d3/d20/qmmm__se__energy_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 Calculation of the QMMM Hamiltonian integral matrix <a|\sum_i q_i|b> for

!>      semi-empirical methods

!> \author Teodoro Laino 04.2007 [created]

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

MODULE qmmm_se_energy

   USE atomic_kind_types,               ONLY: atomic_kind_type,&

                                              get_atomic_kind

   USE cell_types,                      ONLY: cell_type,&

                                              pbc

   USE cp_control_types,                ONLY: dft_control_type

   USE cp_dbcsr_operations,             ONLY: dbcsr_allocate_matrix_set

   USE cp_dbcsr_output,                 ONLY: cp_dbcsr_write_sparse_matrix

   USE cp_log_handling,                 ONLY: cp_get_default_logger,&

                                              cp_logger_type

   USE cp_output_handling,              ONLY: cp_p_file,&

                                              cp_print_key_finished_output,&

                                              cp_print_key_should_output,&

                                              cp_print_key_unit_nr

   USE dbcsr_api,                       ONLY: dbcsr_copy,&

                                              dbcsr_get_block_p,&

                                              dbcsr_p_type,&

                                              dbcsr_set

   USE input_constants,                 ONLY: &

        do_method_am1, do_method_mndo, do_method_mndod, do_method_pchg, do_method_pdg, &

        do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rm1, &

        do_qmmm_coulomb, do_qmmm_gauss, do_qmmm_none, do_qmmm_pcharge, do_qmmm_swave

   USE kinds,                           ONLY: dp

   USE message_passing,                 ONLY: mp_para_env_type

   USE multipole_types,                 ONLY: do_multipole_none

   USE particle_types,                  ONLY: particle_type

   USE qmmm_types_low,                  ONLY: qmmm_env_qm_type,&

                                              qmmm_pot_p_type,&

                                              qmmm_pot_type

   USE qmmm_util,                       ONLY: spherical_cutoff_factor

   USE qs_energy_types,                 ONLY: qs_energy_type

   USE qs_environment_types,            ONLY: get_qs_env,&

                                              qs_environment_type

   USE qs_kind_types,                   ONLY: get_qs_kind,&

                                              qs_kind_type

   USE qs_ks_qmmm_types,                ONLY: qs_ks_qmmm_env_type

   USE qs_ks_types,                     ONLY: qs_ks_env_type,&

                                              set_ks_env

   USE qs_neighbor_list_types,          ONLY: neighbor_list_set_p_type

   USE qs_neighbor_lists,               ONLY: build_qs_neighbor_lists

   USE qs_overlap,                      ONLY: build_overlap_matrix

   USE semi_empirical_int_arrays,       ONLY: se_orbital_pointer

   USE semi_empirical_integrals,        ONLY: corecore,&

                                              rotnuc

   USE semi_empirical_types,            ONLY: get_se_param,&

                                              se_int_control_type,&

                                              se_taper_type,&

                                              semi_empirical_create,&

                                              semi_empirical_release,&

                                              semi_empirical_type,&

                                              setup_se_int_control_type

   USE semi_empirical_utils,            ONLY: get_se_type,&

                                              se_param_set_default

#include "./base/base_uses.f90"


   IMPLICIT NONE


   PRIVATE


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


   PUBLIC :: build_se_qmmm_matrix


CONTAINS


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

!> \brief Constructs the 1-el semi-empirical hamiltonian

!> \param qs_env ...

!> \param qmmm_env ...

!> \param particles_mm ...

!> \param mm_cell ...

!> \param para_env ...

