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