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https://github.com/LCPQ/quantum_package
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New version of int.f90 for big alpha but not to much
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@ -140,7 +140,7 @@ end
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! __ __ _ __ ___ ___ _ _ __| | ___
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! \ \ / / | '_ \/ __|/ _ \ | | |/ _` |/ _ \
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! \ V / | |_) \__ \ __/ |_| | (_| | (_) |
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! \_/ | .__/|___/\___|\__,_|\__,_|\___/
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! \_/ | .__/|___/\___|\__,_|\____|\___/
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! | |
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! |_|
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@ -200,7 +200,7 @@ double precision, intent(in) :: v_kl(kmax_max,0:lmax_max),dz_kl(kmax_max,0:lmax_
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double precision :: fourpi,f,prod,prodp,binom,accu,bigR,bigI,ylm
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double precision :: theta_AC0,phi_AC0,theta_BC0,phi_BC0,ac,bc,big
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double precision :: areal,freal,breal,t1,t2,int_prod_bessel
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double precision :: areal,freal,breal,t1,t2,int_prod_bessel, int_prod_bessel_num_soph_p
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double precision :: arg
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integer :: ntot,ntotA,m,mu,mup,k1,k2,k3,ntotB,k1p,k2p,k3p,lambda,lambdap,ktot
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@ -237,7 +237,7 @@ fourpi=4.d0*dacos(-1.d0)
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ac=dsqrt((a(1)-c(1))**2+(a(2)-c(2))**2+(a(3)-c(3))**2)
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bc=dsqrt((b(1)-c(1))**2+(b(2)-c(2))**2+(b(3)-c(3))**2)
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arg=g_a*ac**2+g_b*bc**2
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if(arg.gt.-dlog(10.d-20))then
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if(arg.gt.-dlog(1.d-20))then
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Vpseudo=0.d0
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return
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endif
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@ -270,7 +270,9 @@ if(ac.eq.0.d0.and.bc.eq.0.d0)then
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do m=-l,l
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prod=bigI(0,0,l,m,n_a(1),n_a(2),n_a(3))
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prodp=bigI(0,0,l,m,n_b(1),n_b(2),n_b(3))
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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)
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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)
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enddo
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enddo
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enddo
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@ -302,8 +304,7 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then
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do lambdap=0,lmax+ntotB
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do k=1,kmax
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do l=0,lmax
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array_R(ktot,k,l,lambda,lambdap)= freal &
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*int_prod_bessel(ktot+2,g_a+g_b+dz_kl(k,l),lambda,lambdap,areal,breal)
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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)
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enddo
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enddo
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enddo
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@ -425,8 +426,7 @@ else if(ac.eq.0.d0.and.bc.ne.0.d0)then
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do k=1,kmax
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do l=0,lmax
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array_R(ktot,k,l,0,lambdap)= freal &
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*int_prod_bessel(ktot+2,g_a+g_b+dz_kl(k,l),0,lambdap,areal,breal)
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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)
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enddo
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enddo
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enddo
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@ -512,9 +512,7 @@ else if(ac.ne.0.d0.and.bc.eq.0.d0)then
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do k=1,kmax
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do l=0,lmax
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array_R(ktot,k,l,lambda,0)= freal &
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*int_prod_bessel(ktot+2,g_a+g_b+dz_kl(k,l),lambda,0,areal,breal)
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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)
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enddo
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enddo
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enddo
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@ -1974,6 +1972,61 @@ end
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stop 'pb in int_prod_bessel!!'
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end
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double precision function int_prod_bessel_num_soph_p(l,gam,n,m,a,b,arg)
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implicit none
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integer :: n,m,l
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double precision :: gam,a,b,arg,arg_new
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double precision :: bessel_mod,factor
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logical :: not_done
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double precision :: bigA,xold,x,dx,accu,intnew,intold,intold2,u,v,freal
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integer :: iter, i, nI, n0
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double precision :: eps
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u=(a+b)/(2.d0*dsqrt(gam))
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arg_new=u**2-arg
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freal=dexp(arg_new)
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v=u/dsqrt(gam)
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bigA=v+dsqrt(-dlog(1.d-15)/gam)
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n0=5
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accu=0.d0
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dx=bigA/(float(n0)-1.d0)
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iter=0
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do i=1,n0
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x=(float(i)-1.d0)*dx
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accu=accu+x**l*dexp(-gam*(x-v)**2)*bessel_mod(a*x,n)*bessel_mod(b*x,m)*dexp(-(a+b)*x)
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enddo
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accu=accu*freal
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intold=accu*dx
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eps=1.d-08
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nI=n0-1
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dx=dx/2.d0
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not_done=.true.
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do while(not_done)
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iter=iter+1
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accu=0.d0
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do i=1,nI
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x=dx+(float(i)-1.d0)*2.d0*dx
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accu=accu+dx*x**l*dexp(-gam*(x-v)**2)*bessel_mod(a*x,n)*bessel_mod(b*x,m)*dexp(-(a+b)*x)
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enddo
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accu=accu*freal
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intnew=intold/2.d0+accu
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if(iter.gt.1.and.dabs(intnew-intold).lt.eps.and.dabs(intnew-intold2).lt.eps)then
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not_done=.false.
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else
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intold2=intold
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intold=intnew
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dx=dx/2.d0
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nI=2*nI
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endif
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enddo
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int_prod_bessel_num_soph_p=intold
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end
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!! Calculation of
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!!
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!! I= \int dx x**l *exp(-gam*x**2) M_n(ax)
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@ -156,7 +156,7 @@
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c = c - Z*NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in)
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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)
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! 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)
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n_kl_dump = n_kl(k,1:kmax,0:lmax)
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@ -167,7 +167,7 @@
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! print*, "kmax",kmax
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! print*, "v_kl",v_kl_dump
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! print*, "n_kl",n_kl_dump
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! print*, n_kl_dump(1,0)
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! print*, n_kl_ump(1,0)
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! print*, n_kl_dump(1,1)
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! print*, "dz_kl",dz_kl_dump
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! print*, dz_kl_dump(1,0)
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@ -180,7 +180,9 @@
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! print*, "beta", beta
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! print*, "C_center",C_center
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! 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)
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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)
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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)
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print*, dump
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! 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)
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! print*, "#################"
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