67 lines
2.2 KiB
Fortran
67 lines
2.2 KiB
Fortran
IMPLICIT NONE
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INTEGER, PARAMETER :: dp=KIND(0.0D0)
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REAL(KIND=dp) :: res
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res=exp_radius_very_extended( 0 , 1 , 0 , 1, &
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(/0.0D0,0.0D0,0.0D0/),&
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(/1.0D0,0.0D0,0.0D0/),&
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(/1.0D0,0.0D0,0.0D0/),&
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1.0D0,1.0D0,1.0D0,1.0D0)
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if (res.ne.1.0d0) call abort()
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CONTAINS
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FUNCTION exp_radius_very_extended(la_min,la_max,lb_min,lb_max,ra,rb,rp,&
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zetp,eps,prefactor,cutoff) RESULT(radius)
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INTEGER, INTENT(IN) :: la_min, la_max, lb_min, lb_max
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REAL(KIND=dp), INTENT(IN) :: ra(3), rb(3), rp(3), zetp, &
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eps, prefactor, cutoff
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REAL(KIND=dp) :: radius
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INTEGER :: i, ico, j, jco, la(3), lb(3), &
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lxa, lxb, lya, lyb, lza, lzb
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REAL(KIND=dp) :: bini, binj, coef(0:20), &
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epsin_local, polycoef(0:60), &
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prefactor_local, rad_a, &
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rad_b, s1, s2
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epsin_local=1.0E-2_dp
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prefactor_local=prefactor*MAX(1.0_dp,cutoff)
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rad_a=SQRT(SUM((ra-rp)**2))
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rad_b=SQRT(SUM((rb-rp)**2))
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polycoef(0:la_max+lb_max)=0.0_dp
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DO lxa=0,la_max
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DO lxb=0,lb_max
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coef(0:la_max+lb_max)=0.0_dp
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bini=1.0_dp
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s1=1.0_dp
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DO i=0,lxa
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binj=1.0_dp
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s2=1.0_dp
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DO j=0,lxb
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coef(lxa+lxb-i-j)=coef(lxa+lxb-i-j) + bini*binj*s1*s2
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binj=(binj*(lxb-j))/(j+1)
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s2=s2*(rad_b)
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ENDDO
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bini=(bini*(lxa-i))/(i+1)
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s1=s1*(rad_a)
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ENDDO
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DO i=0,lxa+lxb
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polycoef(i)=MAX(polycoef(i),coef(i))
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ENDDO
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ENDDO
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ENDDO
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polycoef(0:la_max+lb_max)=polycoef(0:la_max+lb_max)*prefactor_local
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radius=0.0_dp
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DO i=0,la_max+lb_max
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radius=MAX(radius,polycoef(i)**(i+1))
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ENDDO
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END FUNCTION exp_radius_very_extended
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END
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