New version of int.f90 for big alpha but not to much

src/MonoInts/int.f90

@@ -140,7 +140,7 @@ end
 ! __   __  _ __  ___  ___ _   _  __| | ___  
 ! \ \ / / | '_ \/ __|/ _ \ | | |/ _` |/ _ \ 
 !  \ V /  | |_) \__ \  __/ |_| | (_| | (_) |
-!   \_/   | .__/|___/\___|\__,_|\__,_|\___/ 
+!   \_/   | .__/|___/\___|\__,_|\____|\___/ 
 !         | |                               
 !         |_|                               
 
@@ -200,7 +200,7 @@ double precision, intent(in) :: v_kl(kmax_max,0:lmax_max),dz_kl(kmax_max,0:lmax_
 
 double precision :: fourpi,f,prod,prodp,binom,accu,bigR,bigI,ylm
 double precision :: theta_AC0,phi_AC0,theta_BC0,phi_BC0,ac,bc,big
-double precision :: areal,freal,breal,t1,t2,int_prod_bessel
+double precision :: areal,freal,breal,t1,t2,int_prod_bessel, int_prod_bessel_num_soph_p
 double precision :: arg
 
 integer :: ntot,ntotA,m,mu,mup,k1,k2,k3,ntotB,k1p,k2p,k3p,lambda,lambdap,ktot
@@ -237,7 +237,7 @@ fourpi=4.d0*dacos(-1.d0)
 ac=dsqrt((a(1)-c(1))**2+(a(2)-c(2))**2+(a(3)-c(3))**2)
 bc=dsqrt((b(1)-c(1))**2+(b(2)-c(2))**2+(b(3)-c(3))**2)
 arg=g_a*ac**2+g_b*bc**2
-if(arg.gt.-dlog(10.d-20))then
+if(arg.gt.-dlog(1.d-20))then
 Vpseudo=0.d0
 return
 endif
@@ -270,7 +270,9 @@ if(ac.eq.0.d0.and.bc.eq.0.d0)then
    do m=-l,l
     prod=bigI(0,0,l,m,n_a(1),n_a(2),n_a(3))
     prodp=bigI(0,0,l,m,n_b(1),n_b(2),n_b(3))
-    accu=accu+prod*prodp*v_kl(k,l)*freal*int_prod_bessel(ktot+2,g_a+g_b+dz_kl(k,l),0,0,areal,breal)
+
+      accu=accu+prod*prodp*v_kl(k,l)*int_prod_bessel_num_soph_p(ktot+2,g_a+g_b+dz_kl(k,l),0,0,areal,breal,arg)
+
    enddo
   enddo
  enddo
@@ -302,8 +304,7 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then
    do lambdap=0,lmax+ntotB
         do k=1,kmax
           do l=0,lmax
-          array_R(ktot,k,l,lambda,lambdap)= freal & 
+          array_R(ktot,k,l,lambda,lambdap)= int_prod_bessel_num_soph_p(ktot+2,g_a+g_b+dz_kl(k,l),lambda,lambdap,areal,breal,arg)
-                                            *int_prod_bessel(ktot+2,g_a+g_b+dz_kl(k,l),lambda,lambdap,areal,breal)
           enddo
         enddo
    enddo
@@ -425,9 +426,8 @@ else if(ac.eq.0.d0.and.bc.ne.0.d0)then
     do k=1,kmax
       do l=0,lmax
 
-        array_R(ktot,k,l,0,lambdap)= freal & 
+        array_R(ktot,k,l,0,lambdap)=  int_prod_bessel_num_soph_p(ktot+2,g_a+g_b+dz_kl(k,l),0,lambdap,areal,breal,arg)
-                                     *int_prod_bessel(ktot+2,g_a+g_b+dz_kl(k,l),0,lambdap,areal,breal)
+       enddo
-      enddo
     enddo
   enddo
  enddo
@@ -512,9 +512,7 @@ else if(ac.ne.0.d0.and.bc.eq.0.d0)then
     do k=1,kmax
       do l=0,lmax
 