!> \author Teodoro Laino 04.2007 [created]

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


   SUBROUTINE build_se_qmmm_matrix(qs_env, qmmm_env, particles_mm, mm_cell, para_env)


      TYPE(qs_environment_type), POINTER                 :: qs_env

      TYPE(qmmm_env_qm_type), POINTER                    :: qmmm_env

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

      TYPE(cell_type), POINTER                           :: mm_cell

      TYPE(mp_para_env_type), POINTER                    :: para_env


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


      INTEGER                                            :: handle, i, iatom, ikind, itype, iw, &

                                                            natom, natorb_a, nkind

      INTEGER, DIMENSION(:), POINTER                     :: list

      LOGICAL                                            :: anag, defined, found

      REAL(kind=dp)                                      :: enuclear

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

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

      TYPE(cp_logger_type), POINTER                      :: logger

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

      TYPE(dft_control_type), POINTER                    :: dft_control

      TYPE(neighbor_list_set_p_type), DIMENSION(:), &

         POINTER                                         :: sab_orb

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

      TYPE(qs_energy_type), POINTER                      :: energy

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

      TYPE(qs_ks_env_type), POINTER                      :: ks_env

      TYPE(qs_ks_qmmm_env_type), POINTER                 :: ks_qmmm_env_loc

      TYPE(se_int_control_type)                          :: se_int_control

      TYPE(se_taper_type), POINTER                       :: se_taper

      TYPE(semi_empirical_type), POINTER                 :: se_kind_a, se_kind_mm


      CALL timeset(routinen, handle)

      NULLIFY (logger)

      logger => cp_get_default_logger()


      NULLIFY (matrix_s, atomic_kind_set, qs_kind_set, energy)

      NULLIFY (se_kind_a, se_kind_mm, se_taper, particles_qm, ks_env, sab_orb)

      CALL build_qs_neighbor_lists(qs_env, para_env, force_env_section=qs_env%input)

      CALL get_qs_env(qs_env, &

                      ks_env=ks_env, &

                      matrix_s=matrix_s, &

                      energy=energy, &

                      sab_orb=sab_orb)


      CALL build_overlap_matrix(ks_env, matrix_s=matrix_s, &

                                matrix_name="OVERLAP", &

                                basis_type_a="ORB", &

                                basis_type_b="ORB", &

                                sab_nl=sab_orb)


      CALL set_ks_env(ks_env, matrix_s=matrix_s)

      CALL get_qs_env(qs_env=qs_env, &

                      se_taper=se_taper, &

                      atomic_kind_set=atomic_kind_set, &

                      qs_kind_set=qs_kind_set, &

                      ks_qmmm_env=ks_qmmm_env_loc, &

                      dft_control=dft_control, &

                      particle_set=particles_qm)


      SELECT CASE (dft_control%qs_control%method_id)

      CASE (do_method_am1, do_method_rm1, do_method_mndo, do_method_pdg, &

            do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)

         ! Go on with the calculation..

      CASE DEFAULT

         ! Otherwise stop..

         cpabort("Method not available")

      END SELECT

      anag = dft_control%qs_control%se_control%analytical_gradients

      ! Setup type for SE integral control

      CALL setup_se_int_control_type( &

         se_int_control, shortrange=.false., do_ewald_r3=.false., &

         do_ewald_gks=.false., integral_screening=dft_control%qs_control%se_control%integral_screening, &

         max_multipole=do_multipole_none, pc_coulomb_int=.false.)


      ! Allocate the core Hamiltonian matrix

      CALL dbcsr_allocate_matrix_set(ks_qmmm_env_loc%matrix_h, 1)

      ALLOCATE (ks_qmmm_env_loc%matrix_h(1)%matrix)


      CALL dbcsr_copy(ks_qmmm_env_loc%matrix_h(1)%matrix, matrix_s(1)%matrix, &

                      name="QMMM HAMILTONIAN MATRIX")

      CALL dbcsr_set(ks_qmmm_env_loc%matrix_h(1)%matrix, 0.0_dp)


      SELECT CASE (qmmm_env%qmmm_coupl_type)

      CASE (do_qmmm_coulomb, do_qmmm_gauss, do_qmmm_swave, do_qmmm_pcharge)

         ! Create a fake semi-empirical type to handle the classical atom

         CALL semi_empirical_create(se_kind_mm)

