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atomic_charges.F
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atomic_charges.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2023 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief simple routine to print charges for all atomic charge methods
!> (currently mulliken, lowdin and ddapc)
!> \par History
!> Joost VandeVondele [2006.03]
! **************************************************************************************************
MODULE atomic_charges
USE atomic_kind_types, ONLY: get_atomic_kind
USE kinds, ONLY: dp
USE particle_types, ONLY: particle_type
USE qs_kind_types, ONLY: get_qs_kind,&
qs_kind_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'atomic_charges'
PUBLIC :: print_atomic_charges, print_bond_orders
CONTAINS
! **************************************************************************************************
!> \brief generates a unified output format for atomic charges
!> \param particle_set ...
!> \param qs_kind_set ...
!> \param scr ...
!> \param title ...
!> \param electronic_charges (natom,nspin), the number of electrons of (so positive) per spin
!> if (nspin==1) it is the sum of alpha and beta electrons
!> \param atomic_charges truly the atomic charge (taking Z into account, atoms negative, no spin)
!> \par History
!> 03.2006 created [Joost VandeVondele]
!> \note
!> charges are computed per spin in the LSD case
! **************************************************************************************************
SUBROUTINE print_atomic_charges(particle_set, qs_kind_set, scr, title, electronic_charges, &
atomic_charges)
TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set
TYPE(qs_kind_type), DIMENSION(:), INTENT(IN) :: qs_kind_set
INTEGER, INTENT(IN) :: scr
CHARACTER(LEN=*), INTENT(IN) :: title
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
OPTIONAL :: electronic_charges
REAL(KIND=dp), DIMENSION(:), INTENT(IN), OPTIONAL :: atomic_charges
CHARACTER(len=*), PARAMETER :: routineN = 'print_atomic_charges'
CHARACTER(LEN=2) :: element_symbol
INTEGER :: handle, iatom, ikind, natom, nspin
REAL(KIND=dp) :: total_charge, zeff
CALL timeset(routineN, handle)
IF (PRESENT(electronic_charges)) THEN
nspin = SIZE(electronic_charges, 2)
natom = SIZE(electronic_charges, 1)
ELSE
CPASSERT(PRESENT(atomic_charges))
natom = SIZE(atomic_charges, 1)
nspin = 0
END IF
IF (scr > 0) THEN
IF (SIZE(particle_set) /= natom) THEN
CPABORT("Unexpected number of atoms/charges")
END IF
WRITE (scr, '(T2,A)') title
SELECT CASE (nspin)
CASE (0, 1)
IF (title == "RESP charges:") THEN
WRITE (scr, '(A)') " Type | Atom | Charge"
ELSE
WRITE (scr, '(A)') " Atom | Charge"
END IF
CASE DEFAULT
WRITE (scr, '(A)') " Atom | Charge | Spin diff charge"
END SELECT
total_charge = 0.0_dp
WRITE (scr, '(A)') ""
DO iatom = 1, natom
CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, &
element_symbol=element_symbol, kind_number=ikind)
CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff)
SELECT CASE (nspin)
CASE (0)
IF (title == "RESP charges:") THEN
WRITE (scr, '(T3,A4,2X,I6,A2,A2,F12.6)') "RESP", iatom, " ", element_symbol, atomic_charges(iatom)
total_charge = total_charge + atomic_charges(iatom)
ELSE
WRITE (scr, '(I6,A2,A2,F12.6)') iatom, " ", element_symbol, atomic_charges(iatom)
total_charge = total_charge + atomic_charges(iatom)
END IF
CASE (1)
WRITE (scr, '(I6,A2,A2,F12.6)') iatom, " ", element_symbol, zeff - electronic_charges(iatom, 1)
total_charge = total_charge + zeff - electronic_charges(iatom, 1)
CASE DEFAULT
WRITE (scr, '(I6,A2,A2,2F12.6)') iatom, " ", element_symbol, &
zeff - (electronic_charges(iatom, 1) + electronic_charges(iatom, 2)), &
(electronic_charges(iatom, 1) - electronic_charges(iatom, 2))
total_charge = total_charge + zeff - (electronic_charges(iatom, 1) + electronic_charges(iatom, 2))
END SELECT
END DO
IF (title == "RESP charges:") THEN
WRITE (scr, '(A,F10.6)') " Total ", total_charge
ELSE
WRITE (scr, '(A,F10.6)') " Total ", total_charge
END IF
WRITE (scr, '(A)') ""
END IF
CALL timestop(handle)
END SUBROUTINE print_atomic_charges
! **************************************************************************************************
!> \brief ...
