Documentation for module qs_environment_types

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source: qs_environment_types.F
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public Types:

qs_environment_type
...

public Subroutines/Functions:

SUBROUTINE
get_qs_env (qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, mos_aux_fit, sab_orb, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_tbe, sab_core, sab_almo, sab_kp, particle_set, energy, force, matrix_h, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_ks_aux_fit, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_s, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, matrix_s_ri_aux, matrix_w, matrix_w_mp2, matrix_p_mp2, gamma_matrix, rho, rho_aux_fit, rho_aux_fit_buffer, rho_buffer, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, mpools_aux_fit, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, id_nr, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, rho_atom_set, task_list, task_list_aux_fit, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_derivs_aux_fit, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, admm_dm, lri_env, lri_density, dispersion_env, vee, rho_external, external_vxc, mask, mp2_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history)
Get the QUICKSTEP environment.
allocates and intitializes a qs_env
SUBROUTINE
qs_env_release (qs_env)
releases the given qs_env (see doc/ReferenceCounting.html)
SUBROUTINE
qs_env_retain (qs_env)
retains the given qs_env (see doc/ReferenceCounting.html)
Set the QUICKSTEP environment.

public Types:

TYPE :: qs_environment_type

...


INTEGER
:: id_nr ...
INTEGER
:: ref_count ...
LOGICAL
:: qmmm ...
LOGICAL
:: qmmm_periodic ...
LOGICAL
:: requires_mo_derivs logical, true if dE/dC is required (e.g. OT)
LOGICAL
:: requires_matrix_vxc ...
LOGICAL
:: has_unit_metric logical, true if the S matrix is considered unity for the SCF
LOGICAL
:: run_rtp ...
LOGICAL
:: linres_run ...
LOGICAL
:: calc_image_preconditioner ...
LOGICAL
:: do_transport ...
LOGICAL
:: single_point_run ...
REAL(dp)
:: sim_time ...
REAL(dp)
:: start_time ...
REAL(dp)
:: target_time ...
REAL(dp),
DIMENSION(:,:), POINTER :: image_matrix ...
REAL(dp),
DIMENSION(:), POINTER :: image_coeff ...
INTEGER,
DIMENSION(:), POINTER :: ipiv ...
INTEGER
:: sim_step ...
POINTER :: ls_scf_env ...
POINTER :: almo_scf_env ...
POINTER :: transport_env ...
TYPE(cell_type),
POINTER :: super_cell ...
DIMENSION(:), POINTER :: mos ...
DIMENSION(:), POINTER :: mos_aux_fit ...
DIMENSION(:), POINTER :: mo_derivs_aux_fit ...
DIMENSION(:), POINTER :: mo_loc_history if a history of localized wfn is kept, they are stored here.
DIMENSION(:), POINTER :: mo_derivs the actual derivatives of the total energy wrt to MO coeffs (divided by 2*f_i)
POINTER :: scf_control ...
POINTER :: rel_control ...
POINTER :: rho_external ...
TYPE(pw_p_type),
POINTER :: external_vxc ...
TYPE(pw_p_type),
POINTER :: mask ...
POINTER :: qs_charges ...
POINTER :: ks_env ...
POINTER :: ks_qmmm_env ...
POINTER :: qmmm_env_qm ...
POINTER :: wf_history ...
POINTER :: scf_env ...
POINTER :: mpools ...
POINTER :: mpools_aux_fit ...
POINTER :: oce ...
POINTER :: local_rho_set contains the atomic, compensations and core densities and the local parts of the xc terms
POINTER :: hartree_local contains the 1, 2 and 3 centers coulomb terms
POINTER :: input ...
POINTER :: linres_control ...
POINTER :: xas_env temporary information for xas calculation
POINTER :: cp_ddapc_env ...
POINTER :: cp_ddapc_ewald ...
REAL(dp),
DIMENSION(:,:), POINTER :: outer_scf_history ...
INTEGER
:: outer_scf_ihistory ...
REAL(dp),
DIMENSION(:,:), POINTER :: gradient_history ...
REAL(dp),
DIMENSION(:,:), POINTER :: variable_history ...
TYPE(hfx_type),
DIMENSION(:,:), POINTER :: x_data ...
POINTER :: et_coupling ...
DIMENSION(:,:), POINTER :: dftb_potential pair potentials for use with DFTB
TYPE(admm_type),
POINTER :: admm_env ...
POINTER :: active_space ...
POINTER :: lri_env ...
POINTER :: lri_density ...
POINTER :: dispersion_env environment for use with QS dispersion
POINTER :: ewald_env ...
POINTER :: ewald_pw ...
POINTER :: se_taper ...
POINTER :: se_store_int_env ...
POINTER :: se_nddo_mpole ...
POINTER :: se_nonbond_env ...
POINTER :: rtp all data needed for real time propagation
POINTER :: efield ...
REAL(dp)
:: broyden_adaptive_sigma ...
TYPE(mp2_type),
POINTER :: mp2_env ...
POINTER :: kg_env ...
POINTER, DIMENSION(:) :: wanniercentres => NULL() ...
:: molecular_scf_guess_env contains inforamation about and results of claculations on separate molecules

