control%admm_control%purification_method == do_admm_purify_none_dm .OR. &
dft_control%admm_control%purification_method == do_admm_purify_mcweeny) THEN
dft_control%do_admm_dm = .TRUE.
ELSE
dft_control%do_admm_mo = .TRUE.
END IF
END IF
! Set restricted to true, if both OT and ROKS are requested
!MK in principle dft_control%restricted could be dropped completely like the
!MK input key by using only dft_control%roks now
CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=l_param)
dft_control%restricted = (dft_control%roks .AND. l_param)
CALL section_vals_val_get(dft_section, "CHARGE", i_val=dft_control%charge)
CALL section_vals_val_get(dft_section, "MULTIPLICITY", i_val=dft_control%multiplicity)
CALL section_vals_val_get(dft_section, "RELAX_MULTIPLICITY", r_val=dft_control%relax_multiplicity)
IF (dft_control%relax_multiplicity > 0.0_dp) THEN
IF (.NOT. dft_control%uks) &
CALL cp_abort(__LOCATION__, "The option RELAX_MULTIPLICITY is only valid for "// &
"unrestricted Kohn-Sham (UKS) calculations")
END IF
! check for the presence of the low spin roks section
tmp_section => section_vals_get_subs_vals(dft_section, "LOW_SPIN_ROKS")
CALL section_vals_get(tmp_section, explicit=dft_control%low_spin_roks)
dft_control%sic_method_id = sic_none
dft_control%sic_scaling_a = 1.0_dp
dft_control%sic_scaling_b = 1.0_dp
! DFT+U
dft_control%dft_plus_u = .FALSE.
CALL section_vals_val_get(dft_section, "PLUS_U_METHOD", i_val=method_id)
dft_control%plus_u_method_id = method_id
! Smearing in use
dft_control%smear = .FALSE.
! Surface dipole correction
dft_control%correct_surf_dip = .FALSE.
CALL section_vals_val_get(dft_section, "SURFACE_DIPOLE_CORRECTION", l_val=dft_control%correct_surf_dip)
CALL section_vals_val_get(dft_section, "SURF_DIP_DIR", i_val=dft_control%dir_surf_dip)
dft_control%pos_dir_surf_dip = -1.0_dp
CALL section_vals_val_get(dft_section, "SURF_DIP_POS", r_val=dft_control%pos_dir_surf_dip)
! another logical variable, surf_dip_correct_switch, is introduced for
! implementation of "SURF_DIP_SWITCH" [SGh]
dft_control%switch_surf_dip = .FALSE.
dft_control%surf_dip_correct_switch = dft_control%correct_surf_dip
CALL section_vals_val_get(dft_section, "SURF_DIP_SWITCH", l_val=dft_control%switch_surf_dip)
dft_control%correct_el_density_dip = .FALSE.
CALL section_vals_val_get(dft_section, "CORE_CORR_DIP", l_val=dft_control%correct_el_density_dip)
IF (dft_control%correct_el_density_dip) THEN
IF (dft_control%correct_surf_dip) THEN
! Do nothing, move on
ELSE
dft_control%correct_el_density_dip = .FALSE.
CPWARN("CORE_CORR_DIP keyword is activated only if SURFACE_DIPOLE_CORRECTION is TRUE")
END IF
END IF
CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", &
c_val=basis_set_file_name)
CALL section_vals_val_get(dft_section, "POTENTIAL_FILE_NAME", &
c_val=potential_file_name)
! Read the input section
tmp_section => section_vals_get_subs_vals(dft_section, "sic")
CALL section_vals_val_get(tmp_section, "SIC_METHOD", &
i_val=dft_control%sic_method_id)
CALL section_vals_val_get(tmp_section, "ORBITAL_SET", &
i_val=dft_control%sic_list_id)
CALL section_vals_val_get(tmp_section, "SIC_SCALING_A", &
r_val=dft_control%sic_scaling_a)
CALL section_vals_val_get(tmp_section, "SIC_SCALING_B", &
r_val=dft_control%sic_scaling_b)
! Determine if this is a TDDFPT run
CALL section_vals_val_get(dft_section, "EXCITATIONS", i_val=excitations)
dft_control%do_tddfpt_calculation = (excitations == tddfpt_excitations)
IF (dft_control%do_tddfpt_calculation) THEN
CALL tddfpt_control_create(dft_control%tddfpt_control)
END IF
do_rtp = .FALSE.
tmp_section => section_vals_get_subs_vals(dft_section, "REAL_TIME_PROPAGATION")
CALL section_vals_get(tmp_section, explicit=is_present)
IF (is_present) THEN
CALL read_rtp_section(dft_control, tmp_section)
do_rtp = .TRUE.