!> \param particle_set ...
!> \param qs_kind_set ...
!> \param scr ...
!> \param charge ...
!> \param dipole ...
!> \param quadrupole ...
! **************************************************************************************************
SUBROUTINE print_multipoles(particle_set, qs_kind_set, scr, charge, dipole, quadrupole)
TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set
TYPE(qs_kind_type), DIMENSION(:), INTENT(IN) :: qs_kind_set
INTEGER, INTENT(IN) :: scr
REAL(KIND=dp), DIMENSION(:), INTENT(IN), OPTIONAL :: charge
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
OPTIONAL :: dipole
REAL(KIND=dp), DIMENSION(:, :, :), INTENT(IN), &
OPTIONAL :: quadrupole
CHARACTER(len=*), PARAMETER :: routineN = 'print_multipoles'
CHARACTER(LEN=2) :: element_symbol
INTEGER :: handle, i, iatom, ikind, natom
REAL(KIND=dp) :: zeff
CALL timeset(routineN, handle)
natom = 0
IF (PRESENT(charge)) THEN
natom = SIZE(charge)
END IF
IF (scr > 0) THEN
WRITE (scr, '(T2,A)') 'multipoles:'
DO iatom = 1, natom
CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, &
element_symbol=element_symbol, kind_number=ikind)
CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff)
WRITE (scr, '(a,i5)') ' iatom= ', iatom
WRITE (scr, '(a,a2)') ' element_symbol= ', element_symbol
WRITE (scr, '(a,f20.10)') ' zeff= ', zeff
WRITE (scr, '(a, f20.10)') 'charge = ', charge(iatom)
WRITE (scr, '(a,3f20.10)') 'dipole = ', dipole(:, iatom)
WRITE (scr, '(a)') 'quadrupole = '
DO i = 1, 3
WRITE (scr, '(3f20.10)') quadrupole(i, :, iatom)
END DO
END DO
WRITE (scr, '(A)') ""
END IF
CALL timestop(handle)
END SUBROUTINE print_multipoles
! **************************************************************************************************
!> \brief Print Mayer bond orders
!> \param particle_set ...
!> \param scr ...
!> \param bond_orders (natom,natom)
!> \par History
!> 12.2016 created [JGH]
! **************************************************************************************************
SUBROUTINE print_bond_orders(particle_set, scr, bond_orders)
TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set
INTEGER, INTENT(IN) :: scr
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: bond_orders
CHARACTER(LEN=2) :: el1, el2
INTEGER :: iatom, jatom, natom
IF (scr > 0) THEN
natom = SIZE(bond_orders, 1)
IF (SIZE(particle_set) /= natom) THEN
CPABORT("Unexpected number of atoms/charges")
END IF
WRITE (scr, '(/,T2,A)') "Mayer Bond Orders"
WRITE (scr, '(T2,A,T20,A,T40,A)') " Type Atom 1 ", " Type Atom 2 ", " Bond Order "
DO iatom = 1, natom
CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, element_symbol=el1)
DO jatom = iatom + 1, natom
CALL get_atomic_kind(atomic_kind=particle_set(jatom)%atomic_kind, element_symbol=el2)
IF (bond_orders(iatom, jatom) > 0.1_dp) THEN
WRITE (scr, '(T6,A2,I6,T24,A2,I6,T40,F12.6)') el1, iatom, el2, jatom, bond_orders(iatom, jatom)
END IF
END DO
END DO
END IF
END SUBROUTINE print_bond_orders
END MODULE atomic_charges