SUBROUTINEget_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, mos_aux_fit, sab_orb, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_tbe, sab_core, sab_almo, sab_kp, particle_set, energy, force, matrix_h, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_ks_aux_fit, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_s, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, matrix_s_ri_aux, matrix_w, matrix_w_mp2, matrix_p_mp2, gamma_matrix, rho, rho_aux_fit, rho_aux_fit_buffer, rho_buffer, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, mpools_aux_fit, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, id_nr, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, rho_atom_set, task_list, task_list_aux_fit, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_derivs_aux_fit, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, admm_dm, lri_env, lri_density, dispersion_env, vee, rho_external, external_vxc, mask, mp2_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history)

Get the QUICKSTEP environment.

Arguments:
POINTER
:: qs_env ...
OPTIONAL, POINTER
:: atomic_kind_set(:) ...
OPTIONAL, POINTER
:: qs_kind_set(:) ...
TYPE(cell_type),
OPTIONAL, POINTER
:: cell ...
TYPE(cell_type),
OPTIONAL, POINTER
:: super_cell ...
TYPE(cell_type),
OPTIONAL, POINTER
:: cell_ref ...
LOGICAL,
OPTIONAL
:: use_ref_cell ...
OPTIONAL, POINTER
:: kpoints ...
OPTIONAL, POINTER
:: dft_control ...
OPTIONAL, POINTER
:: mos(:) ...
OPTIONAL, POINTER
:: mos_aux_fit(:) ...
OPTIONAL, POINTER
:: sab_orb(:) ...
OPTIONAL, POINTER
:: sab_aux_fit(:) ...
OPTIONAL, POINTER
:: sab_aux_fit_asymm(:) ...
OPTIONAL, POINTER
:: sab_aux_fit_vs_orb(:) ...
OPTIONAL, POINTER
:: sab_all(:) ...
LOGICAL,
OPTIONAL
:: qmmm ...
LOGICAL,
OPTIONAL
:: qmmm_periodic ...
OPTIONAL, POINTER
:: sac_ae(:) ...
OPTIONAL, POINTER
:: sac_ppl(:) ...
OPTIONAL, POINTER
:: sap_ppnl(:) ...
OPTIONAL, POINTER
:: sab_vdw(:) ...
OPTIONAL, POINTER
:: sab_scp(:) ...
OPTIONAL, POINTER
:: sap_oce(:) ...
OPTIONAL, POINTER
:: sab_lrc(:) ...
OPTIONAL, POINTER
:: sab_se(:) ...
OPTIONAL, POINTER
:: sab_tbe(:) ...
OPTIONAL, POINTER
:: sab_core(:) ...
OPTIONAL, POINTER
:: sab_almo(:) ...
OPTIONAL, POINTER
:: sab_kp(:) ...
OPTIONAL, POINTER
:: particle_set(:) ...
OPTIONAL, POINTER
:: energy ...
OPTIONAL, POINTER
:: force(:) ...
OPTIONAL, POINTER
:: matrix_h(:) ...
OPTIONAL, POINTER
:: matrix_ks(:) ...
OPTIONAL, POINTER
:: matrix_ks_im(:) ...
