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https://gitlab.com/scemama/eplf
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Improved eplf function
This commit is contained in:
Anthony Scemama
parent
0e1c2f74a9
commit
e9733253c3
@ -21,7 +21,7 @@ BEGIN_PROVIDER [ double precision, ao_eplf_integral_matrix, (ao_num,ao_num) ]
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double precision :: ao_eplf_integral
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do i=1,ao_num
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do j=i,ao_num
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ao_eplf_integral_matrix(j,i) = ao_eplf_integral(j,i,eplf_gamma,point)
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ao_eplf_integral_matrix(j,i) = ao_eplf_integral(j,i,dble(eplf_gamma),point)
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ao_eplf_integral_matrix(i,j) = ao_eplf_integral_matrix(j,i)
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enddo
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enddo
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@ -237,8 +237,8 @@ BEGIN_PROVIDER [ real, eplf_value_p ]
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if ( (aa > 0.d0).and.(ab > 0.d0) ) then
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aa = min(1.d0,aa)
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ab = min(1.d0,ab)
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aa = -dlog(aa)/eplf_gamma
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ab = -dlog(ab)/eplf_gamma
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aa = -dlog(aa)
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ab = -dlog(ab)
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aa = dsqrt(aa)
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ab = dsqrt(ab)
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eplf_value_p = (aa-ab)/(aa+ab+eps)
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@ -249,93 +249,94 @@ BEGIN_PROVIDER [ real, eplf_value_p ]
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END_PROVIDER
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double precision function ao_eplf_integral_primitive_oneD_numeric(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,parameter :: Npoints=10000
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real :: x, xmin, xmax, dx
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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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xmin = min(xa,xb)
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xmax = max(xa,xb)
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xmin = min(xmin,xr) - 10.
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xmax = max(xmax,xr) + 10.
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dx = (xmax-xmin)/real(Npoints)
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real :: dtemp
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dtemp = 0.
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x = xmin
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integer :: k
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do k=1,Npoints
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dtemp += &
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(x-xa)**i * (x-xb)**j * exp(-(a*(x-xa)**2+b*(x-xb)**2+gmma*(x-xr)**2))
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x = x+dx
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enddo
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ao_eplf_integral_primitive_oneD_numeric = dtemp*dx
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end function
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double precision function ao_eplf_integral_numeric(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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double precision :: ao_eplf_integral_primitive_oneD_numeric
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real :: gmma, center(3), c
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ao_eplf_integral_numeric = 0.d0
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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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c = ao_coef(i,p)*ao_coef(j,q)
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integral = &
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ao_eplf_integral_primitive_oneD_numeric( &
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ao_expo(i,p), &
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nucl_coord(ao_nucl(i),1), &
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ao_power(i,1), &
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ao_expo(j,q), &
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nucl_coord(ao_nucl(j),1), &
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ao_power(j,1), &
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gmma, &
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center(1)) * &
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ao_eplf_integral_primitive_oneD_numeric( &
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ao_expo(i,p), &
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nucl_coord(ao_nucl(i),2), &
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ao_power(i,2), &
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ao_expo(j,q), &
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nucl_coord(ao_nucl(j),2), &
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ao_power(j,2), &
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gmma, &
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center(2)) * &
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ao_eplf_integral_primitive_oneD_numeric( &
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ao_expo(i,p), &
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nucl_coord(ao_nucl(i),3), &
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ao_power(i,3), &
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ao_expo(j,q), &
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nucl_coord(ao_nucl(j),3), &
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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_numeric = ao_eplf_integral_numeric + c*integral
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enddo
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enddo
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end function
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!double precision function ao_eplf_integral_primitive_oneD_numeric(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,parameter :: Npoints=10000
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! real :: x, xmin, xmax, dx
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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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! xmin = min(xa,xb)
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! xmax = max(xa,xb)
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! xmin = min(xmin,xr) - 10.
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! xmax = max(xmax,xr) + 10.
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! dx = (xmax-xmin)/real(Npoints)
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!
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! real :: dtemp
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! dtemp = 0.
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! x = xmin
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! integer :: k
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! do k=1,Npoints
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! dtemp += &
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! (x-xa)**i * (x-xb)**j * exp(-(a*(x-xa)**2+b*(x-xb)**2+gmma*(x-xr)**2))
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! x = x+dx
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! enddo
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! ao_eplf_integral_primitive_oneD_numeric = dtemp*dx
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!
