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EPLF acceleration x2
This commit is contained in:
Anthony Scemama
parent
ec34d430dc
commit
07b0dacf6c
@ -217,84 +217,27 @@ double precision function ao_eplf_integral_numeric(i,j,gmma,center)
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end function
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!double precision function ao_eplf_integral_primitive_oneD(a,xa,i,b,xb,j,gmma,xr)
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! implicit none
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! include 'constants.F'
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!
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! real, intent(in) :: a,b,gmma ! Exponents
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! real, intent(in) :: xa,xb,xr ! Centers
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! integer, intent(in) :: i,j ! Powers of xa and xb
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! integer :: ii, jj, kk, ll
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! real :: xp1,xp
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! real :: p1,p
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! double precision :: S(0:i+1,0:j+1)
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! double precision :: inv_p, di(max(i,j)), dj(j), c, c1
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!
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! ASSERT (a>0.)
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! ASSERT (b>0.)
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! ASSERT (i>=0)
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! ASSERT (j>=0)
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!
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! ! Gaussian product
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! call gaussian_product(a,xa,b,xb,c1,p1,xp1)
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! call gaussian_product(p1,xp1,gmma,xr,c,p,xp)
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! inv_p = 1.d0/p
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! S(0,0) = dsqrt(pi*inv_p)*c*c1
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!
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! ! Obara-Saika recursion
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!
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! do ii=1,max(i,j)
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! di(ii) = 0.5d0*inv_p*dble(ii)
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! enddo
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!
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! S(1,0) = (xp-xa) * S(0,0)
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! if (i>1) then
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! do ii=1,i-1
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! S(ii+1,0) = (xp-xa) * S(ii,0) + di(ii)*S(ii-1,0)
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! enddo
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! endif
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!
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! S(0,1) = (xp-xb) * S(0,0)
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! if (j>1) then
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! do jj=1,j-1
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! S(0,jj+1) = (xp-xb) * S(0,jj) + di(jj)*S(0,jj-1)
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! enddo
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! endif
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!
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! do jj=1,j
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! S(1,jj) = (xp-xa) * S(0,jj) + di(jj) * S(0,jj-1)
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! do ii=2,i
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! S(ii,jj) = (xp-xa) * S(ii-1,jj) + di(ii-1) * S(ii-2,jj) + di(jj) * S(ii-1,jj-1)
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! enddo
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! enddo
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!
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! ao_eplf_integral_primitive_oneD = S(i,j)
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!
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!end function
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double precision function ao_eplf_integral_primitive_oneD(a,xa,i,b,xb,j,gmma,xr)
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implicit none
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include 'constants.F'
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real, intent(in) :: a,b,gmma ! Exponents
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real, intent(in) :: xa,xb,xr ! Centers
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integer, intent(in) :: i,j ! Powers of xa and xb
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integer :: ii, jj, kk, ll
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real :: xp1,xp
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real :: p1,p
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double precision :: xpa, xpb
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double precision :: inv_p(2),S00, c
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double precision :: ObaraS
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ASSERT (a>0.)
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ASSERT (b>0.)
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ASSERT (i>=0)
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ASSERT (j>=0)
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! Gaussian products
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!double precision :: t(2), xab(2), ab(2)
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double precision function ao_eplf_integral_primitive_oneD(a,xa,i,b,xb,j,gmma,xr)
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implicit none
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include 'constants.F'
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real, intent(in) :: a,b,gmma ! Exponents
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real, intent(in) :: xa,xb,xr ! Centers
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integer, intent(in) :: i,j ! Powers of xa and xb
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integer :: ii, jj, kk, ll
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real :: xp1,xp
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real :: p1,p
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double precision :: S(0:i+1,0:j+1)
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double precision :: inv_p(2), di(max(i,j)), dj(j), c
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ASSERT (a>0.)
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ASSERT (b>0.)
