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Integration with the new code

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This commit is contained in:
Thomas Applencourt 2015-05-05 13:39:11 +02:00
parent eeb60de46d
commit db8f905b98
2 changed files with 90 additions and 77 deletions
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165
src/Pseudo_integrals/int.f90
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@ -195,7 +195,7 @@ double precision, intent(in) :: v_kl(kmax,0:lmax),dz_kl(kmax,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, int_prod_bessel_num_soph_p
double precision :: areal,freal,breal,t1,t2,int_prod_bessel
double precision :: arg
integer :: ntot,ntotA,m,mu,mup,k1,k2,k3,ntotB,k1p,k2p,k3p,lambda,lambdap,ktot
@ -276,7 +276,7 @@ if(ac.eq.0.d0.and.bc.eq.0.d0)then
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)*int_prod_bessel_num_soph_p(ktot+2,g_a+g_b+dz_kl(k,l),0,0,areal,breal,arg)
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)
enddo
enddo
@ -309,7 +309,7 @@ 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)= int_prod_bessel_num_soph_p(ktot+2,g_a+g_b+dz_kl(k,l),lambda,lambdap,areal,breal,arg)
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)
enddo
enddo
enddo
@ -431,7 +431,7 @@ 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)= int_prod_bessel_num_soph_p(ktot+2,g_a+g_b+dz_kl(k,l),0,lambdap,areal,breal,arg)
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)
enddo
enddo
enddo
@ -517,7 +517,7 @@ 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)= int_prod_bessel_num_soph_p(ktot+2,g_a+g_b+dz_kl(k,l),lambda,0,areal,breal,arg)
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)
enddo
enddo
enddo
@ -1898,14 +1898,32 @@ end
!!
!! M_n(x) modified spherical bessel function
!!
double precision function int_prod_bessel(l,gam,n,m,a,b)
double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
implicit none
integer n,k,m,q,l,kcp
double precision gam,dblefact,fact,pi,a,b
double precision int,intold,sum,coef_nk,crochet
double precision int,intold,sum,coef_nk,crochet,u,int_prod_bessel_large,freal,arg
logical done
u=(a+b)/(2.d0*dsqrt(gam))
freal=dexp(-arg)
if(a.eq.0.d0.and.b.eq.0.d0)then
if(n.ne.0.or.m.ne.0)then
int_prod_bessel=0.d0
return
endif
int_prod_bessel=crochet(l,gam)*freal
return
endif
if(u.gt.6.d0)then
int_prod_bessel=int_prod_bessel_large(l,gam,n,m,a,b,arg)
return
endif
if(a.ne.0.d0.and.b.ne.0.d0)then
q=0
intold=-1.d0
int=0.d0
@ -1925,17 +1943,12 @@ end
intold=int
endif
enddo
int_prod_bessel=int
if(kcp.gt.100) then
print*,"l",l
print*, "gam", gam
print*, "n", n
print*, "m", m
print*, "a", a
print*, "b", b
print*, "kcp", kcp
print*,'**WARNING** bad convergence in int_prod_bessel'
endif
int_prod_bessel=int*freal
if(kcp.gt.100)then
print*,'**WARNING** bad convergence in int_prod_bessel'
! else
! print*,'kcp=',kcp
endif
return
endif
@ -1944,6 +1957,7 @@ end
int_prod_bessel=0.d0
return
endif
q=0
intold=-1.d0
int=0.d0
@ -1959,7 +1973,7 @@ end
intold=int
endif
enddo
int_prod_bessel=int
int_prod_bessel=int*freal
if(kcp.gt.100)stop '**WARNING** bad convergence in int_prod_bessel'
return
endif
@ -1969,6 +1983,7 @@ end
int_prod_bessel=0.d0
return
endif
q=0
intold=-1.d0
int=0.d0
@ -1984,76 +1999,74 @@ end
intold=int
endif
enddo
int_prod_bessel=int
int_prod_bessel=int*freal
if(kcp.gt.100)stop '**WARNING** bad convergence in int_prod_bessel'
return
endif
if(a.eq.0.d0.and.b.eq.0.d0)then
if(n.ne.0.or.m.ne.0)then
int_prod_bessel=0.d0
return
endif
int_prod_bessel=crochet(l,gam)
return
endif
stop 'pb in int_prod_bessel!!'
end
double precision function int_prod_bessel_num_soph_p(l,gam,n,m,a,b,arg)
double precision function int_prod_bessel_large(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
integer n,m,i,npts,l
double precision gam,a,b
double precision sum,x,bessel_mod,u,factor,arg
double precision xq(100),wq(100)
u=(a+b)/(2.d0*dsqrt(gam))
arg_new=u**2-arg
freal=dexp(arg_new)
v=u/dsqrt(gam)
factor=dexp(u**2-arg)/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
xq(1)= 5.38748089001123
xq(2)= 4.60368244955074
xq(3)= 3.94476404011563
xq(4)= 3.34785456738322
xq(5)= 2.78880605842813
xq(6)= 2.25497400208928
xq(7)= 1.73853771211659
xq(8)= 1.23407621539532
xq(9)= 0.737473728545394
xq(10)= 0.245340708300901
xq(11)=-0.245340708300901
xq(12)=-0.737473728545394
xq(13)=-1.23407621539532
xq(14)=-1.73853771211659
xq(15)=-2.25497400208928
xq(16)=-2.78880605842813
xq(17)=-3.34785456738322
xq(18)=-3.94476404011563
xq(19)=-4.60368244955074
xq(20)=-5.38748089001123
wq(1)= 2.229393645534151E-013
wq(2)= 4.399340992273176E-010
wq(3)= 1.086069370769280E-007
wq(4)= 7.802556478532063E-006
wq(5)= 2.283386360163528E-004
wq(6)= 3.243773342237853E-003
wq(7)= 2.481052088746362E-002
wq(8)= 0.109017206020022
wq(9)= 0.286675505362834
wq(10)= 0.462243669600610
wq(11)= 0.462243669600610
wq(12)= 0.286675505362834
wq(13)= 0.109017206020022
wq(14)= 2.481052088746362E-002
wq(15)= 3.243773342237853E-003
wq(16)= 2.283386360163528E-004
wq(17)= 7.802556478532063E-006
wq(18)= 1.086069370769280E-007
wq(19)= 4.399340992273176E-010
wq(20)= 2.229393645534151E-013
accu=accu*freal
intold=accu*dx
npts=20
! call gauher(xq,wq,npts)
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
sum=0.d0
do i=1,npts
x=(xq(i)+u)/dsqrt(gam)
sum=sum+wq(i)*x**l*bessel_mod(a*x,n)*bessel_mod(b*x,m)*dexp(-(a+b)*x)
enddo
int_prod_bessel_large=sum*factor
end
!! Calculation of

2
tests/unit_test/unit_test.py
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@ -169,7 +169,7 @@ def run_hf(geo, basis, mult=1, pseudo=False, remove_after_sucess=True):
ref_energy["sto-3g"]["methane"] = Energy(-39.7267433402, None)
ref_energy["vdz"]["SO2"] = Energy(None, -41.48912297776174)
ref_energy["vdz"]["HBO"] = Energy(None, -19.11982537379352)
ref_energy["vdz"]["HBO"] = Energy(None, -19.1198251160)
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