         CALL se_param_set_default(se_kind_mm, 0, do_method_pchg)

         itype = get_se_type(se_kind_mm%typ)

         nkind = SIZE(atomic_kind_set)

         enuclear = 0.0_dp

         kinds: DO ikind = 1, nkind

            CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom, atom_list=list)

            CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind_a)

            CALL get_se_param(se_kind_a, &

                              defined=defined, &

                              natorb=natorb_a)

            IF (.NOT. defined .OR. natorb_a < 1) cycle

            atoms: DO i = 1, SIZE(list)

               iatom = list(i)

               ! Give back block

               NULLIFY (h_block_a)

               CALL dbcsr_get_block_p(matrix=ks_qmmm_env_loc%matrix_h(1)%matrix, &

                                      row=iatom, col=iatom, block=h_block_a, found=found)


               IF (ASSOCIATED(h_block_a)) THEN

                  h_block_a = 0.0_dp

                  ! Real QM/MM computation

                  CALL build_se_qmmm_matrix_low(h_block_a, &

                                                se_kind_a, &

                                                se_kind_mm, &

                                                qmmm_env%Potentials, &

                                                particles_mm, &

                                                qmmm_env%mm_atom_chrg, &

                                                qmmm_env%mm_atom_index, &

                                                mm_cell, &

                                                iatom, &

                                                enuclear, &

                                                itype, &

                                                se_taper, &

                                                se_int_control, &

                                                anag, &

                                                qmmm_env%spherical_cutoff, &

                                                particles_qm)

                  ! Possibly added charges

                  IF (qmmm_env%move_mm_charges .OR. qmmm_env%add_mm_charges) THEN

                     CALL build_se_qmmm_matrix_low(h_block_a, &

                                                   se_kind_a, &

                                                   se_kind_mm, &

                                                   qmmm_env%added_charges%potentials, &

                                                   qmmm_env%added_charges%added_particles, &

                                                   qmmm_env%added_charges%mm_atom_chrg, &

                                                   qmmm_env%added_charges%mm_atom_index, &

                                                   mm_cell, &

                                                   iatom, &

                                                   enuclear, &

                                                   itype, &

                                                   se_taper, &

                                                   se_int_control, &

                                                   anag, &

                                                   qmmm_env%spherical_cutoff, &

                                                   particles_qm)

                  END IF

               END IF

            END DO atoms

         END DO kinds

         CALL para_env%sum(enuclear)

         energy%qmmm_nu = enuclear

         CALL semi_empirical_release(se_kind_mm)

      CASE (do_qmmm_none)

         ! Zero Matrix

         CALL dbcsr_set(ks_qmmm_env_loc%matrix_h(1)%matrix, 0.0_dp)

      END SELECT

      IF (btest(cp_print_key_should_output(logger%iter_info, &

                                           qs_env%input, "QMMM%PRINT%QMMM_MATRIX"), cp_p_file)) THEN

         iw = cp_print_key_unit_nr(logger, qs_env%input, "QMMM%PRINT%QMMM_MATRIX", &

                                   extension=".Log")

         CALL cp_dbcsr_write_sparse_matrix(ks_qmmm_env_loc%matrix_h(1)%matrix, 4, 6, qs_env, para_env, &

                                           scale=1.0_dp, output_unit=iw)

         CALL cp_print_key_finished_output(iw, logger, qs_env%input, &

                                           "QMMM%PRINT%QMMM_MATRIX")

      END IF


      CALL timestop(handle)


   END SUBROUTINE build_se_qmmm_matrix


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

!> \brief Low Level : Constructs the 1-el semi-empirical hamiltonian block

!> \param h_block_a ...

!> \param se_kind_a ...

!> \param se_kind_mm ...

!> \param potentials ...

!> \param particles_mm ...

!> \param mm_charges ...

!> \param mm_atom_index ...

!> \param mm_cell ...

!> \param IndQM ...

!> \param enuclear ...

!> \param itype ...

!> \param se_taper ...

!> \param se_int_control ...

!> \param anag ...

!> \param qmmm_spherical_cutoff ...

