diff --git a/scripts/pseudo/put_pseudo_in_ezfio.py b/scripts/pseudo/put_pseudo_in_ezfio.py index 0ba71b0c..68c16729 100755 --- a/scripts/pseudo/put_pseudo_in_ezfio.py +++ b/scripts/pseudo/put_pseudo_in_ezfio.py @@ -275,6 +275,13 @@ if __name__ == "__main__": # ~#~#~#~#~ # ezfio.pseudo_klocmax = len(v_k[0]) + + # Change all the array 'cause EZFIO + # v_kl (v, l) => v_kl(l,v) + # v_kl => zip(*_v_kl) + # [[7.0, 79.74474797, -49.45159098], [1.0, 5.41040609, -4.60151975]] + # [(7.0, 1.0), (79.74474797, 5.41040609), (-49.45159098, -4.60151975)] + ezfio.pseudo_v_k = zip(*v_k) ezfio.pseudo_n_k = zip(*n_k) ezfio.pseudo_dz_k = zip(*dz_k) diff --git a/src/MonoInts/int.f90 b/src/MonoInts/int.f90 index 98247553..be806b3f 100644 --- a/src/MonoInts/int.f90 +++ b/src/MonoInts/int.f90 @@ -219,24 +219,21 @@ double precision, allocatable :: array_I_B(:,:,:,:,:) ! \_ (_| | (_ |_| | ! - -print*, "lmax",lmax -print*, "kmax",kmax -print*, "n_kl",n_kl -print*, "n_a",n_a -print*, "n_b",n_b -print*, "v_kl",v_kl -print*, "dz_kl",dz_kl - +if (kmax.eq.1.and.lmax.eq.0.and.v_kl(1,0).eq.0.d0) then + Vpseudo=0.d0 + return +end if fourpi=4.d0*dacos(-1.d0) ac=dsqrt((a(1)-c(1))**2+(a(2)-c(2))**2+(a(3)-c(3))**2) 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(1.d-20))then -Vpseudo=0.d0 -return + Vpseudo=0.d0 + return endif + freal=dexp(-arg) areal=2.d0*g_a*ac @@ -259,7 +256,6 @@ allocate (array_I_A(0:lmax+ntot,-(lmax+ntot):lmax+ntot,0:ntot,0:ntot,0:ntot)) allocate (array_I_B(0:lmax+ntot,-(lmax+ntot):lmax+ntot,0:ntot,0:ntot,0:ntot)) -print*, ac,bc if(ac.eq.0.d0.and.bc.eq.0.d0)then