de/dbe/qs__basis__gradient_8F_source.html

 !--------------------------------------------------------------------------------------------------!

 !   CP2K: A general program to perform molecular dynamics simulations                              !

 !   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !

 !                                                                                                  !

 !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !

 !--------------------------------------------------------------------------------------------------!


 ! *****************************************************************************

 !> \brief ...

 !> \author ...

 ! *****************************************************************************

 MODULE qs_basis_gradient


    USE atomic_kind_types,               ONLY: atomic_kind_type,&

                                               get_atomic_kind,&

                                               get_atomic_kind_set

    USE cp_control_types,                ONLY: dft_control_type

    USE cp_dbcsr_operations,             ONLY: dbcsr_allocate_matrix_set

    USE cp_fm_types,                     ONLY: cp_fm_type

    USE cp_log_handling,                 ONLY: cp_get_default_logger,&

                                               cp_logger_type

    USE dbcsr_api,                       ONLY: dbcsr_copy,&

                                               dbcsr_p_type,&

                                               dbcsr_set,&

                                               dbcsr_type

    USE input_section_types,             ONLY: section_vals_type

    USE kinds,                           ONLY: dp

    USE message_passing,                 ONLY: mp_para_env_type

    USE particle_types,                  ONLY: particle_type

    USE qs_core_hamiltonian,             ONLY: build_core_hamiltonian_matrix

    USE qs_density_matrices,             ONLY: calculate_density_matrix

    USE qs_energy_matrix_w,              ONLY: qs_energies_compute_w

    USE qs_environment_types,            ONLY: get_qs_env,&

                                               qs_environment_type

    USE qs_force_types,                  ONLY: allocate_qs_force,&

                                               deallocate_qs_force,&

                                               qs_force_type,&

                                               replicate_qs_force,&

                                               zero_qs_force

    USE qs_kind_types,                   ONLY: get_qs_kind,&

                                               qs_kind_type

    USE qs_ks_methods,                   ONLY: qs_ks_allocate_basics,&

                                               qs_ks_update_qs_env

    USE qs_ks_types,                     ONLY: get_ks_env,&

                                               qs_ks_env_type,&

                                               set_ks_env

    USE qs_mixing_utils,                 ONLY: mixing_allocate

    USE qs_mo_methods,                   ONLY: make_basis_sm

    USE qs_mo_types,                     ONLY: get_mo_set,&

                                               mo_set_type

    USE qs_neighbor_lists,               ONLY: build_qs_neighbor_lists

    USE qs_rho_methods,                  ONLY: qs_rho_update_rho

    USE qs_rho_types,                    ONLY: qs_rho_get,&

                                               qs_rho_set,&

                                               qs_rho_type

    USE qs_scf_types,                    ONLY: qs_scf_env_type

    USE qs_subsys_types,                 ONLY: qs_subsys_set,&

                                               qs_subsys_type

    USE qs_update_s_mstruct,             ONLY: qs_env_update_s_mstruct

 #include "./base/base_uses.f90"


    IMPLICIT NONE


    PRIVATE


 ! *** Global parameters ***


    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_basis_gradient'


 ! *** Public subroutines ***


    PUBLIC :: qs_basis_center_gradient, qs_update_basis_center_pos, &

              return_basis_center_gradient_norm


 CONTAINS


 ! *****************************************************************************

 ! for development of floating basis functions

 ! *****************************************************************************

 !> \brief ...

 !> \param qs_env ...

 ! **************************************************************************************************

    SUBROUTINE qs_basis_center_gradient(qs_env)


       TYPE(qs_environment_type), POINTER                 :: qs_env


       CHARACTER(len=*), PARAMETER :: routinen = 'qs_basis_center_gradient'


       INTEGER                                            :: handle, i, iatom, ikind, img, ispin, &

                                                             natom, nimg, nkind, nspin

       INTEGER, ALLOCATABLE, DIMENSION(:)                 :: atom_of_kind, kind_of, natom_of_kind

       LOGICAL                                            :: floating, has_unit_metric

       REAL(kind=dp), DIMENSION(:, :), POINTER            :: gradient

       TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set

       TYPE(cp_logger_type), POINTER                      :: logger

       TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER       :: matrix_s, matrix_w_kp

       TYPE(dbcsr_type), POINTER                          :: matrix

       TYPE(dft_control_type), POINTER                    :: dft_control

       TYPE(mp_para_env_type), POINTER                    :: para_env

       TYPE(qs_force_type), DIMENSION(:), POINTER         :: basis_force, force, qs_force