!> \param particles_qm ...

!> \author Teodoro Laino 04.2007 [created]

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

   SUBROUTINE build_se_qmmm_matrix_low(h_block_a, se_kind_a, se_kind_mm, potentials, &

                                       particles_mm, mm_charges, mm_atom_index, &

                                       mm_cell, IndQM, enuclear, itype, se_taper, se_int_control, anag, &

                                       qmmm_spherical_cutoff, particles_qm)


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

      TYPE(semi_empirical_type), POINTER                 :: se_kind_a, se_kind_mm

      TYPE(qmmm_pot_p_type), DIMENSION(:), POINTER       :: potentials

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

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

      INTEGER, DIMENSION(:), POINTER                     :: mm_atom_index

      TYPE(cell_type), POINTER                           :: mm_cell

      INTEGER, INTENT(IN)                                :: indqm

      REAL(kind=dp), INTENT(INOUT)                       :: enuclear

      INTEGER, INTENT(IN)                                :: itype

      TYPE(se_taper_type), POINTER                       :: se_taper

      TYPE(se_int_control_type), INTENT(IN)              :: se_int_control

      LOGICAL, INTENT(IN)                                :: anag

      REAL(kind=dp), INTENT(IN)                          :: qmmm_spherical_cutoff(2)

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


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


      INTEGER                                            :: handle, i1, i1l, i2, imm, imp, indmm, &

                                                            ipot, j1, j1l

      REAL(kind=dp)                                      :: enuc, rt1, rt2, rt3, sph_chrg_factor

      REAL(kind=dp), DIMENSION(3)                        :: r_pbc, rij

      REAL(kind=dp), DIMENSION(45)                       :: e1b

      TYPE(qmmm_pot_type), POINTER                       :: pot


      CALL timeset(routinen, handle)

      ! Loop Over MM atoms

      ! Loop over Pot stores atoms with the same charge

      mainlooppot: DO ipot = 1, SIZE(potentials)

         pot => potentials(ipot)%Pot

         ! Loop over atoms belonging to this type

         loopmm: DO imp = 1, SIZE(pot%mm_atom_index)

            imm = pot%mm_atom_index(imp)

            indmm = mm_atom_index(imm)

            r_pbc = pbc(particles_mm(indmm)%r - particles_qm(indqm)%r, mm_cell)

            rt1 = r_pbc(1)

            rt2 = r_pbc(2)

            rt3 = r_pbc(3)

            rij = (/rt1, rt2, rt3/)

            se_kind_mm%zeff = mm_charges(imm)

            ! Computes the screening factor for the spherical cutoff (if defined)

            IF (qmmm_spherical_cutoff(1) > 0.0_dp) THEN

               CALL spherical_cutoff_factor(qmmm_spherical_cutoff, rij, sph_chrg_factor)

               se_kind_mm%zeff = se_kind_mm%zeff*sph_chrg_factor

            END IF

            IF (abs(se_kind_mm%zeff) <= epsilon(0.0_dp)) cycle

            CALL rotnuc(se_kind_a, se_kind_mm, rij, itype=itype, e1b=e1b, anag=anag, &

                        se_int_control=se_int_control, se_taper=se_taper)

            CALL corecore(se_kind_a, se_kind_mm, rij, itype=itype, enuc=enuc, anag=anag, &

                          se_int_control=se_int_control, se_taper=se_taper)

            enuclear = enuclear + enuc

            ! Contribution to the iatom block

            ! Computation of the QMMM core matrix

            i2 = 0

            DO i1l = 1, se_kind_a%natorb

               i1 = se_orbital_pointer(i1l)

               DO j1l = 1, i1l - 1

                  j1 = se_orbital_pointer(j1l)

                  i2 = i2 + 1

                  h_block_a(i1, j1) = h_block_a(i1, j1) + e1b(i2)

                  h_block_a(j1, i1) = h_block_a(i1, j1)

