commit 432cbe073615d569a816b064ba45c18c67e28311
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date:   Mon May 11 22:17:21 2009 +0200

    Obara Saika for primitive overlap integral

diff --git a/Makefile b/Makefile
new file mode 100644
index 0000000..5bb0761
--- /dev/null
+++ b/Makefile
@@ -0,0 +1,12 @@
+IRPF90 = irpf90  #-a -d
+FC     = ifort 
+FCFLAGS= -O3 -xP
+
+SRC=
+OBJ=
+LIB=
+
+include irpf90.make
+
+irpf90.make: $(wildcard *.irp.f)
+	$(IRPF90)
diff --git a/constants.F b/constants.F
new file mode 100644
index 0000000..7d671f3
--- /dev/null
+++ b/constants.F
@@ -0,0 +1 @@
+   double precision, parameter :: pi=3.14159265359d0
diff --git a/debug.irp.f b/debug.irp.f
new file mode 100644
index 0000000..66d47b8
--- /dev/null
+++ b/debug.irp.f
@@ -0,0 +1,6 @@
+program debug
+ double precision a
+ double precision primitive_overlap
+ a = primitive_overlap(3.d0,-1.d0,3,2.d0,1.d0,4)
+ print *,  a
+end
diff --git a/integral.irp.f b/integral.irp.f
new file mode 100644
index 0000000..ee94fb3
--- /dev/null
+++ b/integral.irp.f
@@ -0,0 +1,73 @@
+subroutine gaussian_product(a,xa,b,xb,k,p,xp)
+ implicit none
+! e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
+
+ double precision, intent(in) :: a,b   ! Exponents
+ double precision, intent(in) :: xa,xb ! Centers
+ double precision, intent(out) :: p    ! New exponent
+ double precision, intent(out) :: xp   ! New center
+ double precision, intent(out) :: k  ! Constant
+
+ double precision:: p_inv
+
+ p = a+b
+ xp = (a*xa+b*xb)
+
+ p_inv = 1./p
+
+ xp = xp*p_inv
+ k = dexp(-a*b*p_inv*(xa-xb)**2)
+
+end subroutine
+
+double precision function primitive_overlap(a,xa,i,b,xb,j)
+ implicit none
+ include 'constants.F'
+ double precision, intent(in)    :: a,b   ! Exponents
+ double precision, intent(in)    :: xa,xb ! Centers
+ integer, intent(in) :: i,j   ! Powers of xa and xb
+
+ integer :: ii, jj, kk, ll
+ double precision:: xp
+ double precision:: p
+ double precision :: S(0:i,0:j)
+ double precision :: inv_2p, di(i), dj(j)
+
+ call gaussian_product(a,xa,b,xb,S(0,0),p,xp)
+ S(0,0) = S(0,0) * dsqrt(pi/p)
+
+ if (i>0) then
+   S(1,0) = (xp-xa) * S(0,0) ! TODO verifier signe
+ endif
+ if (j>0) then
+   S(0,1) = (xp-xb) * S(0,0) ! TODO verifier signe
+ endif
+
+ inv_2p = 1./(2.*p)
+
+ do ii=1,max(i,j)
+  di(ii) = inv_2p * dble(ii)
+ enddo
+
+ if (i>1) then
+  do ii=1,i-1
+   S(ii+1,0) = (xp-xa) * S(ii,0) + di(ii)*S(ii-1,0)
+  enddo
+ endif
+
+ if (j>1) then
+  do jj=1,j-1
+   S(0,jj+1) = (xp-xb) * S(0,jj) + di(jj)*S(0,jj-1)
+  enddo
+ endif
+
+ do jj=1,j
+  do ii=1,i
+   S(ii,jj) = (xp-xa) * S(ii-1,jj) + di(ii-1) * S(ii-2,jj) + di(jj) * S(ii-1,jj-1)
+  enddo
+ enddo
+
+ primitive_overlap = S(i,j)
+
+end function
+