       TYPE(qs_kind_type), DIMENSION(:), POINTER          :: qs_kind_set

       TYPE(qs_ks_env_type), POINTER                      :: ks_env

       TYPE(qs_scf_env_type), POINTER                     :: scf_env

       TYPE(qs_subsys_type), POINTER                      :: subsys


       CALL timeset(routinen, handle)

       NULLIFY (logger)

       logger => cp_get_default_logger()


       ! get the gradient array

       CALL get_qs_env(qs_env, scf_env=scf_env, natom=natom)

       IF (ASSOCIATED(scf_env%floating_basis%gradient)) THEN

          gradient => scf_env%floating_basis%gradient

          cpassert(SIZE(gradient) == 3*natom)

       ELSE

          ALLOCATE (gradient(3, natom))

          scf_env%floating_basis%gradient => gradient

       END IF

       gradient = 0.0_dp


       ! init the force environment

       CALL get_qs_env(qs_env, force=force, subsys=subsys, atomic_kind_set=atomic_kind_set)

       IF (ASSOCIATED(force)) THEN

          qs_force => force

       ELSE

          NULLIFY (qs_force)

       END IF

       ! Allocate the force data structure

       nkind = SIZE(atomic_kind_set)

       ALLOCATE (natom_of_kind(nkind))

       CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, natom_of_kind=natom_of_kind)

       CALL allocate_qs_force(basis_force, natom_of_kind)

       DEALLOCATE (natom_of_kind)

       CALL qs_subsys_set(subsys, force=basis_force)

       CALL zero_qs_force(basis_force)


       ! get atom mapping

       ALLOCATE (atom_of_kind(natom), kind_of(natom))

       CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of)


       ! allocate energy weighted density matrices, if needed

       CALL get_qs_env(qs_env, has_unit_metric=has_unit_metric)

       IF (.NOT. has_unit_metric) THEN

          CALL get_qs_env(qs_env, matrix_w_kp=matrix_w_kp)

          IF (.NOT. ASSOCIATED(matrix_w_kp)) THEN

             NULLIFY (matrix_w_kp)

             CALL get_qs_env(qs_env, ks_env=ks_env, matrix_s_kp=matrix_s, dft_control=dft_control)

             nspin = dft_control%nspins

             nimg = dft_control%nimages

             matrix => matrix_s(1, 1)%matrix

             CALL dbcsr_allocate_matrix_set(matrix_w_kp, nspin, nimg)

             DO ispin = 1, nspin

                DO img = 1, nimg

                   ALLOCATE (matrix_w_kp(ispin, img)%matrix)

                   CALL dbcsr_copy(matrix_w_kp(ispin, img)%matrix, matrix, name="W MATRIX")

                   CALL dbcsr_set(matrix_w_kp(ispin, img)%matrix, 0.0_dp)

                END DO

             END DO

             CALL set_ks_env(ks_env, matrix_w_kp=matrix_w_kp)

          END IF

       END IF

       ! time to compute the w matrix

       CALL qs_energies_compute_w(qs_env, .true.)


       ! core hamiltonian forces

       CALL build_core_hamiltonian_matrix(qs_env=qs_env, calculate_forces=.true.)

       ! Compute grid-based forces

       CALL qs_ks_update_qs_env(qs_env, calculate_forces=.true.)


       ! replicate forces

       CALL replicate_qs_force(basis_force, para_env)

       CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set)

       DO iatom = 1, natom

          ikind = kind_of(iatom)

          i = atom_of_kind(iatom)

          CALL get_qs_kind(qs_kind_set(ikind), floating=floating)

          IF (floating) gradient(1:3, iatom) = -basis_force(ikind)%total(1:3, i)

       END DO

       ! clean up force environment and reinitialize qs_force

       IF (ASSOCIATED(basis_force)) CALL deallocate_qs_force(basis_force)

       CALL qs_subsys_set(subsys, force=qs_force)

       CALL get_qs_env(qs_env, ks_env=ks_env)

       CALL set_ks_env(ks_env, forces_up_to_date=.false.)


       DEALLOCATE (atom_of_kind, kind_of)


       CALL timestop(handle)


    END SUBROUTINE qs_basis_center_gradient


 ! *****************************************************************************

 !> \brief ... returns the norm of the gradient vector, taking only floating

 !>             components into account

 !> \param qs_env ...

 !> \return ...