END IF
! Read the input section
tmp_section => section_vals_get_subs_vals(dft_section, "XAS")
CALL section_vals_get(tmp_section, explicit=dft_control%do_xas_calculation)
IF (dft_control%do_xas_calculation) THEN
! Override with section parameter
CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
l_val=dft_control%do_xas_calculation)
END IF
tmp_section => section_vals_get_subs_vals(dft_section, "XAS_TDP")
CALL section_vals_get(tmp_section, explicit=dft_control%do_xas_tdp_calculation)
IF (dft_control%do_xas_tdp_calculation) THEN
! Override with section parameter
CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
l_val=dft_control%do_xas_tdp_calculation)
END IF
! Read the finite field input section
dft_control%apply_efield = .FALSE.
dft_control%apply_efield_field = .FALSE. !this is for RTP
dft_control%apply_vector_potential = .FALSE. !this is for RTP
tmp_section => section_vals_get_subs_vals(dft_section, "EFIELD")
CALL section_vals_get(tmp_section, n_repetition=nrep, explicit=is_present)
IF (is_present) THEN
ALLOCATE (dft_control%efield_fields(nrep))
CALL read_efield_sections(dft_control, tmp_section)
IF (do_rtp) THEN
IF (.NOT. dft_control%rtp_control%velocity_gauge) THEN
dft_control%apply_efield_field = .TRUE.
ELSE
dft_control%apply_vector_potential = .TRUE.
! Use this input value of vector potential to (re)start RTP
dft_control%rtp_control%vec_pot = dft_control%efield_fields(1)%efield%vec_pot_initial
END IF
ELSE
dft_control%apply_efield = .TRUE.
CPASSERT(nrep == 1)
END IF
END IF
! Read the finite field input section for periodic fields
tmp_section => section_vals_get_subs_vals(dft_section, "PERIODIC_EFIELD")
CALL section_vals_get(tmp_section, explicit=dft_control%apply_period_efield)
IF (dft_control%apply_period_efield) THEN
ALLOCATE (dft_control%period_efield)
CALL section_vals_val_get(tmp_section, "POLARISATION", r_vals=pol)
dft_control%period_efield%polarisation(1:3) = pol(1:3)
CALL section_vals_val_get(tmp_section, "D_FILTER", r_vals=pol)
dft_control%period_efield%d_filter(1:3) = pol(1:3)
CALL section_vals_val_get(tmp_section, "INTENSITY", &
r_val=dft_control%period_efield%strength)
dft_control%period_efield%displacement_field = .FALSE.
CALL section_vals_val_get(tmp_section, "DISPLACEMENT_FIELD", &
l_val=dft_control%period_efield%displacement_field)
! periodic fields don't work with RTP
CPASSERT(.NOT. do_rtp)
IF (dft_control%period_efield%displacement_field) THEN
CALL cite_reference(Stengel2009)
ELSE
CALL cite_reference(Souza2002)
CALL cite_reference(Umari2002)
END IF
END IF
! Read the external potential input section
tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_POTENTIAL")
CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_potential)
IF (dft_control%apply_external_potential) THEN
CALL expot_control_create(dft_control%expot_control)
CALL section_vals_val_get(tmp_section, "READ_FROM_CUBE", &
l_val=dft_control%expot_control%read_from_cube)
CALL section_vals_val_get(tmp_section, "STATIC", &
l_val=dft_control%expot_control%static)
CALL section_vals_val_get(tmp_section, "SCALING_FACTOR", &
r_val=dft_control%expot_control%scaling_factor)
! External potential using Maxwell equation
maxwell_section => section_vals_get_subs_vals(tmp_section, "MAXWELL")
CALL section_vals_get(maxwell_section, explicit=is_present)
IF (is_present) THEN
dft_control%expot_control%maxwell_solver = .TRUE.