OPTIONAL, POINTER
:: matrix_vxc(:) ...
LOGICAL,
OPTIONAL
:: run_rtp ...
OPTIONAL, POINTER
:: rtp ...
OPTIONAL, POINTER
:: matrix_h_kp(:,:) ...
OPTIONAL, POINTER
:: matrix_ks_kp(:,:) ...
OPTIONAL, POINTER
:: matrix_vxc_kp(:,:) ...
OPTIONAL, POINTER
:: kinetic_kp(:,:) ...
OPTIONAL, POINTER
:: matrix_s_kp(:,:) ...
OPTIONAL, POINTER
:: matrix_w_kp(:,:) ...
OPTIONAL, POINTER
:: matrix_ks_aux_fit(:) ...
OPTIONAL, POINTER
:: matrix_ks_aux_fit_im(:) ...
OPTIONAL, POINTER
:: matrix_ks_aux_fit_dft(:) ...
OPTIONAL, POINTER
:: matrix_ks_aux_fit_hfx(:) ...
OPTIONAL, POINTER
:: matrix_s(:) ...
OPTIONAL, POINTER
:: matrix_s_aux_fit(:) ...
OPTIONAL, POINTER
:: matrix_s_aux_fit_vs_orb(:) ...
OPTIONAL, POINTER
:: matrix_s_ri_aux(:) ...
OPTIONAL, POINTER
:: matrix_w(:) ...
OPTIONAL, POINTER
:: matrix_w_mp2(:) ...
OPTIONAL, POINTER
:: matrix_p_mp2(:) ...
OPTIONAL, POINTER
:: gamma_matrix(:) ...
OPTIONAL, POINTER
:: rho ...
OPTIONAL, POINTER
:: rho_aux_fit ...
OPTIONAL, POINTER
:: rho_aux_fit_buffer ...
OPTIONAL, POINTER
:: rho_buffer ...
OPTIONAL, POINTER
:: rho_xc ...
OPTIONAL, POINTER
:: pw_env ...
OPTIONAL, POINTER
:: ewald_env ...
OPTIONAL, POINTER
:: ewald_pw ...
OPTIONAL, POINTER
:: active_space ...
OPTIONAL, POINTER
:: mpools ...
OPTIONAL, POINTER
:: mpools_aux_fit ...
OPTIONAL, POINTER
:: input ...
OPTIONAL, POINTER
:: para_env ...
OPTIONAL, POINTER
:: blacs_env ...
OPTIONAL, POINTER
:: scf_control ...
OPTIONAL, POINTER
:: rel_control ...
OPTIONAL, POINTER
:: kinetic(:) ...
OPTIONAL, POINTER
:: qs_charges ...
TYPE(pw_p_type),
OPTIONAL, POINTER
:: vppl ...
TYPE(pw_p_type),
OPTIONAL, POINTER
:: rho_core ...
TYPE(pw_p_type),
OPTIONAL, POINTER
:: rho_nlcc ...
TYPE(pw_p_type),
OPTIONAL, POINTER
:: rho_nlcc_g ...
OPTIONAL, POINTER
:: ks_env ...
OPTIONAL, POINTER
:: ks_qmmm_env ...
OPTIONAL, POINTER
:: wf_history ...
OPTIONAL, POINTER
:: scf_env ...
INTEGER,
INTENT(out),
OPTIONAL
:: id_nr ...
OPTIONAL, POINTER
:: local_particles ...
OPTIONAL, POINTER
:: local_molecules ...
OPTIONAL, POINTER
:: distribution_2d ...
OPTIONAL, POINTER
:: dbcsr_dist ...
OPTIONAL, POINTER
:: molecule_kind_set(:) ...
OPTIONAL, POINTER
:: molecule_set(:) ...
OPTIONAL, POINTER
:: subsys ...
OPTIONAL, POINTER
:: cp_subsys ...
OPTIONAL, POINTER
:: oce ...
OPTIONAL, POINTER
:: rho_atom_set(:) ...
OPTIONAL, POINTER
:: task_list ...
OPTIONAL, POINTER
:: task_list_aux_fit ...
OPTIONAL, POINTER
:: task_list_soft ...
OPTIONAL, POINTER
