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https://gitlab.com/scemama/eplf
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Improved EPLF function for large gammas
This commit is contained in:
Anthony Scemama
parent
b638782709
commit
42d8ba45ec
@ -15,6 +15,12 @@
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!
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!end function
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double precision function binom(k,n)
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implicit double precision(a-h,o-z)
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binom=fact(n)/(fact(k)*fact(n-k))
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end
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double precision function fact2(n)
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implicit none
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integer :: n
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@ -80,7 +86,7 @@ double precision function rintgauss(n)
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integer :: n
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rintgauss = sqrt(pi)
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rintgauss = dsqrt_pi
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if ( n == 0 ) then
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return
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else if ( n == 1 ) then
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@ -1 +1,2 @@
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double precision, parameter :: pi=3.14159265359d0
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double precision, parameter :: dsqrt_pi=1.77245385091d0
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@ -5,9 +5,12 @@ BEGIN_PROVIDER [ real, eplf_gamma ]
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END_DOC
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include 'constants.F'
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real :: eps, N
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N = 0.1
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eps = -real(dlog(tiny(1.d0)))
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eplf_gamma = (4./3.*pi*density_value_p/N)**(2./3.) * eps
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! N = 0.1
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! eps = -real(dlog(tiny(1.d0)))
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! eplf_gamma = (4./3.*pi*density_value_p/N)**(2./3.) * eps
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N=0.001
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eps = 50.
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eplf_gamma = eps**2 *0.5d0*(4./9.*pi*density_value_p * N**(-1./3.))**(2./3.)
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!eplf_gamma = 1.e10
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!eplf_gamma = 1.e5
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END_PROVIDER
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@ -339,155 +342,67 @@ double precision function ao_eplf_integral_primitive_oneD(a,xa,i,b,xb,j,gmma,xr)
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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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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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integer :: ii, jj, kk
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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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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 :: alpha, beta, delta, c
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alpha = a*xa*xa + b*xb*xb + gmma*xr*xr
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delta = a*xa + b*xb + gmma*xr
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beta = a + b + gmma
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c = alpha-delta**2/beta
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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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double precision :: u,v,w
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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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enddo
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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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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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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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enddo
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endif
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do jj=1,j
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S(1,jj) = xab(1) * S(0,jj) + di(jj) * S(0,jj-1)
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do ii=2,i
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S(ii,jj) = xab(1) * 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 = dsqrt(pi*inv_p(2))*c*S(i,j)
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end function
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w = 1.d0/sqrt(beta)
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u=delta/beta-xa
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v=delta/beta-xb
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double precision :: fact2, binom, f, ac
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ac = 0.d0
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integer :: istart(0:1)
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istart = (/ 0, 1 /)
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do ii=0,i
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do jj=istart(mod(ii,2)),j,2
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kk=(ii+jj)/2
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f=binom(ii,i)*binom(jj,j)*fact2(ii+jj-1)
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ac += u**(i-ii)*v**(j-jj)*w**(ii+jj)*f/dble(2**kk)
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enddo
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enddo
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ao_eplf_integral_primitive_oneD = dsqrt_pi*w*c*ac
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end function
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double precision function rint(i,xa,a,j,xb,b,xr,gmma)
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implicit double precision(a-h,o-z)
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include 'constants.F'
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beta=a+b+gmma
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w=1.d0/dsqrt(beta)
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alpha=a*xa**2+b*xb**2+gmma*xr**2
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delta=xa*a+xb*b+xr*gmma
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u=delta/beta-xa
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v=delta/beta-xb
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ac=0.d0
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do n=0,i
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do m=0,j
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if(mod(n+m,2).eq.0)then
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k=(n+m)/2
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f=binom(n,i)*binom(m,j)*fact2(n+m-1)
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ac=ac+u**(i-n)*v**(j-m)*w**(n+m)*f/2.d0**k
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endif
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enddo
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enddo
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rint=ac*dsqrt(pi)*w*dexp(-alpha+delta**2/beta)
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end
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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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! 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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! 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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