CALL maxwell_control_create(dft_control%maxwell_control)
! read the input values from Maxwell section
CALL section_vals_val_get(maxwell_section, "TEST_REAL", &
r_val=dft_control%maxwell_control%real_test)
CALL section_vals_val_get(maxwell_section, "TEST_INTEGER", &
i_val=dft_control%maxwell_control%int_test)
CALL section_vals_val_get(maxwell_section, "TEST_LOGICAL", &
l_val=dft_control%maxwell_control%log_test)
ELSE
dft_control%expot_control%maxwell_solver = .FALSE.
END IF
END IF
! Read the SCCS input section if present
sccs_section => section_vals_get_subs_vals(dft_section, "SCCS")
CALL section_vals_get(sccs_section, explicit=is_present)
IF (is_present) THEN
! Check section parameter if SCCS is activated
CALL section_vals_val_get(sccs_section, "_SECTION_PARAMETERS_", &
l_val=dft_control%do_sccs)
IF (dft_control%do_sccs) THEN
ALLOCATE (dft_control%sccs_control)
CALL section_vals_val_get(sccs_section, "RELATIVE_PERMITTIVITY", &
r_val=dft_control%sccs_control%epsilon_solvent)
CALL section_vals_val_get(sccs_section, "ALPHA", &
r_val=dft_control%sccs_control%alpha_solvent)
CALL section_vals_val_get(sccs_section, "BETA", &
r_val=dft_control%sccs_control%beta_solvent)
CALL section_vals_val_get(sccs_section, "DELTA_RHO", &
r_val=dft_control%sccs_control%delta_rho)
CALL section_vals_val_get(sccs_section, "DERIVATIVE_METHOD", &
i_val=dft_control%sccs_control%derivative_method)
CALL section_vals_val_get(sccs_section, "METHOD", &
i_val=dft_control%sccs_control%method_id)
CALL section_vals_val_get(sccs_section, "EPS_SCCS", &
r_val=dft_control%sccs_control%eps_sccs)
CALL section_vals_val_get(sccs_section, "EPS_SCF", &
r_val=dft_control%sccs_control%eps_scf)
CALL section_vals_val_get(sccs_section, "GAMMA", &
r_val=dft_control%sccs_control%gamma_solvent)
CALL section_vals_val_get(sccs_section, "MAX_ITER", &
i_val=dft_control%sccs_control%max_iter)
CALL section_vals_val_get(sccs_section, "MIXING", &
r_val=dft_control%sccs_control%mixing)
SELECT CASE (dft_control%sccs_control%method_id)
CASE (sccs_andreussi)
tmp_section => section_vals_get_subs_vals(sccs_section, "ANDREUSSI")
CALL section_vals_val_get(tmp_section, "RHO_MAX", &
r_val=dft_control%sccs_control%rho_max)
CALL section_vals_val_get(tmp_section, "RHO_MIN", &
r_val=dft_control%sccs_control%rho_min)
IF (dft_control%sccs_control%rho_max < dft_control%sccs_control%rho_min) THEN
CALL cp_abort(__LOCATION__, &
"The SCCS parameter RHO_MAX is smaller than RHO_MIN. "// &
"Please, check your input!")
END IF
CALL cite_reference(Andreussi2012)
CASE (sccs_fattebert_gygi)
tmp_section => section_vals_get_subs_vals(sccs_section, "FATTEBERT-GYGI")
CALL section_vals_val_get(tmp_section, "BETA", &
r_val=dft_control%sccs_control%beta)
IF (dft_control%sccs_control%beta < 0.5_dp) THEN
CALL cp_abort(__LOCATION__, &
"A value smaller than 0.5 for the SCCS parameter beta "// &
"causes numerical problems. Please, check your input!")
END IF
CALL section_vals_val_get(tmp_section, "RHO_ZERO", &
r_val=dft_control%sccs_control%rho_zero)
CALL cite_reference(Fattebert2002)
CASE DEFAULT
CPABORT("Invalid SCCS model specified. Please, check your input!")