 ! **************************************************************************************************

    FUNCTION return_basis_center_gradient_norm(qs_env) RESULT(norm)


       TYPE(qs_environment_type), POINTER                 :: qs_env

       REAL(kind=dp)                                      :: norm


       INTEGER                                            :: iatom, ikind, natom, nfloat

       LOGICAL                                            :: floating

       REAL(kind=dp), DIMENSION(:, :), POINTER            :: gradient

       TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set

       TYPE(qs_kind_type), DIMENSION(:), POINTER          :: qs_kind_set

       TYPE(qs_scf_env_type), POINTER                     :: scf_env


       norm = 0.0_dp

       CALL get_qs_env(qs_env, scf_env=scf_env, particle_set=particle_set, qs_kind_set=qs_kind_set)

       gradient => scf_env%floating_basis%gradient

       natom = SIZE(particle_set)

       nfloat = 0

       DO iatom = 1, natom

          CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)

          CALL get_qs_kind(qs_kind_set(ikind), floating=floating)

          IF (floating) THEN

             nfloat = nfloat + 1

             norm = norm + sum(abs(gradient(1:3, iatom)))

          END IF

       END DO

       IF (nfloat > 0) THEN

          norm = norm/(3.0_dp*real(nfloat, kind=dp))

       END IF


    END FUNCTION return_basis_center_gradient_norm


 ! *****************************************************************************

 !> \brief move atoms with kind float according to gradient

 !> \param qs_env ...

 ! **************************************************************************************************

    SUBROUTINE qs_update_basis_center_pos(qs_env)


       TYPE(qs_environment_type), POINTER                 :: qs_env


       CHARACTER(len=*), PARAMETER :: routinen = 'qs_update_basis_center_pos'


       INTEGER                                            :: handle, iatom, ikind, natom

       LOGICAL                                            :: floating

       REAL(kind=dp)                                      :: alpha

       REAL(kind=dp), DIMENSION(:, :), POINTER            :: gradient

       TYPE(cp_logger_type), POINTER                      :: logger

       TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set

       TYPE(qs_kind_type), DIMENSION(:), POINTER          :: qs_kind_set

       TYPE(qs_scf_env_type), POINTER                     :: scf_env


       CALL timeset(routinen, handle)

       NULLIFY (logger)

       logger => cp_get_default_logger()


       ! update positions

       CALL get_qs_env(qs_env, scf_env=scf_env, particle_set=particle_set, qs_kind_set=qs_kind_set)

       gradient => scf_env%floating_basis%gradient

       natom = SIZE(particle_set)

       alpha = 0.50_dp

       DO iatom = 1, natom

          CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)

          CALL get_qs_kind(qs_kind_set(ikind), floating=floating)

          IF (floating) THEN

             particle_set(iatom)%r(1:3) = particle_set(iatom)%r(1:3) + alpha*gradient(1:3, iatom)

          END IF

       END DO


       CALL qs_basis_reinit_energy(qs_env)


       CALL timestop(handle)


    END SUBROUTINE qs_update_basis_center_pos


 ! *****************************************************************************

 !> \brief rebuilds the structures after a floating basis update

 !> \param qs_env ...

 !> \par History

 !>      05.2016 created [JGH]

 !> \author JGH

 ! **************************************************************************************************

    SUBROUTINE qs_basis_reinit_energy(qs_env)

       TYPE(qs_environment_type), POINTER                 :: qs_env


       CHARACTER(len=*), PARAMETER :: routinen = 'qs_basis_reinit_energy'


       INTEGER                                            :: handle, ispin, nmo

       LOGICAL                                            :: ks_is_complex

       TYPE(cp_fm_type), POINTER                          :: mo_coeff

       TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER       :: matrix_s_kp, rho_ao_kp

       TYPE(dft_control_type), POINTER                    :: dft_control

       TYPE(mo_set_type), DIMENSION(:), POINTER           :: mos

       TYPE(mp_para_env_type), POINTER                    :: para_env

       TYPE(qs_ks_env_type), POINTER                      :: ks_env

       TYPE(qs_rho_type), POINTER                         :: rho

       TYPE(qs_scf_env_type), POINTER                     :: scf_env

       TYPE(section_vals_type), POINTER                   :: input


       CALL timeset(routinen, handle)


       NULLIFY (input, para_env, ks_env)

       ! rebuild neighbor lists

       CALL get_qs_env(qs_env, input=input, para_env=para_env, ks_env=ks_env)

       CALL build_qs_neighbor_lists(qs_env, para_env, molecular=.false., &

                                    force_env_section=input)

       ! update core hamiltonian

       CALL build_core_hamiltonian_matrix(qs_env=qs_env, calculate_forces=.false.)

