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19 lines
648 B
Forth
19 lines
648 B
Forth
double precision function mo_r(i,r)
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implicit none
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integer :: i
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double precision :: r(3)
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integer :: j
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double precision :: x_center,y_center,z_center,r_center
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mo_r = 0.d0
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do j = 1, prim_num
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if(dabs(prim_mo_coef(j,i)).lt.1.d-10)cycle
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x_center = r(1) - nucl_coord(prim_nucl(j),1)
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y_center = r(2) - nucl_coord(prim_nucl(j),2)
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z_center = r(3) - nucl_coord(prim_nucl(j),3)
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r_center = x_center*x_center + y_center*y_center + z_center*z_center
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mo_r = mo_r + prim_mo_coef(j,i) * (x_center ** (prim_power(j,1)) * y_center ** (prim_power(j,2)) * z_center ** (prim_power(j,3)) &
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* dexp(-prim_expo(j) * r_center))
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enddo
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end
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