de/dbe/qs__basis__gradient_8F_source.html

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

!   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 ...

!> \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_api,                    ONLY: dbcsr_copy,&

                                              dbcsr_p_type,&

                                              dbcsr_set,&

                                              dbcsr_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 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_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_matrix_w,                     ONLY: compute_matrix_w

   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 compute_matrix_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:77

qs_density_matrices::calculate_density_matrix
Definition qs_density_matrices.F:58

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_api
Definition cp_dbcsr_api.F:8

cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368

cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181

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_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_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.
Definition qs_environment_types.F:514

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, zatom, 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_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_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:454

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:1080

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:1251

qs_ks_types
Definition qs_ks_types.F:15

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_pp, 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:572

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_pp, 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:333

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

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

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:109

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:286

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:377

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

atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45

cp_control_types::dft_control_type
Definition cp_control_types.F:570

cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170

cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174

cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113

cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140

input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127

message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763

particle_types::particle_type
Definition particle_types.F:35

qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217

qs_force_types::qs_force_type
Definition qs_force_types.F:28

qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171

qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:136

qs_mo_types::mo_set_type
Definition qs_mo_types.F:46

qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62

qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:97

qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56