       ! update structures

       CALL qs_env_update_s_mstruct(qs_env)

       ! KS matrices

       CALL get_ks_env(ks_env, complex_ks=ks_is_complex)

       CALL qs_ks_allocate_basics(qs_env, is_complex=ks_is_complex)

       ! reinit SCF task matrices

       NULLIFY (scf_env)

       CALL get_qs_env(qs_env, scf_env=scf_env, dft_control=dft_control)

       IF (scf_env%mixing_method > 0) THEN

          CALL mixing_allocate(qs_env, scf_env%mixing_method, scf_env%p_mix_new, &

                               scf_env%p_delta, dft_control%nspins, &

                               scf_env%mixing_store)

       ELSE

          NULLIFY (scf_env%p_mix_new)

       END IF

       CALL get_qs_env(qs_env, mos=mos, rho=rho, matrix_s_kp=matrix_s_kp)

       CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)

       DO ispin = 1, SIZE(mos)

          CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)

          ! reorthogonalize MOs

          CALL make_basis_sm(mo_coeff, nmo, matrix_s_kp(1, 1)%matrix)

          ! update density matrix

          CALL calculate_density_matrix(mos(ispin), rho_ao_kp(ispin, 1)%matrix)

       END DO

       CALL qs_rho_set(rho, rho_r_valid=.false., drho_r_valid=.false., rho_g_valid=.false., &

                       drho_g_valid=.false., tau_r_valid=.false., tau_g_valid=.false.)

       CALL qs_rho_update_rho(rho, qs_env)


       CALL timestop(handle)


    END SUBROUTINE qs_basis_reinit_energy


 END MODULE qs_basis_gradient

cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition: cp_dbcsr_operations.F:81

atomic_kind_types
Define the atomic kind types and their sub types.
Definition: atomic_kind_types.F:23

atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition: atomic_kind_types.F:223

atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition: atomic_kind_types.F:138

cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition: cp_control_types.F:12

cp_dbcsr_operations
DBCSR operations in CP2K.
Definition: cp_dbcsr_operations.F:18

cp_fm_types
represent a full matrix distributed on many processors
Definition: cp_fm_types.F:15

cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition: cp_log_handling.F:41

cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition: cp_log_handling.F:234

input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition: input_section_types.F:15

kinds
Defines the basic variable types.
Definition: kinds.F:23

kinds::dp
integer, parameter, public dp
Definition: kinds.F:34

message_passing
Interface to the message passing library MPI.
Definition: message_passing.F:23

particle_types
Define the data structure for the particle information.
Definition: particle_types.F:19

qs_basis_gradient
...
Definition: qs_basis_gradient.F:12

qs_basis_gradient::qs_basis_center_gradient
subroutine, public qs_basis_center_gradient(qs_env)
...
Definition: qs_basis_gradient.F:84

qs_basis_gradient::return_basis_center_gradient_norm
real(kind=dp) function, public return_basis_center_gradient_norm(qs_env)
... returns the norm of the gradient vector, taking only floating components into account
Definition: qs_basis_gradient.F:198

qs_basis_gradient::qs_update_basis_center_pos
subroutine, public qs_update_basis_center_pos(qs_env)
move atoms with kind float according to gradient
Definition: qs_basis_gradient.F:233

qs_core_hamiltonian
Calculation of the core Hamiltonian integral matrix <a|H|b> over Cartesian Gaussian-type functions.
Definition: qs_core_hamiltonian.F:77

qs_core_hamiltonian::build_core_hamiltonian_matrix
subroutine, public build_core_hamiltonian_matrix(qs_env, calculate_forces)
Cosntruction of the QS Core Hamiltonian Matrix.
Definition: qs_core_hamiltonian.F:157

qs_density_matrices
collects routines that calculate density matrices
Definition: qs_density_matrices.F:14

qs_energy_matrix_w
Utility subroutine for qs energy calculation.
Definition: qs_energy_matrix_w.F:14

qs_energy_matrix_w::qs_energies_compute_w
subroutine, public qs_energies_compute_w(qs_env, calc_forces)
Refactoring of qs_energies_scf. Moves computation of matrix_w into separate subroutine.
Definition: qs_energy_matrix_w.F:62

