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added Slater-type envelope
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@ -157,7 +157,18 @@ double precision function j1b_nucl(r)
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integer :: i
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double precision :: a, d, e, x, y, z
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if(j1b_type .eq. 103) then
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if(j1b_type .eq. 102) then
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j1b_nucl = 1.d0
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do i = 1, nucl_num
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a = j1b_pen(i)
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d = ( (r(1) - nucl_coord(i,1)) * (r(1) - nucl_coord(i,1)) &
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+ (r(2) - nucl_coord(i,2)) * (r(2) - nucl_coord(i,2)) &
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+ (r(3) - nucl_coord(i,3)) * (r(3) - nucl_coord(i,3)) )
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j1b_nucl = j1b_nucl - dexp(-a*dsqrt(d))
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enddo
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elseif(j1b_type .eq. 103) then
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j1b_nucl = 1.d0
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do i = 1, nucl_num
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@ -215,7 +226,29 @@ subroutine grad1_j1b_nucl(r, grad)
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double precision :: fact_x, fact_y, fact_z
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double precision :: ax_der, ay_der, az_der, a_expo
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if(j1b_type .eq. 103) then
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if(j1b_type .eq. 102) then
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fact_x = 0.d0
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fact_y = 0.d0
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fact_z = 0.d0
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do i = 1, nucl_num
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a = j1b_pen(i)
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x = r(1) - nucl_coord(i,1)
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y = r(2) - nucl_coord(i,2)
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z = r(3) - nucl_coord(i,3)
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d = dsqrt(x*x + y*y + z*z)
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e = a * dexp(-a*d) / d
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fact_x += e * x
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fact_y += e * y
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fact_z += e * z
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enddo
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grad(1) = fact_x
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grad(2) = fact_y
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grad(3) = fact_z
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elseif(j1b_type .eq. 103) then
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x = r(1)
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y = r(2)
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@ -254,7 +287,7 @@ subroutine grad1_j1b_nucl(r, grad)
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grad(2) = fact_y
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grad(3) = fact_z
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else if(j1b_type .eq. 104) then
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elseif(j1b_type .eq. 104) then
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fact_x = 0.d0
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fact_y = 0.d0
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@ -276,7 +309,7 @@ subroutine grad1_j1b_nucl(r, grad)
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grad(2) = 2.d0 * fact_y
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grad(3) = 2.d0 * fact_z
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else if(j1b_type .eq. 105) then
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elseif(j1b_type .eq. 105) then
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fact_x = 0.d0
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fact_y = 0.d0
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