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ASSERT (i>=0)
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ASSERT (j>=0)
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! Gaussian product
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! Inlined Gaussian products (same as call gaussian_product)
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real :: t(2), xab(2), ab(2)
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!call gaussian_product(a,xa,b,xb,c1,p1,xp1)
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inv_p(1) = 1.d0/(a+b)
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p1 = a+b
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ab(1) = a*b
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@ -310,60 +253,136 @@ double precision function ao_eplf_integral_primitive_oneD(a,xa,i,b,xb,j,gmma,xr)
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c = exp(- real(ab(1)*inv_p(1)*xab(1)**2 + &
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ab(2)*inv_p(2)*xab(2)**2) )
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! inv_p = 1.d0/p
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S(0,0) = dsqrt(pi*inv_p(2))*c
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! Obara-Saika recursion
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do ii=1,max(i,j)
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di(ii) = 0.5d0*inv_p(2)*dble(ii)
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enddo
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S(1,0) = (xp-xa) * S(0,0)
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if (i>1) then
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do ii=1,i-1
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S(ii+1,0) = (xp-xa) * S(ii,0) + di(ii)*S(ii-1,0)
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enddo
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endif
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S(0,1) = (xp-xb) * S(0,0)
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if (j>1) then
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do jj=1,j-1
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S(0,jj+1) = (xp-xb) * S(0,jj) + di(jj)*S(0,jj-1)
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enddo
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endif
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do jj=1,j
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S(1,jj) = (xp-xa) * S(0,jj) + di(jj) * S(0,jj-1)
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do ii=2,i
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S(ii,jj) = (xp-xa) * S(ii-1,jj) + di(ii-1) * S(ii-2,jj) + di(jj) * S(ii-1,jj-1)
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enddo
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enddo
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ao_eplf_integral_primitive_oneD = S(i,j)
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end function
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xpa = xp-xa
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xpb = xp-xb
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S00 = dsqrt(pi*inv_p(2))*c
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ao_eplf_integral_primitive_oneD = ObaraS(i,j,xpa,xpb,inv_p(2),S00)
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end function
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recursive double precision function ObaraS(i,j,xpa,xpb,inv_p,S00) result(res)
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implicit none
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integer, intent(in) :: i, j
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double precision, intent(in) :: xpa, xpb, inv_p
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double precision,intent(in) :: S00
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if (i == 0) then
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if (j == 0) then
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res = S00
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else ! (j>0)
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res = xpb*ObaraS(0,j-1,xpa,xpb,inv_p,S00)
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if (j>1) then
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res += 0.5d0*dble(j-1)*inv_p*ObaraS(0,j-2,xpa,xpb,inv_p,S00)
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endif
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endif ! (i==0).and.(j>0)
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else ! (i>0)
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if (j==0) then
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res = xpa*ObaraS(i-1,0,xpa,xpb,inv_p,S00)
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if (i>1) then
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res += 0.5d0*dble(i-1)*inv_p*ObaraS(i-2,0,xpa,xpb,inv_p,S00)
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endif
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else ! (i>0).and.(j>0)
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res = xpa * ObaraS(i-1,j,xpa,xpb,inv_p,S00)
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if (i>1) then
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res += 0.5d0*dble(i-1)*inv_p*ObaraS(i-2,j,xpa,xpb,inv_p,S00)
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endif
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res += 0.5d0*dble(j)*inv_p*ObaraS(i-1,j-1,xpa,xpb,inv_p,S00)
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endif ! (i>0).and.(j>0)
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endif ! (i>0)
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end function
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!double precision function ao_eplf_integral_primitive_oneD(a,xa,i,b,xb,j,gmma,xr)
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! implicit none
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! include 'constants.F'
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!!
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! real, intent(in) :: a,b,gmma ! Exponents
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! real, intent(in) :: xa,xb,xr ! Centers
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! integer, intent(in) :: i,j ! Powers of xa and xb
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! integer :: ii, jj, kk, ll
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! real :: xp1,xp
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! real :: p1,p
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! double precision :: xpa, xpb
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! double precision :: inv_p(2),S00, c
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! double precision :: ObaraS
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!!
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! ASSERT (a>0.)
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! ASSERT (b>0.)
