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Fix FPE in pseudo
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4
AUTHORS
4
AUTHORS
@ -4,12 +4,14 @@
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- Thomas Applencourt
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- Thomas Applencourt
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- Anouar Benali
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- Anouar Benali
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- Michel Caffarel
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- Michel Caffarel
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- Vijay Gopal Chilkuri
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- Yann Damour
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- Grégoire David
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- Grégoire David
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- Anthony Ferté
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- Anthony Ferté
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- Yann Garniron
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- Yann Garniron
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- Kevin Gasperich
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- Kevin Gasperich
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- Vijay Gopal Chilkuri
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- Emmanuel Giner
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- Emmanuel Giner
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- Fabris Kossoski
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- Pierre-François Loos
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- Pierre-François Loos
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- Jean-Paul Malrieu
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- Jean-Paul Malrieu
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- Julien Paquier
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- Julien Paquier
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@ -1869,21 +1869,16 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
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qk = dble(q)
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qk = dble(q)
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two_qkmp1 = 2.d0*(qk+mk)+1.d0
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two_qkmp1 = 2.d0*(qk+mk)+1.d0
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do k=0,q-1
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do k=0,q-1
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! possible FPE here. To be checked
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if (s_q_k < 1.d-32) then
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s_q_k = 0.d0
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exit
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endif
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s_q_k = two_qkmp1*qk*inverses(k)*s_q_k
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s_q_k = two_qkmp1*qk*inverses(k)*s_q_k
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! if (s_q_k < 1.d-32) then
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! s_q_k = 0.d0
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! exit
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! endif
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sum=sum+s_q_k
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sum=sum+s_q_k
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two_qkmp1 = two_qkmp1-2.d0
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two_qkmp1 = two_qkmp1-2.d0
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qk = qk-1.d0
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qk = qk-1.d0
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enddo
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enddo
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inverses(q) = a_over_b_square/(dble(q+n+q+n+3) * dble(q+1))
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inverses(q) = a_over_b_square/(dble(q+n+q+n+3) * dble(q+1))
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! do k=0,q
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! sum=sum+s_q_k
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! s_q_k = a_over_b_square * ( dble(2*(q-k+m)+1)*dble(q-k)/(dble(2*(k+n)+3) * dble(k+1)) ) * s_q_k
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! enddo
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int=int+sum
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int=int+sum
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@ -1892,7 +1887,6 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
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else
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else
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!Compute the s_q+1_0
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!Compute the s_q+1_0
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! s_q_0=s_q_0*(2.d0*q+nlm+1)*b**2/((2.d0*(m+q)+3)*4.d0*(q+1)*gam)
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s_q_0=s_q_0*(q+q+nlm+1)*b*b/(dble(8*(m+q)+12)*(q+1)*gam)
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s_q_0=s_q_0*(q+q+nlm+1)*b*b/(dble(8*(m+q)+12)*(q+1)*gam)
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if(mod(n+m+l,2).eq.1)s_q_0=s_q_0*dsqrt(pi*.5d0)
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if(mod(n+m+l,2).eq.1)s_q_0=s_q_0*dsqrt(pi*.5d0)
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@ -237,7 +237,7 @@ subroutine davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,conv
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call ortho_qr(U,size(U,1),sze,shift2)
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call ortho_qr(U,size(U,1),sze,shift2)
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! call H_S2_u_0_nstates_openmp(W(1,shift+1),U(1,shift+1),N_st_diag,sze)
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! call H_S2_u_0_nstates_openmp(W(1,shift+1),U(1,shift+1),N_st_diag,sze)
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call hpsi (W(1,shift+1),U(1,shift+1),N_st_diag,sze,h_mat)
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call hpsi(W(1,shift+1),U(1,shift+1),N_st_diag,sze,h_mat)
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else
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else
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! Already computed in update below
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! Already computed in update below
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continue
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continue
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