pair_potential_coulomb.F

Go to the documentation of this file.

!--------------------------------------------------------------------------------------------------!
!   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                                                      !
!--------------------------------------------------------------------------------------------------!
 
MODULE pair_potential_coulomb
 
   USE kinds,                           ONLY: dp
   USE mathconstants,                   ONLY: oorootpi
   USE pw_poisson_types,                ONLY: do_ewald_none
#include "./base/base_uses.f90"
 
   IMPLICIT NONE
 
   PRIVATE
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'pair_potential_coulomb'
 
   PUBLIC :: potential_coulomb
 
CONTAINS
 
! **************************************************************************************************
!> \brief Evaluates the electrostatic energy and force
!> \param r2 ...
!> \param fscalar ...
!> \param qfac ...
!> \param ewald_type ...
!> \param alpha ...
!> \param beta ...
!> \param interaction_cutoff ...
!> \return ...
!> \author Toon.Verstraelen@gmail.com
! **************************************************************************************************
   FUNCTION potential_coulomb(r2, fscalar, qfac, ewald_type, alpha, beta, &
                              interaction_cutoff)
 
      REAL(kind=dp), INTENT(IN)                          :: r2
      REAL(kind=dp), INTENT(INOUT)                       :: fscalar
      REAL(kind=dp), INTENT(IN)                          :: qfac
      INTEGER, INTENT(IN)                                :: ewald_type
      REAL(kind=dp), INTENT(IN)                          :: alpha, beta, interaction_cutoff
      REAL(kind=dp)                                      :: potential_coulomb
 
      REAL(kind=dp), PARAMETER :: two_over_sqrt_pi = 2.0_dp*oorootpi
 
      REAL(kind=dp)                                      :: r, x1, x2
 
      r = sqrt(r2)
      IF (beta > 0.0_dp) THEN
         IF (ewald_type == do_ewald_none) THEN
            x2 = r*beta
            potential_coulomb = erf(x2)/r
            fscalar = fscalar + qfac*(potential_coulomb - &
                                      two_over_sqrt_pi*exp(-x2*x2)*beta)/r2
         ELSE
            x1 = alpha*r
            x2 = r*beta
            potential_coulomb = (erf(x2) - erf(x1))/r
            fscalar = fscalar + qfac*(potential_coulomb + &
                                      two_over_sqrt_pi*(exp(-x1*x1)*alpha - exp(-x2*x2)*beta))/r2
         END IF
      ELSE
         IF (ewald_type == do_ewald_none) THEN
            potential_coulomb = 1.0_dp/r
            fscalar = fscalar + qfac*potential_coulomb/r2
         ELSE
            x1 = alpha*r
            potential_coulomb = erfc(x1)/r
            fscalar = fscalar + qfac*(potential_coulomb + &
                                      two_over_sqrt_pi*exp(-x1*x1)*alpha)/r2
         END IF
      END IF
 
      potential_coulomb = qfac*(potential_coulomb - interaction_cutoff)
 
   END FUNCTION potential_coulomb
 
END MODULE pair_potential_coulomb