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https://github.com/LCPQ/quantum_package
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Corrected bug for CO2 in pseudopotentials
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@ -702,7 +702,7 @@ integer n_k(klocmax_max)
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double precision a(3),g_a,b(3),g_b,c(3),d(3)
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integer n_a(3),n_b(3),ntotA,ntotB,ntot,m
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integer i,l,k,ktot,k1,k2,k3,k1p,k2p,k3p
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double precision f,fourpi,ac,bc,freal,d2,dreal,theta_DC0,phi_DC0
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double precision f,fourpi,ac,bc,freal,d2,dreal,theta_DC0,phi_DC0,coef
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double precision,allocatable :: array_R_loc(:,:,:)
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double precision,allocatable :: array_coefs(:,:,:,:,:,:)
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double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
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@ -713,8 +713,8 @@ double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
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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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Vloc=0.d0
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return
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Vloc=0.d0
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return
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endif
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ntotA=n_a(1)+n_a(2)+n_a(3)
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@ -722,89 +722,108 @@ double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
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ntot=ntotA+ntotB
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if(ac.eq.0.d0.and.bc.eq.0.d0)then
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accu=0.d0
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accu=0.d0
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do k=1,klocmax
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accu=accu+v_k(k)*crochet(n_k(k)+2+ntot,g_a+g_b+dz_k(k))
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enddo
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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))
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!bigI frequently is null
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return
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do k=1,klocmax
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accu=accu+v_k(k)*crochet(n_k(k)+2+ntot,g_a+g_b+dz_k(k))
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enddo
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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))
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!bigI frequently is null
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return
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endif
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freal=dexp(-g_a*ac**2-g_b*bc**2)
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d2 = 0.d0
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do i=1,3
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d(i)=g_a*(a(i)-c(i))+g_b*(b(i)-c(i))
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d2=d2+d(i)*d(i)
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d(i)=g_a*(a(i)-c(i))+g_b*(b(i)-c(i))
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d2=d2+d(i)*d(i)
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enddo
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d2=dsqrt(d2)
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dreal=2.d0*d2
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theta_DC0=dacos(d(3)/d2)
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phi_DC0=datan2(d(2)/d2,d(1)/d2)
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if (isnan(theta_DC0).or.isnan(phi_DC0)) then
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print *, 'NaN in /src/Integrals_Monoelec/pseudopot.f90 at line 449.'
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print *, 'Try to break symmetry in your molecule (1.-16 is OK).'
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stop 1
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endif
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allocate (array_R_loc(-2:ntot_max+klocmax_max,klocmax_max,0:ntot_max))
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allocate (array_coefs(0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max))
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allocate (array_R_loc(-2:ntot_max+klocmax_max,klocmax_max,0:ntot_max))
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allocate (array_coefs(0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max))
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do ktot=-2,ntotA+ntotB+klocmax
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do l=0,ntot
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do k=1,klocmax
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array_R_loc(ktot,k,l)=freal*int_prod_bessel_loc(ktot+2,g_a+g_b+dz_k(k),l,dreal)
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enddo
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enddo
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do l=0,ntot
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do k=1,klocmax
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array_R_loc(ktot,k,l)=freal*int_prod_bessel_loc(ktot+2,g_a+g_b+dz_k(k),l,dreal)
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enddo
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enddo
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enddo
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do k1=0,n_a(1)
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do k2=0,n_a(2)
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do k3=0,n_a(3)
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do k1p=0,n_b(1)
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do k2p=0,n_b(2)
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do k3p=0,n_b(3)
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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) &
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*(c(1)-a(1))**(n_a(1)-k1)*(c(2)-a(2))**(n_a(2)-k2)*(c(3)-a(3))**(n_a(3)-k3) &
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*binom_func(n_b(1),k1p)*binom_func(n_b(2),k2p)*binom_func(n_b(3),k3p) &
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*(c(1)-b(1))**(n_b(1)-k1p)*(c(2)-b(2))**(n_b(2)-k2p)*(c(3)-b(3))**(n_b(3)-k3p)
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enddo
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enddo
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enddo
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enddo
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enddo
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do k2=0,n_a(2)
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do k3=0,n_a(3)
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do k1p=0,n_b(1)
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do k2p=0,n_b(2)
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do k3p=0,n_b(3)
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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)&
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*(c(1)-a(1))**(n_a(1)-k1)*(c(2)-a(2))**(n_a(2)-k2)*(c(3)-a(3))**(n_a(3)-k3)&
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*binom_func(n_b(1),k1p)*binom_func(n_b(2),k2p)*binom_func(n_b(3),k3p)&
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*(c(1)-b(1))**(n_b(1)-k1p)*(c(2)-b(2))**(n_b(2)-k2p)*(c(3)-b(3))**(n_b(3)-k3p)
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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accu=0.d0
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do k=1,klocmax
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do k1=0,n_a(1)
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do k2=0,n_a(2)
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do k3=0,n_a(3)
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do k1p=0,n_b(1)
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do k2p=0,n_b(2)
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do k3p=0,n_b(3)
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do l=0,ntot
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do m=-l,l
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prod=ylm(l,m,theta_DC0,phi_DC0)*array_coefs(k1,k2,k3,k1p,k2p,k3p) &
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*bigI(l,m,0,0,k1+k1p,k2+k2p,k3+k3p)
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ktot=k1+k2+k3+k1p+k2p+k3p+n_k(k)
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accu=accu+prod*v_k(k)*array_R_loc(ktot,k,l)
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if(d2 == 0.d0)then
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l=0
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m=0
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coef=1.d0/dsqrt(4.d0*dacos(-1.d0))
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do k=1,klocmax
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do k1=0,n_a(1)
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do k2=0,n_a(2)
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do k3=0,n_a(3)
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do k1p=0,n_b(1)
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do k2p=0,n_b(2)
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do k3p=0,n_b(3)
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prod=coef*array_coefs(k1,k2,k3,k1p,k2p,k3p) &
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*bigI(l,m,0,0,k1+k1p,k2+k2p,k3+k3p)
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ktot=k1+k2+k3+k1p+k2p+k3p+n_k(k)
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accu=accu+prod*v_k(k)*array_R_loc(ktot,k,l)
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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else
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theta_DC0=dacos(d(3)/d2)
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phi_DC0=datan2(d(2)/d2,d(1)/d2)
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do k=1,klocmax
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do k1=0,n_a(1)
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do k2=0,n_a(2)
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do k3=0,n_a(3)
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do k1p=0,n_b(1)
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do k2p=0,n_b(2)
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do k3p=0,n_b(3)
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do l=0,ntot
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do m=-l,l
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coef=ylm(l,m,theta_DC0,phi_DC0)
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prod=coef*array_coefs(k1,k2,k3,k1p,k2p,k3p) &
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*bigI(l,m,0,0,k1+k1p,k2+k2p,k3+k3p)
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ktot=k1+k2+k3+k1p+k2p+k3p+n_k(k)
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accu=accu+prod*v_k(k)*array_R_loc(ktot,k,l)
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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endif
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Vloc=f*accu
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deallocate (array_R_loc)
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