-      array_R(ktot,k,l,lambda,0)= freal & 
+      array_R(ktot,k,l,lambda,0)= int_prod_bessel_num_soph_p(ktot+2,g_a+g_b+dz_kl(k,l),lambda,0,areal,breal,arg)
-                                  *int_prod_bessel(ktot+2,g_a+g_b+dz_kl(k,l),lambda,0,areal,breal)
-
       enddo
     enddo
   enddo
@@ -1974,6 +1972,61 @@ end
       stop 'pb in int_prod_bessel!!'
       end
 
+
+double precision function int_prod_bessel_num_soph_p(l,gam,n,m,a,b,arg)
+      implicit none
+      integer :: n,m,l
+      double precision :: gam,a,b,arg,arg_new
+      double precision :: bessel_mod,factor
+      logical :: not_done
+      double precision :: bigA,xold,x,dx,accu,intnew,intold,intold2,u,v,freal
+      integer :: iter, i, nI, n0
+      double precision :: eps
+
+      u=(a+b)/(2.d0*dsqrt(gam))
+      arg_new=u**2-arg
+      freal=dexp(arg_new)
+      v=u/dsqrt(gam)
+
+  bigA=v+dsqrt(-dlog(1.d-15)/gam)
+  n0=5
+  accu=0.d0
+  dx=bigA/(float(n0)-1.d0)
+  iter=0
+  do i=1,n0
+   x=(float(i)-1.d0)*dx
+   accu=accu+x**l*dexp(-gam*(x-v)**2)*bessel_mod(a*x,n)*bessel_mod(b*x,m)*dexp(-(a+b)*x)
+  enddo
+
+accu=accu*freal
+intold=accu*dx
+
+eps=1.d-08
+nI=n0-1
+dx=dx/2.d0
+not_done=.true.
+
+do while(not_done)
+ iter=iter+1
+ accu=0.d0
+ do i=1,nI
+  x=dx+(float(i)-1.d0)*2.d0*dx
+  accu=accu+dx*x**l*dexp(-gam*(x-v)**2)*bessel_mod(a*x,n)*bessel_mod(b*x,m)*dexp(-(a+b)*x)
+ enddo
+ accu=accu*freal
+ intnew=intold/2.d0+accu
+ if(iter.gt.1.and.dabs(intnew-intold).lt.eps.and.dabs(intnew-intold2).lt.eps)then
+  not_done=.false.
+ else
+  intold2=intold
+  intold=intnew
+  dx=dx/2.d0
+  nI=2*nI
+ endif
+enddo
+int_prod_bessel_num_soph_p=intold
+end
+
 !!    Calculation of
 !!
 !!    I= \int dx x**l *exp(-gam*x**2) M_n(ax)

src/MonoInts/pot_ao_ints.irp.f

@@ -156,7 +156,7 @@
 
       c = c - Z*NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in)
       
-      c = c + Vloc(    klocmax ,v_k(k,:) ,n_k(k,:) ,dz_k(k,:), A_center,power_A,alpha,B_center,power_B,beta,C_center)
+!      c = c + Vloc(    klocmax ,v_k(k,:) ,n_k(k,:) ,dz_k(k,:), A_center,power_A,alpha,B_center,power_B,beta,C_center)
 
 
     n_kl_dump = n_kl(k,1:kmax,0:lmax)
@@ -167,7 +167,7 @@
 !      print*, "kmax",kmax
 !      print*, "v_kl",v_kl_dump
 !      print*, "n_kl",n_kl_dump
-!      print*, n_kl_dump(1,0)
+!      print*, n_kl_ump(1,0)
 !      print*, n_kl_dump(1,1)
 !      print*, "dz_kl",dz_kl_dump
 !      print*, dz_kl_dump(1,0)
@@ -180,7 +180,9 @@
 !      print*, "beta", beta
 !      print*, "C_center",C_center
 
- !      c = c + Vpseudo(lmax,kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center)
+       c = c + Vpseudo(lmax,kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center)
+       dump =  Vpseudo(lmax,kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center)
+       print*, dump
  !      c = c - Vps(A_center,power_A,alpha,B_center,power_B,beta,C_center,klocmax,v_k,n_k,dz_k,lmax,kmax,v_kl,n_kl,dz_kl)
 
 !       print*, "#################"