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!end function
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!
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!double precision function ao_eplf_integral_numeric(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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! double precision :: ao_eplf_integral_primitive_oneD_numeric
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! real :: gmma, center(3), c
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!
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!
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! ao_eplf_integral_numeric = 0.d0
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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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! c = ao_coef(i,p)*ao_coef(j,q)
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! integral = &
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! ao_eplf_integral_primitive_oneD_numeric( &
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! ao_expo(i,p), &
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! nucl_coord(ao_nucl(i),1), &
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! ao_power(i,1), &
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! ao_expo(j,q), &
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! nucl_coord(ao_nucl(j),1), &
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! ao_power(j,1), &
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! gmma, &
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! center(1)) * &
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! ao_eplf_integral_primitive_oneD_numeric( &
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! ao_expo(i,p), &
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! nucl_coord(ao_nucl(i),2), &
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! ao_power(i,2), &
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! ao_expo(j,q), &
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! nucl_coord(ao_nucl(j),2), &
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! ao_power(j,2), &
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! gmma, &
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! center(2)) * &
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! ao_eplf_integral_primitive_oneD_numeric( &
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! ao_expo(i,p), &
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! nucl_coord(ao_nucl(i),3), &
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! ao_power(i,3), &
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! ao_expo(j,q), &
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! nucl_coord(ao_nucl(j),3), &
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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_numeric = ao_eplf_integral_numeric + c*integral
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! enddo
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! enddo
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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) :: a,b ! Exponents
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double precision , intent(in) :: gmma ! eplf_gamma
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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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@ -350,31 +351,36 @@ double precision function ao_eplf_integral_primitive_oneD(a,xa,i,b,xb,j,gmma,xr)
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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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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 = 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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if ( c > 32.d0 ) then
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ao_eplf_integral_primitive_oneD = 0.d0
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return
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endif
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c = exp(-c)
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!S(0,0) = dsqrt(pi*inv_p(2))*c
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S(0,0) = 1.d0 ! Factor is applied at the end
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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 = dble(ab(1)*inv_p(1)*xab(1)**2 + &
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ab(2)*inv_p(2)*xab(2)**2)
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! double precision, save :: c_accu(2)
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! c_accu(1) += c
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! c_accu(2) += 1.d0
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! print *, c_accu(1)/c_accu(2)
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if ( c > 32.d0 ) then ! Cut-off on exp(-32)
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ao_eplf_integral_primitive_oneD = 0.d0
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return
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endif
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c = exp(-c)
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! Obara-Saika recursion
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S(0,0) = 1.d0
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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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@ -382,14 +388,14 @@ double precision function ao_eplf_integral_primitive_oneD(a,xa,i,b,xb,j,gmma,xr)
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xab(1) = xp-xa
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xab(2) = xp-xb
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S(1,0) = xab(1) * S(0,0)
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S(1,0) = xab(1) ! * 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) = xab(1) * 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) = xab(2) * S(0,0)
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S(0,1) = xab(2) ! * 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) = xab(2) * S(0,jj) + di(jj)*S(0,jj-1)
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@ -403,7 +409,7 @@ double precision function ao_eplf_integral_primitive_oneD(a,xa,i,b,xb,j,gmma,xr)
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enddo
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enddo
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ao_eplf_integral_primitive_oneD = dsqrt(pi*inv_p(2))*S(i,j)*c ! Application of the factor of S(0,0)
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ao_eplf_integral_primitive_oneD = dsqrt(pi*inv_p(2))*c*S(i,j)
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end function
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@ -412,6 +418,7 @@ double precision function ao_eplf_integral_primitive_oneD(a,xa,i,b,xb,j,gmma,xr)
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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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! double precision, intent(in) :: gmma
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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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@ -485,16 +492,18 @@ double precision function ao_eplf_integral_primitive_oneD(a,xa,i,b,xb,j,gmma,xr)
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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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real, intent(in) :: center(3)
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double precision, intent(in) :: gmma
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!DEC$ ATTRIBUTES FORCEINLINE
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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(ao_prim_num_max < 100)
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ASSERT(i<=ao_num)
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ASSERT(j<=ao_num)
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