qs_environment_types
Definition: qs_environment_types.F:14

qs_environment_types::get_qs_env
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_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, 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, rhs)
Get the QUICKSTEP environment.
Definition: qs_environment_types.F:502

qs_force_types
Definition: qs_force_types.F:13

qs_force_types::replicate_qs_force
subroutine, public replicate_qs_force(qs_force, para_env)
Replicate and sum up the force.
Definition: qs_force_types.F:360

qs_force_types::deallocate_qs_force
subroutine, public deallocate_qs_force(qs_force)
Deallocate a Quickstep force data structure.
Definition: qs_force_types.F:131

qs_force_types::zero_qs_force
subroutine, public zero_qs_force(qs_force)
Initialize a Quickstep force data structure.
Definition: qs_force_types.F:250

qs_force_types::allocate_qs_force
subroutine, public allocate_qs_force(qs_force, natom_of_kind)
Allocate a Quickstep force data structure.
Definition: qs_force_types.F:79

qs_force
Quickstep force driver routine.
Definition: qs_force.F:12

qs_kind_types
Define the quickstep kind type and their sub types.
Definition: qs_kind_types.F:23

qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_r3d_rs_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, U_of_dft_plus_u, J_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, J0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition: qs_kind_types.F:451

qs_ks_methods
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition: qs_ks_methods.F:22

qs_ks_methods::qs_ks_update_qs_env
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)
Definition: qs_ks_methods.F:1057

qs_ks_methods::qs_ks_allocate_basics
subroutine, public qs_ks_allocate_basics(qs_env, is_complex)
Allocate ks_matrix if necessary, take current overlap matrix as template.
Definition: qs_ks_methods.F:1228

qs_ks_types
Definition: qs_ks_types.F:15

qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_RI_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_RI_aux_kp, matrix_ks_im_kp, rho, rho_xc, vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
...
Definition: qs_ks_types.F:330

qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_RI_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_RI_aux_kp, matrix_ks_im_kp, vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition: qs_ks_types.F:567

qs_mixing_utils
Definition: qs_mixing_utils.F:9

qs_mixing_utils::mixing_allocate
subroutine, public mixing_allocate(qs_env, mixing_method, p_mix_new, p_delta, nspins, mixing_store)
allocation needed when density mixing is used
Definition: qs_mixing_utils.F:110

qs_mo_methods
collects routines that perform operations directly related to MOs
Definition: qs_mo_methods.F:14

qs_mo_methods::make_basis_sm
subroutine, public make_basis_sm(vmatrix, ncol, matrix_s)
returns an S-orthonormal basis v (v^T S v ==1)
Definition: qs_mo_methods.F:87

qs_mo_types
Definition and initialisation of the mo data type.
Definition: qs_mo_types.F:22

qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kTS, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition: qs_mo_types.F:397

qs_neighbor_lists
Generate the atomic neighbor lists.
Definition: qs_neighbor_lists.F:19

qs_neighbor_lists::build_qs_neighbor_lists
subroutine, public build_qs_neighbor_lists(qs_env, para_env, molecular, force_env_section)
Build all the required neighbor lists for Quickstep.
Definition: qs_neighbor_lists.F:287

qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition: qs_rho_methods.F:15

qs_rho_methods::qs_rho_update_rho
subroutine, public qs_rho_update_rho(rho_struct, qs_env, rho_xc_external, local_rho_set, task_list_external, task_list_external_soft, pw_env_external, para_env_external)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g...
Definition: qs_rho_methods.F:375

qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition: qs_rho_types.F:18

qs_rho_types::qs_rho_set
subroutine, public qs_rho_set(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)
...
Definition: qs_rho_types.F:308

qs_rho_types::qs_rho_get
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...
Definition: qs_rho_types.F:229

qs_scf_types
module that contains the definitions of the scf types
Definition: qs_scf_types.F:14

qs_subsys_types
types that represent a quickstep subsys
Definition: qs_subsys_types.F:12

qs_subsys_types::qs_subsys_set
subroutine, public qs_subsys_set(subsys, cp_subsys, local_particles, local_molecules, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, nelectron_total, nelectron_spin)
...
Definition: qs_subsys_types.F:226

qs_update_s_mstruct
qs_environment methods that use many other modules
Definition: qs_update_s_mstruct.F:15

qs_update_s_mstruct::qs_env_update_s_mstruct
subroutine, public qs_env_update_s_mstruct(qs_env)
updates the s_mstruct to reflect the new overlap structure, and also updates rho_core distribution....
Definition: qs_update_s_mstruct.F:65