:: rho0_atom_set(:) ...
OPTIONAL, POINTER
:: rho0_mpole ...
TYPE(rhoz_type),
OPTIONAL, POINTER
:: rhoz_set(:) ...
OPTIONAL, POINTER
:: ecoul_1c(:) ...
TYPE(pw_p_type),
OPTIONAL, POINTER
:: rho0_s_rs ...
TYPE(pw_p_type),
OPTIONAL, POINTER
:: rho0_s_gs ...
LOGICAL,
OPTIONAL
:: do_kpoints ...
LOGICAL,
OPTIONAL
:: has_unit_metric ...
LOGICAL,
OPTIONAL
:: requires_mo_derivs ...
OPTIONAL, POINTER
:: mo_derivs(:) ...
OPTIONAL, POINTER
:: mo_derivs_aux_fit(:) ...
OPTIONAL, POINTER
:: mo_loc_history(:) ...
INTEGER,
OPTIONAL
:: nkind ...
INTEGER,
OPTIONAL
:: natom ...
INTEGER,
OPTIONAL
:: nelectron_total ...
INTEGER,
OPTIONAL
:: nelectron_spin(2) ...
OPTIONAL, POINTER
:: efield ...
INTEGER,
OPTIONAL
:: neighbor_list_id ...
OPTIONAL, POINTER
:: linres_control ...
OPTIONAL, POINTER
:: xas_env ...
OPTIONAL, POINTER
:: virial ...
OPTIONAL, POINTER
:: cp_ddapc_env ...
OPTIONAL, POINTER
:: cp_ddapc_ewald ...
REAL(dp),
OPTIONAL, POINTER
:: outer_scf_history(:,:) ...
INTEGER,
INTENT(out),
OPTIONAL
:: outer_scf_ihistory ...
TYPE(hfx_type),
OPTIONAL, POINTER
:: x_data(:,:) ...
OPTIONAL, POINTER
:: et_coupling ...
OPTIONAL, POINTER
:: dftb_potential(:,:) ...
OPTIONAL, POINTER
:: results ...
OPTIONAL, POINTER
:: se_taper ...
OPTIONAL, POINTER
:: se_store_int_env ...
OPTIONAL, POINTER
:: se_nddo_mpole ...
OPTIONAL, POINTER
:: se_nonbond_env ...
TYPE(admm_type),
OPTIONAL, POINTER
:: admm_env ...
OPTIONAL, POINTER
:: admm_dm ...
OPTIONAL, POINTER
:: lri_env ...
OPTIONAL, POINTER
:: lri_density ...
OPTIONAL, POINTER
:: dispersion_env ...
TYPE(pw_p_type),
OPTIONAL, POINTER
:: vee ...
OPTIONAL, POINTER
:: rho_external ...
TYPE(pw_p_type),
OPTIONAL, POINTER
:: external_vxc ...
TYPE(pw_p_type),
OPTIONAL, POINTER
:: mask ...
TYPE(mp2_type),
OPTIONAL, POINTER
:: mp2_env ...
OPTIONAL, POINTER
:: kg_env ...
OPTIONAL, POINTER
:: wanniercentres(:) ...
OPTIONAL, POINTER
:: atprop ...
OPTIONAL, POINTER
:: ls_scf_env ...
LOGICAL,
OPTIONAL
:: do_transport ...
OPTIONAL, POINTER
:: transport_env ...
TYPE(pw_type),
OPTIONAL, POINTER
:: v_hartree_rspace ...
LOGICAL,
OPTIONAL
:: s_mstruct_changed ...
LOGICAL,
OPTIONAL
:: rho_changed ...
LOGICAL,
OPTIONAL
:: potential_changed ...
LOGICAL,
OPTIONAL
:: forces_up_to_date ...
OPTIONAL, POINTER
:: mscfg_env ...
OPTIONAL, POINTER
:: almo_scf_env ...
REAL(dp),
OPTIONAL, POINTER
:: gradient_history(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: variable_history(:,:) ...