END SELECT
CALL cite_reference(Yin2017)
END IF
END IF
! ZMP added input sections
! Read the external density input section
tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_DENSITY")
CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_density)
! Read the external vxc input section
tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_VXC")
CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_vxc)
! SMEAGOL interface
tmp_section => section_vals_get_subs_vals(dft_section, "SMEAGOL")
CALL read_smeagol_control(dft_control%smeagol_control, tmp_section)
END SUBROUTINE read_dft_control
! **************************************************************************************************
!> \brief ...
!> \param qs_control ...
!> \param dft_section ...
! **************************************************************************************************
SUBROUTINE read_mgrid_section(qs_control, dft_section)
TYPE(qs_control_type), INTENT(INOUT) :: qs_control
TYPE(section_vals_type), POINTER :: dft_section
CHARACTER(len=*), PARAMETER :: routineN = 'read_mgrid_section'
INTEGER :: handle, igrid_level, ngrid_level
LOGICAL :: explicit, multigrid_set
REAL(dp) :: cutoff
REAL(dp), DIMENSION(:), POINTER :: cutofflist
TYPE(section_vals_type), POINTER :: mgrid_section
CALL timeset(routineN, handle)
NULLIFY (mgrid_section, cutofflist)
mgrid_section => section_vals_get_subs_vals(dft_section, "MGRID")
CALL section_vals_val_get(mgrid_section, "NGRIDS", i_val=ngrid_level)
CALL section_vals_val_get(mgrid_section, "MULTIGRID_SET", l_val=multigrid_set)
CALL section_vals_val_get(mgrid_section, "CUTOFF", r_val=cutoff)
CALL section_vals_val_get(mgrid_section, "PROGRESSION_FACTOR", r_val=qs_control%progression_factor)
CALL section_vals_val_get(mgrid_section, "COMMENSURATE", l_val=qs_control%commensurate_mgrids)
CALL section_vals_val_get(mgrid_section, "REALSPACE", l_val=qs_control%realspace_mgrids)
CALL section_vals_val_get(mgrid_section, "REL_CUTOFF", r_val=qs_control%relative_cutoff)
CALL section_vals_val_get(mgrid_section, "SKIP_LOAD_BALANCE_DISTRIBUTED", &
l_val=qs_control%skip_load_balance_distributed)
! For SE and DFTB possibly override with new defaults
IF (qs_control%semi_empirical .OR. qs_control%dftb .OR. qs_control%xtb) THEN
ngrid_level = 1
multigrid_set = .FALSE.
! Override default cutoff value unless user specified an explicit argument..
CALL section_vals_val_get(mgrid_section, "CUTOFF", explicit=explicit, r_val=cutoff)
IF (.NOT. explicit) cutoff = 1.0_dp
END IF
ALLOCATE (qs_control%e_cutoff(ngrid_level))
qs_control%cutoff = cutoff
IF (multigrid_set) THEN
! Read the values from input
IF (qs_control%commensurate_mgrids) THEN
CPABORT("Do not specify cutoffs for the commensurate grids (NYI)")
END IF
CALL section_vals_val_get(mgrid_section, "MULTIGRID_CUTOFF", r_vals=cutofflist)
IF (ASSOCIATED(cutofflist)) THEN
IF (SIZE(cutofflist, 1) /= ngrid_level) THEN
CPABORT("Number of multi-grids requested and number of cutoff values do not match")
END IF
DO igrid_level = 1, ngrid_level
qs_control%e_cutoff(igrid_level) = cutofflist(igrid_level)
END DO
END IF
! set cutoff to smallest value in multgrid available with >= cutoff
DO igrid_level = ngrid_level, 1, -1
IF (qs_control%cutoff <= qs_control%e_cutoff(igrid_level)) THEN
qs_control%cutoff = qs_control%e_cutoff(igrid_level)
EXIT
END IF
! set largest grid value to cutoff
IF (igrid_level == 1) THEN
qs_control%cutoff = qs_control%e_cutoff(1)
END IF
END DO
ELSE
IF (qs_control%commensurate_mgrids) qs_control%progression_factor = 4.0_dp
qs_control%e_cutoff(1) = qs_control%cutoff
DO igrid_level = 2, ngrid_level
qs_control%e_cutoff(igrid_level) = qs_control%e_cutoff(igrid_level - 1)/ &
qs_control%progression_factor
END DO
END IF
! check that multigrids are ordered
DO igrid_level = 2, ngrid_level
IF (qs_control%e_cutoff(igrid_level) > qs_control%e_cutoff(igrid_level - 1)) THEN
CPABORT("The cutoff values for the multi-grids are not ordered from large to small")
ELSE IF (qs_control%e_cutoff(igrid_level) == qs_control%e_cutoff(igrid_level - 1)) THEN
CPABORT("The same cutoff value was specified for two multi-grids")
END IF
END DO
CALL timestop(handle)
END SUBROUTINE read_mgrid_section
! **************************************************************************************************
!> \brief ...