               END DO

               j1 = se_orbital_pointer(j1l)

               i2 = i2 + 1

               h_block_a(i1, j1) = h_block_a(i1, j1) + e1b(i2)

            END DO

         END DO loopmm

      END DO mainlooppot

      CALL timestop(handle)

   END SUBROUTINE build_se_qmmm_matrix_low


END MODULE qmmm_se_energy

cell_types::pbc
Definition cell_types.F:92

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
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

cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15

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_dbcsr_output
DBCSR output in CP2K.
Definition cp_dbcsr_output.F:17

cp_dbcsr_output::cp_dbcsr_write_sparse_matrix
subroutine, public cp_dbcsr_write_sparse_matrix(sparse_matrix, before, after, qs_env, para_env, first_row, last_row, first_col, last_col, scale, output_unit, omit_headers)
...
Definition cp_dbcsr_output.F:163

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

cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25

cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:803

cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1013

cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103

cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345

input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17

input_constants::do_qmmm_none
integer, parameter, public do_qmmm_none
Definition input_constants.F:384

input_constants::do_method_pchg
integer, parameter, public do_method_pchg
Definition input_constants.F:250

input_constants::do_method_pdg
integer, parameter, public do_method_pdg
Definition input_constants.F:250

input_constants::do_qmmm_pcharge
integer, parameter, public do_qmmm_pcharge
Definition input_constants.F:384

input_constants::do_method_pnnl
integer, parameter, public do_method_pnnl
Definition input_constants.F:250

input_constants::do_qmmm_coulomb
integer, parameter, public do_qmmm_coulomb
Definition input_constants.F:384

input_constants::do_method_rm1
integer, parameter, public do_method_rm1
Definition input_constants.F:250

input_constants::do_qmmm_swave
integer, parameter, public do_qmmm_swave
Definition input_constants.F:384

input_constants::do_method_pm3
integer, parameter, public do_method_pm3
Definition input_constants.F:250

input_constants::do_method_mndo
integer, parameter, public do_method_mndo
Definition input_constants.F:250

input_constants::do_method_mndod
integer, parameter, public do_method_mndod
Definition input_constants.F:250

input_constants::do_method_am1
integer, parameter, public do_method_am1
Definition input_constants.F:250

input_constants::do_qmmm_gauss
integer, parameter, public do_qmmm_gauss
Definition input_constants.F:384

input_constants::do_method_pm6fm
integer, parameter, public do_method_pm6fm
Definition input_constants.F:250

input_constants::do_method_pm6
integer, parameter, public do_method_pm6
Definition input_constants.F:250

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

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

list
An array-based list which grows on demand. When the internal array is full, a new array of twice the ...
Definition list.F:24

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

multipole_types
Multipole structure: for multipole (fixed and induced) in FF based MD.
Definition multipole_types.F:12

multipole_types::do_multipole_none
integer, parameter, public do_multipole_none
Definition multipole_types.F:31

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

qmmm_se_energy
Calculation of the QMMM Hamiltonian integral matrix <a|\sum_i q_i|b> for semi-empirical methods.
Definition qmmm_se_energy.F:13

qmmm_se_energy::build_se_qmmm_matrix
subroutine, public build_se_qmmm_matrix(qs_env, qmmm_env, particles_mm, mm_cell, para_env)
Constructs the 1-el semi-empirical hamiltonian.
Definition qmmm_se_energy.F:88

qmmm_types_low
Definition qmmm_types_low.F:13

qmmm_util
Definition qmmm_util.F:13

qmmm_util::spherical_cutoff_factor
subroutine, public spherical_cutoff_factor(spherical_cutoff, rij, factor)
Computes a spherical cutoff factor for the QMMM interactions.
Definition qmmm_util.F:615

qs_energy_types
Definition qs_energy_types.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_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_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_qmmm_types
Definition qs_ks_qmmm_types.F:13

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_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_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17