SUBROUTINEqs_env_create(qs_env, globenv)

allocates and intitializes a qs_env

Arguments:
POINTER
:: qs_env the object to create
OPTIONAL, POINTER
:: globenv ...

SUBROUTINEqs_env_release(qs_env)

releases the given qs_env (see doc/ReferenceCounting.html)

Arguments:
POINTER
:: qs_env the object to release

SUBROUTINEqs_env_retain(qs_env)

retains the given qs_env (see doc/ReferenceCounting.html)

Arguments:
POINTER
:: qs_env the object to retain

SUBROUTINEset_qs_env(qs_env, super_cell, mos, mos_aux_fit, qmmm, qmmm_periodic, ewald_env, ewald_pw, mpools, mpools_aux_fit, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_derivs_aux_fit, mo_loc_history, efield, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, dispersion_env, mp2_env, kg_env, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history)

Set the QUICKSTEP environment.

Arguments:
POINTER
:: qs_env ...
TYPE(cell_type),
OPTIONAL, POINTER
:: super_cell ...
OPTIONAL, POINTER
:: mos(:) ...
OPTIONAL, POINTER
:: mos_aux_fit(:) ...
LOGICAL,
OPTIONAL
:: qmmm ...
LOGICAL,
OPTIONAL
:: qmmm_periodic ...
OPTIONAL, POINTER
:: ewald_env ...
OPTIONAL, POINTER
:: ewald_pw ...
OPTIONAL, POINTER
:: mpools ...
OPTIONAL, POINTER
:: mpools_aux_fit ...
OPTIONAL, POINTER
:: rho_external ...
TYPE(pw_p_type),
OPTIONAL, POINTER
:: external_vxc ...
TYPE(pw_p_type),
OPTIONAL, POINTER
:: mask ...
OPTIONAL, POINTER
:: scf_control ...
OPTIONAL, POINTER
:: rel_control ...
OPTIONAL, POINTER
:: qs_charges ...
OPTIONAL, POINTER
:: ks_env ...
OPTIONAL, POINTER
:: ks_qmmm_env ...
OPTIONAL, POINTER
:: wf_history ...
OPTIONAL, POINTER
:: scf_env ...
OPTIONAL, POINTER
:: active_space ...
OPTIONAL, POINTER
:: input ...
OPTIONAL, POINTER
:: oce ...
OPTIONAL, POINTER
:: rho_atom_set(:) ...
OPTIONAL, POINTER
:: rho0_atom_set(:) ...
OPTIONAL, POINTER
:: rho0_mpole ...
LOGICAL,
OPTIONAL
:: run_rtp ...
OPTIONAL, POINTER
:: rtp ...
TYPE(rhoz_type),
OPTIONAL, POINTER
:: rhoz_set(:) ...
REAL(dp),
OPTIONAL
:: rhoz_tot ...
OPTIONAL, POINTER
:: ecoul_1c(:) ...
LOGICAL,
OPTIONAL
:: has_unit_metric ...
LOGICAL,
OPTIONAL
:: requires_mo_derivs ...
OPTIONAL, POINTER
:: mo_derivs(:) ...
OPTIONAL, POINTER
:: mo_derivs_aux_fit(:) ...
OPTIONAL, POINTER
:: mo_loc_history(:) ...
OPTIONAL, POINTER
:: efield ...
OPTIONAL, POINTER
:: linres_control ...
OPTIONAL, POINTER
:: xas_env ...
OPTIONAL, POINTER
:: cp_ddapc_env ...
OPTIONAL, POINTER
:: cp_ddapc_ewald ...
REAL(dp),
OPTIONAL, POINTER
:: outer_scf_history(:,:) ...
INTEGER,
INTENT(in),
OPTIONAL
:: outer_scf_ihistory ...
TYPE(hfx_type),
OPTIONAL, POINTER
:: x_data(:,:) ...
OPTIONAL, POINTER
:: et_coupling ...
OPTIONAL, POINTER
:: dftb_potential(:,:) ...
OPTIONAL, POINTER
:: se_taper ...
OPTIONAL, POINTER
:: se_store_int_env ...
OPTIONAL, POINTER
:: se_nddo_mpole ...
OPTIONAL, POINTER
:: se_nonbond_env ...
TYPE(admm_type),
OPTIONAL, POINTER
:: admm_env ...
OPTIONAL, POINTER
:: ls_scf_env ...
LOGICAL,
OPTIONAL
:: do_transport ...
OPTIONAL, POINTER
:: transport_env ...
OPTIONAL, POINTER
:: lri_env ...
OPTIONAL, POINTER
:: lri_density ...
OPTIONAL, POINTER
:: dispersion_env ...
TYPE(mp2_type),
OPTIONAL, POINTER
:: mp2_env ...
OPTIONAL, POINTER
:: kg_env ...
OPTIONAL, POINTER
:: kpoints ...
OPTIONAL, POINTER
:: wanniercentres(:) ...
OPTIONAL, POINTER
:: almo_scf_env ...
REAL(dp),
OPTIONAL, POINTER
:: gradient_history(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: variable_history(:,:) ...