!> \param qs_control ...
!> \param qs_section ...
! **************************************************************************************************
SUBROUTINE read_qs_section(qs_control, qs_section)
TYPE(qs_control_type), INTENT(INOUT) :: qs_control
TYPE(section_vals_type), POINTER :: qs_section
CHARACTER(len=*), PARAMETER :: routineN = 'read_qs_section'
CHARACTER(LEN=default_string_length) :: cval
CHARACTER(LEN=default_string_length), &
DIMENSION(:), POINTER :: clist
INTEGER :: handle, itmp, j, jj, k, n_rep, n_var, &
ngauss, ngp, nrep
INTEGER, DIMENSION(:), POINTER :: tmplist
LOGICAL :: explicit, was_present
REAL(dp) :: tmp, tmpsqrt, value
REAL(dp), POINTER :: scal(:)
TYPE(section_vals_type), POINTER :: cdft_control_section, ddapc_restraint_section, &
dftb_parameter, dftb_section, eeq_section, genpot_section, lri_optbas_section, &
mull_section, nonbonded_section, s2_restraint_section, se_section, xtb_parameter, &
xtb_section
CALL timeset(routineN, handle)
was_present = .FALSE.
NULLIFY (mull_section, ddapc_restraint_section, s2_restraint_section, &
se_section, dftb_section, xtb_section, dftb_parameter, xtb_parameter, lri_optbas_section, &
cdft_control_section, genpot_section, eeq_section)
mull_section => section_vals_get_subs_vals(qs_section, "MULLIKEN_RESTRAINT")
ddapc_restraint_section => section_vals_get_subs_vals(qs_section, "DDAPC_RESTRAINT")
s2_restraint_section => section_vals_get_subs_vals(qs_section, "S2_RESTRAINT")
se_section => section_vals_get_subs_vals(qs_section, "SE")
dftb_section => section_vals_get_subs_vals(qs_section, "DFTB")
xtb_section => section_vals_get_subs_vals(qs_section, "xTB")
dftb_parameter => section_vals_get_subs_vals(dftb_section, "PARAMETER")
xtb_parameter => section_vals_get_subs_vals(xtb_section, "PARAMETER")
eeq_section => section_vals_get_subs_vals(xtb_section, "EEQ")
lri_optbas_section => section_vals_get_subs_vals(qs_section, "OPTIMIZE_LRI_BASIS")
cdft_control_section => section_vals_get_subs_vals(qs_section, "CDFT")
nonbonded_section => section_vals_get_subs_vals(xtb_section, "NONBONDED")
genpot_section => section_vals_get_subs_vals(nonbonded_section, "GENPOT")
! Setup all defaults values and overwrite input parameters
! EPS_DEFAULT should set the target accuracy in the total energy (~per electron) or a closely related value
CALL section_vals_val_get(qs_section, "EPS_DEFAULT", r_val=value)
tmpsqrt = SQRT(value) ! a trick to work around a NAG 5.1 optimizer bug
! random choice ?
qs_control%eps_core_charge = value/100.0_dp
! correct if all Gaussians would have the same radius (overlap will be smaller than eps_pgf_orb**2).
! Can be significantly in error if not... requires fully new screening/pairlist procedures
qs_control%eps_pgf_orb = tmpsqrt
qs_control%eps_kg_orb = qs_control%eps_pgf_orb
! consistent since also a kind of overlap
qs_control%eps_ppnl = qs_control%eps_pgf_orb/100.0_dp
! accuracy is basically set by the overlap, this sets an empirical shift
qs_control%eps_ppl = 1.0E-2_dp
!
qs_control%gapw_control%eps_cpc = value
! expexted error in the density
qs_control%eps_rho_gspace = value
qs_control%eps_rho_rspace = value
! error in the gradient, can be the sqrt of the error in the energy, ignored if map_consistent
qs_control%eps_gvg_rspace = tmpsqrt
!
