mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
Corrected bug for CO2 in pseudopotentials
This commit is contained in:
parent
58ada7058f
commit
70423eb4f0
@ -702,7 +702,7 @@ integer n_k(klocmax_max)
|
||||
double precision a(3),g_a,b(3),g_b,c(3),d(3)
|
||||
integer n_a(3),n_b(3),ntotA,ntotB,ntot,m
|
||||
integer i,l,k,ktot,k1,k2,k3,k1p,k2p,k3p
|
||||
double precision f,fourpi,ac,bc,freal,d2,dreal,theta_DC0,phi_DC0
|
||||
double precision f,fourpi,ac,bc,freal,d2,dreal,theta_DC0,phi_DC0,coef
|
||||
double precision,allocatable :: array_R_loc(:,:,:)
|
||||
double precision,allocatable :: array_coefs(:,:,:,:,:,:)
|
||||
double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
|
||||
@ -713,100 +713,119 @@ double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
|
||||
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
|
||||
Vloc=0.d0
|
||||
return
|
||||
Vloc=0.d0
|
||||
return
|
||||
endif
|
||||
|
||||
|
||||
ntotA=n_a(1)+n_a(2)+n_a(3)
|
||||
ntotB=n_b(1)+n_b(2)+n_b(3)
|
||||
ntot=ntotA+ntotB
|
||||
|
||||
|
||||
if(ac.eq.0.d0.and.bc.eq.0.d0)then
|
||||
accu=0.d0
|
||||
|
||||
do k=1,klocmax
|
||||
accu=accu+v_k(k)*crochet(n_k(k)+2+ntot,g_a+g_b+dz_k(k))
|
||||
enddo
|
||||
Vloc=accu*fourpi*bigI(0,0,0,0,n_a(1)+n_b(1),n_a(2)+n_b(2),n_a(3)+n_b(3))
|
||||
!bigI frequently is null
|
||||
return
|
||||
accu=0.d0
|
||||
|
||||
do k=1,klocmax
|
||||
accu=accu+v_k(k)*crochet(n_k(k)+2+ntot,g_a+g_b+dz_k(k))
|
||||
enddo
|
||||
Vloc=accu*fourpi*bigI(0,0,0,0,n_a(1)+n_b(1),n_a(2)+n_b(2),n_a(3)+n_b(3))
|
||||
!bigI frequently is null
|
||||
return
|
||||
endif
|
||||
|
||||
|
||||
freal=dexp(-g_a*ac**2-g_b*bc**2)
|
||||
|
||||
d2 = 0.d0
|
||||
do i=1,3
|
||||
d(i)=g_a*(a(i)-c(i))+g_b*(b(i)-c(i))
|
||||
d2=d2+d(i)*d(i)
|
||||
d(i)=g_a*(a(i)-c(i))+g_b*(b(i)-c(i))
|
||||
d2=d2+d(i)*d(i)
|
||||
enddo
|
||||
d2=dsqrt(d2)
|
||||
dreal=2.d0*d2
|
||||
|
||||
|
||||
theta_DC0=dacos(d(3)/d2)
|
||||
phi_DC0=datan2(d(2)/d2,d(1)/d2)
|
||||
|
||||
if (isnan(theta_DC0).or.isnan(phi_DC0)) then
|
||||
print *, 'NaN in /src/Integrals_Monoelec/pseudopot.f90 at line 449.'
|
||||
print *, 'Try to break symmetry in your molecule (1.-16 is OK).'
