43#include "./base/base_uses.f90"
48 CHARACTER(len=*),
PARAMETER,
PRIVATE :: moduleN =
'qs_gamma2kp'
64 LOGICAL,
OPTIONAL :: with_xc_terms
66 INTEGER :: ispin, xc_func
67 LOGICAL :: without_xc_terms
69 TYPE(
dbcsr_p_type),
DIMENSION(:, :),
POINTER :: rho_ao_kp, rho_ao_kp_gamma
72 TYPE(
pw_c1d_gs_type),
DIMENSION(:),
POINTER :: rho_g_gamma, rho_g_kp
73 TYPE(
pw_r3d_rs_type),
DIMENSION(:),
POINTER :: rho_r_gamma, rho_r_kp
82 input=force_env_section, &
85 NULLIFY (subsys_section)
89 kpoint%kp_scheme =
"GAMMA"
90 kpoint%symmetry = .false.
91 kpoint%verbose = .false.
92 kpoint%full_grid = .true.
93 kpoint%eps_geo = 1.0e-6_dp
94 kpoint%use_real_wfn = .true.
95 kpoint%parallel_group_size = 0
97 without_xc_terms = .false.
98 IF (
PRESENT(with_xc_terms)) without_xc_terms = .NOT. with_xc_terms
100 IF (without_xc_terms)
THEN
108 CALL qs_init(qs_env_kp, para_env, cp_subsys=cp_subsys, kpoint_env=kpoint, &
109 force_env_section=force_env_section, subsys_section=subsys_section, &
110 use_motion_section=.false., silent=.true.)
112 CALL get_qs_env(qs_env_kp, scf_control=scf_control)
123 CALL qs_rho_get(rho_gamma, rho_ao_kp=rho_ao_kp_gamma, rho_r=rho_r_gamma, rho_g=rho_g_gamma)
125 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_r=rho_r_kp, rho_g=rho_g_kp)
127 DO ispin = 1,
SIZE(rho_r_gamma)
128 CALL pw_copy(rho_r_gamma(ispin), rho_r_kp(ispin))
129 CALL pw_copy(rho_g_gamma(ispin), rho_g_kp(ispin))
130 CALL dbcsr_add(matrix_a=rho_ao_kp(ispin, 1)%matrix, alpha_scalar=0.0_dp, &
131 matrix_b=rho_ao_kp_gamma(ispin, 1)%matrix, beta_scalar=1.0_dp)
136 IF (without_xc_terms)
THEN
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
types that represent a subsys, i.e. a part of the system
Defines the basic variable types.
integer, parameter, public dp
Types and basic routines needed for a kpoint calculation.
subroutine, public kpoint_create(kpoint)
Create a kpoint environment.
Interface to the message passing library MPI.
Utility subroutine for qs energy calculation.
subroutine, public qs_energies_init(qs_env, calc_forces)
Refactoring of qs_energies_scf. Driver routine for the initial setup and calculations for a qs energy...
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, 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, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, 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_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, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_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, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Get the QUICKSTEP environment.
subroutine, public qs_env_create(qs_env, globenv)
allocates and intitializes a qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, ewald_env, ewald_pw, mpools, 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_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, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Set the QUICKSTEP environment.
subroutine, public qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, cell, cell_ref, qmmm, qmmm_env_qm, force_env_section, subsys_section, use_motion_section, silent)
Read the input and the database files for the setup of the QUICKSTEP environment.
Initialize a qs_env for kpoint calculations starting from a gamma point qs_env.
subroutine, public create_kp_from_gamma(qs_env, qs_env_kp, with_xc_terms)
...
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
subroutine, public qs_ks_update_qs_env(qs_env, calculate_forces, just_energy, print_active)
updates the Kohn Sham matrix of the given qs_env (facility method)
superstucture that hold various representations of the density and keeps track of which ones are vali...
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Utility routines for qs_scf.
subroutine, public qs_scf_env_init_basic(qs_env, scf_env)
initializes input parameters if needed for non-scf calclulations using diagonalization
module that contains the definitions of the scf types
parameters that control an scf iteration
represents a system: atoms, molecules, their pos,vel,...
Contains information about kpoints.
stores all the informations relevant to an mpi environment
keeps the density in various representations, keeping track of which ones are valid.
1.9.8