CALL section_vals_val_get(qs_section, "EPS_CORE_CHARGE", n_rep_val=n_rep)
IF (n_rep /= 0) THEN
CALL section_vals_val_get(qs_section, "EPS_CORE_CHARGE", r_val=qs_control%eps_core_charge)
END IF
CALL section_vals_val_get(qs_section, "EPS_GVG_RSPACE", n_rep_val=n_rep)
IF (n_rep /= 0) THEN
CALL section_vals_val_get(qs_section, "EPS_GVG_RSPACE", r_val=qs_control%eps_gvg_rspace)
END IF
CALL section_vals_val_get(qs_section, "EPS_PGF_ORB", n_rep_val=n_rep)
IF (n_rep /= 0) THEN
CALL section_vals_val_get(qs_section, "EPS_PGF_ORB", r_val=qs_control%eps_pgf_orb)
END IF
CALL section_vals_val_get(qs_section, "EPS_KG_ORB", n_rep_val=n_rep)
IF (n_rep /= 0) THEN
CALL section_vals_val_get(qs_section, "EPS_KG_ORB", r_val=tmp)
qs_control%eps_kg_orb = SQRT(tmp)
END IF
CALL section_vals_val_get(qs_section, "EPS_PPL", n_rep_val=n_rep)
IF (n_rep /= 0) THEN
CALL section_vals_val_get(qs_section, "EPS_PPL", r_val=qs_control%eps_ppl)
END IF
CALL section_vals_val_get(qs_section, "EPS_PPNL", n_rep_val=n_rep)
IF (n_rep /= 0) THEN
CALL section_vals_val_get(qs_section, "EPS_PPNL", r_val=qs_control%eps_ppnl)
END IF
CALL section_vals_val_get(qs_section, "EPS_RHO", n_rep_val=n_rep)
IF (n_rep /= 0) THEN
CALL section_vals_val_get(qs_section, "EPS_RHO", r_val=qs_control%eps_rho_gspace)
qs_control%eps_rho_rspace = qs_control%eps_rho_gspace
END IF
CALL section_vals_val_get(qs_section, "EPS_RHO_RSPACE", n_rep_val=n_rep)
IF (n_rep /= 0) THEN
CALL section_vals_val_get(qs_section, "EPS_RHO_RSPACE", r_val=qs_control%eps_rho_rspace)
END IF
CALL section_vals_val_get(qs_section, "EPS_RHO_GSPACE", n_rep_val=n_rep)
IF (n_rep /= 0) THEN
CALL section_vals_val_get(qs_section, "EPS_RHO_GSPACE", r_val=qs_control%eps_rho_gspace)
END IF
CALL section_vals_val_get(qs_section, "EPS_FILTER_MATRIX", n_rep_val=n_rep)
IF (n_rep /= 0) THEN
CALL section_vals_val_get(qs_section, "EPS_FILTER_MATRIX", r_val=qs_control%eps_filter_matrix)
END IF
CALL section_vals_val_get(qs_section, "EPS_CPC", n_rep_val=n_rep)
IF (n_rep /= 0) THEN
CALL section_vals_val_get(qs_section, "EPS_CPC", r_val=qs_control%gapw_control%eps_cpc)
END IF
CALL section_vals_val_get(qs_section, "EPSFIT", r_val=qs_control%gapw_control%eps_fit)
CALL section_vals_val_get(qs_section, "EPSISO", r_val=qs_control%gapw_control%eps_iso)
CALL section_vals_val_get(qs_section, "EPSSVD", r_val=qs_control%gapw_control%eps_svd)
CALL section_vals_val_get(qs_section, "EPSRHO0", r_val=qs_control%gapw_control%eps_Vrho0)
CALL section_vals_val_get(qs_section, "ALPHA0_HARD", r_val=qs_control%gapw_control%alpha0_hard)
qs_control%gapw_control%lrho1_eq_lrho0 = .FALSE.
qs_control%gapw_control%alpha0_hard_from_input = .FALSE.