|
||||
stop 1
|
||||
endif
|
||||
|
||||
allocate (array_R_loc(-2:ntot_max+klocmax_max,klocmax_max,0:ntot_max))
|
||||
allocate (array_coefs(0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max))
|
||||
|
||||
|
||||
|
||||
allocate (array_R_loc(-2:ntot_max+klocmax_max,klocmax_max,0:ntot_max))
|
||||
allocate (array_coefs(0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max))
|
||||
|
||||
do ktot=-2,ntotA+ntotB+klocmax
|
||||
do l=0,ntot
|
||||
do k=1,klocmax
|
||||
array_R_loc(ktot,k,l)=freal*int_prod_bessel_loc(ktot+2,g_a+g_b+dz_k(k),l,dreal)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do k1=0,n_a(1)
|
||||
do k2=0,n_a(2)
|
||||
do k3=0,n_a(3)
|
||||
do k1p=0,n_b(1)
|
||||
do k2p=0,n_b(2)
|
||||
do k3p=0,n_b(3)
|
||||
array_coefs(k1,k2,k3,k1p,k2p,k3p)=binom_func(n_a(1),k1)*binom_func(n_a(2),k2)*binom_func(n_a(3),k3) &
|
||||
*(c(1)-a(1))**(n_a(1)-k1)*(c(2)-a(2))**(n_a(2)-k2)*(c(3)-a(3))**(n_a(3)-k3) &
|
||||
*binom_func(n_b(1),k1p)*binom_func(n_b(2),k2p)*binom_func(n_b(3),k3p) &
|
||||
*(c(1)-b(1))**(n_b(1)-k1p)*(c(2)-b(2))**(n_b(2)-k2p)*(c(3)-b(3))**(n_b(3)-k3p)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
accu=0.d0
|
||||
do k=1,klocmax
|
||||
do k1=0,n_a(1)
|
||||
do k2=0,n_a(2)
|
||||
do k3=0,n_a(3)
|
||||
do k1p=0,n_b(1)
|
||||
do k2p=0,n_b(2)
|
||||
do k3p=0,n_b(3)
|
||||
|
||||
do l=0,ntot
|
||||
do m=-l,l
|
||||
prod=ylm(l,m,theta_DC0,phi_DC0)*array_coefs(k1,k2,k3,k1p,k2p,k3p) &
|
||||
*bigI(l,m,0,0,k1+k1p,k2+k2p,k3+k3p)
|
||||
ktot=k1+k2+k3+k1p+k2p+k3p+n_k(k)
|
||||
accu=accu+prod*v_k(k)*array_R_loc(ktot,k,l)
|
||||
do l=0,ntot
|
||||
do k=1,klocmax
|
||||
array_R_loc(ktot,k,l)=freal*int_prod_bessel_loc(ktot+2,g_a+g_b+dz_k(k),l,dreal)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do k1=0,n_a(1)
|
||||
do k2=0,n_a(2)
|
||||
do k3=0,n_a(3)
|
||||
do k1p=0,n_b(1)
|
||||
do k2p=0,n_b(2)
|
||||
do k3p=0,n_b(3)
|
||||
array_coefs(k1,k2,k3,k1p,k2p,k3p)=binom_func(n_a(1),k1)*binom_func(n_a(2),k2)*binom_func(n_a(3),k3)&
|
||||
*(c(1)-a(1))**(n_a(1)-k1)*(c(2)-a(2))**(n_a(2)-k2)*(c(3)-a(3))**(n_a(3)-k3)&
|
||||
*binom_func(n_b(1),k1p)*binom_func(n_b(2),k2p)*binom_func(n_b(3),k3p)&
|
||||
*(c(1)-b(1))**(n_b(1)-k1p)*(c(2)-b(2))**(n_b(2)-k2p)*(c(3)-b(3))**(n_b(3)-k3p)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
accu=0.d0
|
||||
if(d2 == 0.d0)then
|
||||
l=0
|
||||
m=0
|
||||
coef=1.d0/dsqrt(4.d0*dacos(-1.d0))
|
||||
do k=1,klocmax
|
||||
do k1=0,n_a(1)
|
||||
do k2=0,n_a(2)
|
||||
do k3=0,n_a(3)
|
||||
do k1p=0,n_b(1)
|
||||
do k2p=0,n_b(2)
|
||||
do k3p=0,n_b(3)
|
||||
prod=coef*array_coefs(k1,k2,k3,k1p,k2p,k3p) &
|
||||
*bigI(l,m,0,0,k1+k1p,k2+k2p,k3+k3p)
|
||||
ktot=k1+k2+k3+k1p+k2p+k3p+n_k(k)
|
||||
accu=accu+prod*v_k(k)*array_R_loc(ktot,k,l)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
else
|
||||
theta_DC0=dacos(d(3)/d2)
|
||||
phi_DC0=datan2(d(2)/d2,d(1)/d2)
|
||||
|
||||
do k=1,klocmax
|
||||
do k1=0,n_a(1)
|
||||
do k2=0,n_a(2)
|
||||
do k3=0,n_a(3)
|
||||
do k1p=0,n_b(1)
|
||||
do k2p=0,n_b(2)
|
||||
do k3p=0,n_b(3)
|
||||
do l=0,ntot
|
||||
do m=-l,l
|
||||
coef=ylm(l,m,theta_DC0,phi_DC0)
|
||||
prod=coef*array_coefs(k1,k2,k3,k1p,k2p,k3p) &
|
||||
*bigI(l,m,0,0,k1+k1p,k2+k2p,k3+k3p)
|
||||
ktot=k1+k2+k3+k1p+k2p+k3p+n_k(k)
|
||||
accu=accu+prod*v_k(k)*array_R_loc(ktot,k,l)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
Vloc=f*accu
|
||||
|
||||
|
||||
deallocate (array_R_loc)
|
||||
deallocate (array_coefs)
|
||||
end
|
||||
|
||||
Loading…
Reference in New Issue
Block a user