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https://github.com/LCPQ/quantum_package
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Add a return condition for kmax=1, lmax=1 and v_kl=0.d0 in vpseudo
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@ -275,6 +275,13 @@ if __name__ == "__main__":
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# ~#~#~#~#~ #
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ezfio.pseudo_klocmax = len(v_k[0])
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# Change all the array 'cause EZFIO
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# v_kl (v, l) => v_kl(l,v)
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# v_kl => zip(*_v_kl)
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# [[7.0, 79.74474797, -49.45159098], [1.0, 5.41040609, -4.60151975]]
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# [(7.0, 1.0), (79.74474797, 5.41040609), (-49.45159098, -4.60151975)]
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ezfio.pseudo_v_k = zip(*v_k)
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ezfio.pseudo_n_k = zip(*n_k)
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ezfio.pseudo_dz_k = zip(*dz_k)
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@ -219,24 +219,21 @@ double precision, allocatable :: array_I_B(:,:,:,:,:)
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! \_ (_| | (_ |_| |
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!
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print*, "lmax",lmax
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print*, "kmax",kmax
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print*, "n_kl",n_kl
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print*, "n_a",n_a
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print*, "n_b",n_b
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print*, "v_kl",v_kl
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print*, "dz_kl",dz_kl
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if (kmax.eq.1.and.lmax.eq.0.and.v_kl(1,0).eq.0.d0) then
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Vpseudo=0.d0
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return
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end if
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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(1.d-20))then
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Vpseudo=0.d0
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return
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Vpseudo=0.d0
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return
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endif
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freal=dexp(-arg)
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areal=2.d0*g_a*ac
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@ -259,7 +256,6 @@ allocate (array_I_A(0:lmax+ntot,-(lmax+ntot):lmax+ntot,0:ntot,0:ntot,0:ntot))
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allocate (array_I_B(0:lmax+ntot,-(lmax+ntot):lmax+ntot,0:ntot,0:ntot,0:ntot))
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print*, ac,bc
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if(ac.eq.0.d0.and.bc.eq.0.d0)then
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