IF (qs_control%gapw_control%alpha0_hard /= 0.0_dp) qs_control%gapw_control%alpha0_hard_from_input = .TRUE.
CALL section_vals_val_get(qs_section, "FORCE_PAW", l_val=qs_control%gapw_control%force_paw)
CALL section_vals_val_get(qs_section, "MAX_RAD_LOCAL", r_val=qs_control%gapw_control%max_rad_local)
CALL section_vals_val_get(qs_section, "MIN_PAIR_LIST_RADIUS", r_val=qs_control%pairlist_radius)
CALL section_vals_val_get(qs_section, "LS_SCF", l_val=qs_control%do_ls_scf)
CALL section_vals_val_get(qs_section, "ALMO_SCF", l_val=qs_control%do_almo_scf)
CALL section_vals_val_get(qs_section, "KG_METHOD", l_val=qs_control%do_kg)
! Logicals
CALL section_vals_val_get(qs_section, "REF_EMBED_SUBSYS", l_val=qs_control%ref_embed_subsys)
CALL section_vals_val_get(qs_section, "CLUSTER_EMBED_SUBSYS", l_val=qs_control%cluster_embed_subsys)
CALL section_vals_val_get(qs_section, "HIGH_LEVEL_EMBED_SUBSYS", l_val=qs_control%high_level_embed_subsys)
CALL section_vals_val_get(qs_section, "DFET_EMBEDDED", l_val=qs_control%dfet_embedded)
CALL section_vals_val_get(qs_section, "DMFET_EMBEDDED", l_val=qs_control%dmfet_embedded)
! Integers gapw
CALL section_vals_val_get(qs_section, "LMAXN1", i_val=qs_control%gapw_control%lmax_sphere)
CALL section_vals_val_get(qs_section, "LMAXN0", i_val=qs_control%gapw_control%lmax_rho0)
CALL section_vals_val_get(qs_section, "LADDN0", i_val=qs_control%gapw_control%ladd_rho0)
CALL section_vals_val_get(qs_section, "QUADRATURE", i_val=qs_control%gapw_control%quadrature)
! GAPW 1c basis
CALL section_vals_val_get(qs_section, "GAPW_1C_BASIS", i_val=qs_control%gapw_control%basis_1c)
IF (qs_control%gapw_control%basis_1c /= gapw_1c_orb) THEN
qs_control%gapw_control%eps_svd = MAX(qs_control%gapw_control%eps_svd, 1.E-12_dp)
END IF
! Integers grids
CALL section_vals_val_get(qs_section, "PW_GRID", i_val=itmp)
SELECT CASE (itmp)
CASE (do_pwgrid_spherical)
qs_control%pw_grid_opt%spherical = .TRUE.
qs_control%pw_grid_opt%fullspace = .FALSE.
CASE (do_pwgrid_ns_fullspace)
qs_control%pw_grid_opt%spherical = .FALSE.
qs_control%pw_grid_opt%fullspace = .TRUE.
CASE (do_pwgrid_ns_halfspace)
qs_control%pw_grid_opt%spherical = .FALSE.
qs_control%pw_grid_opt%fullspace = .FALSE.
END SELECT
! Method for PPL calculation
CALL section_vals_val_get(qs_section, "CORE_PPL", i_val=itmp)
qs_control%do_ppl_method = itmp
CALL section_vals_val_get(qs_section, "PW_GRID_LAYOUT", i_vals=tmplist)
qs_control%pw_grid_opt%distribution_layout = tmplist
CALL section_vals_val_get(qs_section, "PW_GRID_BLOCKED", i_val=qs_control%pw_grid_opt%blocked)
!Integers extrapolation
CALL section_vals_val_get(qs_section, "EXTRAPOLATION", i_val=qs_control%wf_interpolation_method_nr)
CALL section_vals_val_get(qs_section, "EXTRAPOLATION_ORDER", i_val=qs_control%wf_extrapolation_order)
!Method
CALL section_vals_val_get(qs_section, "METHOD", i_val=qs_control%method_id)
qs_control%gapw = .FALSE.
qs_control%gapw_xc = .FALSE.
qs_control%gpw = .FALSE.
qs_control%pao = .FALSE.
qs_control%dftb = .FALSE.
qs_control%xtb = .FALSE.
qs_control%semi_empirical = .FALSE.
qs_control%ofgpw = .FALSE.
qs_control%lrigpw = .FALSE.
qs_control%rigpw = .FALSE.
