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https://github.com/LCPQ/quantum_package
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Integration with the new code
This commit is contained in:
Thomas Applencourt
parent
eeb60de46d
commit
db8f905b98
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@ -195,7 +195,7 @@ double precision, intent(in) :: v_kl(kmax,0:lmax),dz_kl(kmax,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, int_prod_bessel_num_soph_p
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double precision :: areal,freal,breal,t1,t2,int_prod_bessel
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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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@ -276,7 +276,7 @@ if(ac.eq.0.d0.and.bc.eq.0.d0)then
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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)*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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accu=accu+prod*prodp*v_kl(k,l)*int_prod_bessel(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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@ -309,7 +309,7 @@ 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)= 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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array_R(ktot,k,l,lambda,lambdap)= int_prod_bessel(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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@ -431,7 +431,7 @@ 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)= 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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array_R(ktot,k,l,0,lambdap)= int_prod_bessel(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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@ -517,7 +517,7 @@ 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)= 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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array_R(ktot,k,l,lambda,0)= int_prod_bessel(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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@ -1898,14 +1898,32 @@ end
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!!
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!! M_n(x) modified spherical bessel function
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!!
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double precision function int_prod_bessel(l,gam,n,m,a,b)
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double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
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implicit none
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integer n,k,m,q,l,kcp
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double precision gam,dblefact,fact,pi,a,b
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double precision int,intold,sum,coef_nk,crochet
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double precision int,intold,sum,coef_nk,crochet,u,int_prod_bessel_large,freal,arg
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logical done
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u=(a+b)/(2.d0*dsqrt(gam))
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freal=dexp(-arg)
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if(a.eq.0.d0.and.b.eq.0.d0)then
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if(n.ne.0.or.m.ne.0)then
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int_prod_bessel=0.d0
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return
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endif
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int_prod_bessel=crochet(l,gam)*freal
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return
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endif
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if(u.gt.6.d0)then
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int_prod_bessel=int_prod_bessel_large(l,gam,n,m,a,b,arg)
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return
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endif
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if(a.ne.0.d0.and.b.ne.0.d0)then
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q=0
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intold=-1.d0
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int=0.d0
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@ -1925,17 +1943,12 @@ end
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intold=int
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endif
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enddo
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int_prod_bessel=int
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if(kcp.gt.100) then
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print*,"l",l
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print*, "gam", gam
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print*, "n", n
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print*, "m", m
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print*, "a", a
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print*, "b", b
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print*, "kcp", kcp
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print*,'**WARNING** bad convergence in int_prod_bessel'
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endif
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int_prod_bessel=int*freal
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if(kcp.gt.100)then
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print*,'**WARNING** bad convergence in int_prod_bessel'
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! else
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! print*,'kcp=',kcp
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endif
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return
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endif
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@ -1944,6 +1957,7 @@ end
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int_prod_bessel=0.d0
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return
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endif
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q=0
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intold=-1.d0
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int=0.d0
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@ -1959,7 +1973,7 @@ end
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intold=int
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endif
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enddo
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int_prod_bessel=int
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int_prod_bessel=int*freal
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if(kcp.gt.100)stop '**WARNING** bad convergence in int_prod_bessel'
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return
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endif
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@ -1969,6 +1983,7 @@ end
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int_prod_bessel=0.d0
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return
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endif
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q=0
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intold=-1.d0
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int=0.d0
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@ -1984,76 +1999,74 @@ end
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intold=int
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endif
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enddo
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int_prod_bessel=int
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int_prod_bessel=int*freal
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if(kcp.gt.100)stop '**WARNING** bad convergence in int_prod_bessel'
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return
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endif
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if(a.eq.0.d0.and.b.eq.0.d0)then
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if(n.ne.0.or.m.ne.0)then
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int_prod_bessel=0.d0
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return
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endif
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int_prod_bessel=crochet(l,gam)
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return
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endif
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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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double precision function int_prod_bessel_large(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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integer n,m,i,npts,l
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double precision gam,a,b
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double precision sum,x,bessel_mod,u,factor,arg
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double precision xq(100),wq(100)
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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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factor=dexp(u**2-arg)/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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xq(1)= 5.38748089001123
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xq(2)= 4.60368244955074
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xq(3)= 3.94476404011563
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xq(4)= 3.34785456738322
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xq(5)= 2.78880605842813
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xq(6)= 2.25497400208928
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xq(7)= 1.73853771211659
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xq(8)= 1.23407621539532
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xq(9)= 0.737473728545394
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xq(10)= 0.245340708300901
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xq(11)=-0.245340708300901
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xq(12)=-0.737473728545394
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xq(13)=-1.23407621539532
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xq(14)=-1.73853771211659
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xq(15)=-2.25497400208928
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xq(16)=-2.78880605842813
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xq(17)=-3.34785456738322
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xq(18)=-3.94476404011563
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xq(19)=-4.60368244955074
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xq(20)=-5.38748089001123
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wq(1)= 2.229393645534151E-013
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wq(2)= 4.399340992273176E-010
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wq(3)= 1.086069370769280E-007
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wq(4)= 7.802556478532063E-006
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wq(5)= 2.283386360163528E-004
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wq(6)= 3.243773342237853E-003
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wq(7)= 2.481052088746362E-002
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wq(8)= 0.109017206020022
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wq(9)= 0.286675505362834
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wq(10)= 0.462243669600610
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wq(11)= 0.462243669600610
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wq(12)= 0.286675505362834
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wq(13)= 0.109017206020022
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wq(14)= 2.481052088746362E-002
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wq(15)= 3.243773342237853E-003
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wq(16)= 2.283386360163528E-004
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wq(17)= 7.802556478532063E-006
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wq(18)= 1.086069370769280E-007
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wq(19)= 4.399340992273176E-010
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wq(20)= 2.229393645534151E-013
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accu=accu*freal
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intold=accu*dx
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npts=20
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! call gauher(xq,wq,npts)
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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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sum=0.d0
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do i=1,npts
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x=(xq(i)+u)/dsqrt(gam)
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sum=sum+wq(i)*x**l*bessel_mod(a*x,n)*bessel_mod(b*x,m)*dexp(-(a+b)*x)
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enddo
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int_prod_bessel_large=sum*factor
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end
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!! Calculation of
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@ -169,7 +169,7 @@ def run_hf(geo, basis, mult=1, pseudo=False, remove_after_sucess=True):
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ref_energy["sto-3g"]["methane"] = Energy(-39.7267433402, None)
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ref_energy["vdz"]["SO2"] = Energy(None, -41.48912297776174)
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ref_energy["vdz"]["HBO"] = Energy(None, -19.11982537379352)
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ref_energy["vdz"]["HBO"] = Energy(None, -19.1198251160)
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# G l o b a l _ v a r i a b l e #
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