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! ASSERT (i>=0)
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! ASSERT (j>=0)
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!!
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! ! Inlined Gaussian products (same as call gaussian_product)
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! real :: t(2), xab(2), ab(2)
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! inv_p(1) = 1.d0/(a+b)
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! p1 = a+b
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! ab(1) = a*b
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! inv_p(2) = 1.d0/(p1+gmma)
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! t(1) = (a*xa+b*xb)
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! xab(1) = xa-xb
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! xp1 = t(1)*inv_p(1)
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! p = p1+gmma
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! ab(2) = p1*gmma
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! t(2) = (p1*xp1+gmma*xr)
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! xab(2) = xp1-xr
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! xp = t(2)*inv_p(2)
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! c = exp(- real(ab(1)*inv_p(1)*xab(1)**2 + &
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! ab(2)*inv_p(2)*xab(2)**2) )
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!!
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! xpa = xp-xa
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! xpb = xp-xb
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! S00 = sqrt(real(pi*inv_p(2)))*c
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! ao_eplf_integral_primitive_oneD = ObaraS(i,j,xpa,xpb,inv_p(2),S00)
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!!
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!end function
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!!
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!recursive double precision function ObaraS(i,j,xpa,xpb,inv_p,S00) result(res)
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! implicit none
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! integer, intent(in) :: i, j
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! double precision, intent(in) :: xpa, xpb, inv_p
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! double precision,intent(in) :: S00
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!!
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! if (i == 0) then
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! if (j == 0) then
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! res = S00
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! else ! (j>0)
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! res = xpb*ObaraS(0,j-1,xpa,xpb,inv_p,S00)
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! if (j>1) then
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! res += 0.5d0*dble(j-1)*inv_p*ObaraS(0,j-2,xpa,xpb,inv_p,S00)
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! endif
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! endif ! (i==0).and.(j>0)
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! else ! (i>0)
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! if (j==0) then
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! res = xpa*ObaraS(i-1,0,xpa,xpb,inv_p,S00)
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! if (i>1) then
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! res += 0.5d0*dble(i-1)*inv_p*ObaraS(i-2,0,xpa,xpb,inv_p,S00)
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! endif
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! else ! (i>0).and.(j>0)
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! res = xpa * ObaraS(i-1,j,xpa,xpb,inv_p,S00)
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! if (i>1) then
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! res += 0.5d0*dble(i-1)*inv_p*ObaraS(i-2,j,xpa,xpb,inv_p,S00)
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! endif
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! res += 0.5d0*dble(j)*inv_p*ObaraS(i-1,j-1,xpa,xpb,inv_p,S00)
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! endif ! (i>0).and.(j>0)
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! endif ! (i>0)
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!!
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!end function
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double precision function ao_eplf_integral(i,j,gmma,center)
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implicit none
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integer, intent(in) :: i, j
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integer :: p,q,k
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double precision :: integral
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!DEC$ ATTRIBUTES FORCEINLINE
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double precision :: ao_eplf_integral_primitive_oneD
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real :: gmma, center(3)
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double precision :: buffer(100)
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ASSERT(i>0)
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ASSERT(j>0)
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ASSERT(i<=ao_num)
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ASSERT(j<=ao_num)
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ao_eplf_integral = 0.
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ao_eplf_integral = 0.d0
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do p=1,ao_prim_num_max
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buffer(p) = 0.d0
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enddo
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do q=1,ao_prim_num(j)
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do p=1,ao_prim_num(i)
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integral = &
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@ -394,9 +413,13 @@ double precision function ao_eplf_integral(i,j,gmma,center)
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ao_power(j,3), &
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gmma, &
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center(3))
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ao_eplf_integral += integral*ao_coef(i,p)*ao_coef(j,q)
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! ao_eplf_integral += integral*ao_coef(i,p)*ao_coef(j,q)
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buffer(p) += integral*ao_coef(i,p)*ao_coef(j,q)
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enddo
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enddo
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do p=1,ao_prim_num_max
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ao_eplf_integral += buffer(p)
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enddo
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end function
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