SELECT CASE (qs_control%method_id)
CASE (do_method_gapw)
CALL cite_reference(Lippert1999)
CALL cite_reference(Krack2000)
qs_control%gapw = .TRUE.
CASE (do_method_gapw_xc)
qs_control%gapw_xc = .TRUE.
CASE (do_method_gpw)
CALL cite_reference(Lippert1997)
CALL cite_reference(VandeVondele2005a)
qs_control%gpw = .TRUE.
CASE (do_method_ofgpw)
qs_control%ofgpw = .TRUE.
CASE (do_method_lrigpw)
qs_control%lrigpw = .TRUE.
CASE (do_method_rigpw)
qs_control%rigpw = .TRUE.
CASE (do_method_dftb)
qs_control%dftb = .TRUE.
CALL cite_reference(Porezag1995)
CALL cite_reference(Seifert1996)
CASE (do_method_xtb)
qs_control%xtb = .TRUE.
CALL cite_reference(Grimme2017)
CALL cite_reference(Pracht2019)
CASE (do_method_mndo)
CALL cite_reference(Dewar1977)
qs_control%semi_empirical = .TRUE.
CASE (do_method_am1)
CALL cite_reference(Dewar1985)
qs_control%semi_empirical = .TRUE.
CASE (do_method_pm3)
CALL cite_reference(Stewart1989)
qs_control%semi_empirical = .TRUE.
CASE (do_method_pnnl)
CALL cite_reference(Schenter2008)
qs_control%semi_empirical = .TRUE.
CASE (do_method_pm6)
CALL cite_reference(Stewart2007)
qs_control%semi_empirical = .TRUE.
CASE (do_method_pm6fm)
CALL cite_reference(VanVoorhis2015)
qs_control%semi_empirical = .TRUE.
CASE (do_method_pdg)
CALL cite_reference(Repasky2002)
qs_control%semi_empirical = .TRUE.
CASE (do_method_rm1)
CALL cite_reference(Rocha2006)
qs_control%semi_empirical = .TRUE.
CASE (do_method_mndod)
CALL cite_reference(Dewar1977)
CALL cite_reference(Thiel1992)
qs_control%semi_empirical = .TRUE.
END SELECT
CALL section_vals_get(mull_section, explicit=qs_control%mulliken_restraint)
IF (qs_control%mulliken_restraint) THEN
CALL section_vals_val_get(mull_section, "STRENGTH", r_val=qs_control%mulliken_restraint_control%strength)
CALL section_vals_val_get(mull_section, "TARGET", r_val=qs_control%mulliken_restraint_control%target)
CALL section_vals_val_get(mull_section, "ATOMS", n_rep_val=n_rep)
jj = 0
DO k = 1, n_rep
CALL section_vals_val_get(mull_section, "ATOMS", i_rep_val=k, i_vals=tmplist)
jj = jj + SIZE(tmplist)
END DO
qs_control%mulliken_restraint_control%natoms = jj
IF (qs_control%mulliken_restraint_control%natoms < 1) &
CPABORT("Need at least 1 atom to use mulliken constraints")
ALLOCATE (qs_control%mulliken_restraint_control%atoms(qs_control%mulliken_restraint_control%natoms))
jj = 0
DO k = 1, n_rep
CALL section_vals_val_get(mull_section, "ATOMS", i_rep_val=k, i_vals=tmplist)
DO j = 1, SIZE(tmplist)
jj = jj + 1
qs_control%mulliken_restraint_control%atoms(jj) = tmplist(j)
END DO
END DO
END IF
CALL section_vals_get(ddapc_restraint_section, n_repetition=nrep, explicit=qs_control%ddapc_restraint)
IF (qs_control%ddapc_restraint) THEN
ALLOCATE (qs_control%ddapc_restraint_control(nrep))
CALL read_ddapc_section(qs_control, qs_section=qs_section)
qs_control%ddapc_restraint_is_spin = .FALSE.
qs_control%ddapc_explicit_potential = .FALSE.
END IF
CALL section_vals_get(s2_restraint_section, explicit=qs_control%s2_restraint)