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_overlap
Calculation of overlap matrix, its derivatives and forces.
Definition qs_overlap.F:19

qs_overlap::build_overlap_matrix
subroutine, public build_overlap_matrix(ks_env, matrix_s, matrixkp_s, matrix_name, nderivative, basis_type_a, basis_type_b, sab_nl, calculate_forces, matrix_p, matrixkp_p)
Calculation of the overlap matrix over Cartesian Gaussian functions.
Definition qs_overlap.F:120

semi_empirical_int_arrays
Arrays of parameters used in the semi-empirical calculations \References Everywhere in this module TC...
Definition semi_empirical_int_arrays.F:17

semi_empirical_int_arrays::se_orbital_pointer
integer, dimension(9), public se_orbital_pointer
Definition semi_empirical_int_arrays.F:30

semi_empirical_integrals
Set of wrappers for semi-empirical analytical/numerical Integrals routines.
Definition semi_empirical_integrals.F:16

semi_empirical_integrals::rotnuc
subroutine, public rotnuc(sepi, sepj, rij, e1b, e2a, itype, anag, se_int_control, se_taper, store_int_env)
wrapper for numerical/analytical 1 center 1 electron integrals
Definition semi_empirical_integrals.F:222

semi_empirical_integrals::corecore
subroutine, public corecore(sepi, sepj, rij, enuc, itype, anag, se_int_control, se_taper)
wrapper for numerical/analytical routines core-core integrals, since are evaluated only once do not n...
Definition semi_empirical_integrals.F:398

semi_empirical_types
Definition of the semi empirical parameter types.
Definition semi_empirical_types.F:12

semi_empirical_types::semi_empirical_create
subroutine, public semi_empirical_create(sep)
Allocate semi-empirical type.
Definition semi_empirical_types.F:189

semi_empirical_types::setup_se_int_control_type
subroutine, public setup_se_int_control_type(se_int_control, shortrange, do_ewald_r3, do_ewald_gks, integral_screening, max_multipole, pc_coulomb_int)
Setup the Semiempirical integral control type.
Definition semi_empirical_types.F:555

semi_empirical_types::get_se_param
subroutine, public get_se_param(sep, name, typ, defined, z, zeff, natorb, eheat, beta, sto_exponents, uss, upp, udd, uff, alp, eisol, gss, gsp, gpp, gp2, acoul, nr, de, ass, asp, app, hsp, gsd, gpd, gdd, ppddg, dpddg, ngauss)
Get info from the semi-empirical type.
Definition semi_empirical_types.F:363

semi_empirical_types::semi_empirical_release
subroutine, public semi_empirical_release(sep)
Deallocate the semi-empirical type.
Definition semi_empirical_types.F:209

semi_empirical_utils
Working with the semi empirical parameter types.
Definition semi_empirical_utils.F:12

semi_empirical_utils::get_se_type
integer function, public get_se_type(se_method)
Gives back the unique semi_empirical METHOD type.
Definition semi_empirical_utils.F:336

semi_empirical_utils::se_param_set_default
subroutine, public se_param_set_default(sep, z, method)
Initialize parameter for a semi_empirival type.
Definition semi_empirical_utils.F:271

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

cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55

cp_control_types::dft_control_type
Definition cp_control_types.F:559

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

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

qmmm_types_low::qmmm_env_qm_type
...
Definition qmmm_types_low.F:195

qmmm_types_low::qmmm_pot_p_type
Definition qmmm_types_low.F:83

qmmm_types_low::qmmm_pot_type
Real Space Potential.
Definition qmmm_types_low.F:76

qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25

qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215

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

qs_ks_qmmm_types::qs_ks_qmmm_env_type
calculation environment to calculate the ks_qmmm matrix, holds the QM/MM potential and all the needed...
Definition qs_ks_qmmm_types.F:47

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:135

qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67

semi_empirical_types::se_int_control_type
Definition semi_empirical_types.F:136

semi_empirical_types::se_taper_type
Taper type use in semi-empirical calculations.
Definition semi_empirical_types.F:157

semi_empirical_types::semi_empirical_type
Semi-empirical type.
Definition semi_empirical_types.F:57