diff --git a/AUTHORS b/AUTHORS index 4e7cce4b..18d99e25 100644 --- a/AUTHORS +++ b/AUTHORS @@ -4,12 +4,14 @@ - Thomas Applencourt - Anouar Benali - Michel Caffarel +- Vijay Gopal Chilkuri +- Yann Damour - Grégoire David - Anthony Ferté - Yann Garniron - Kevin Gasperich -- Vijay Gopal Chilkuri - Emmanuel Giner +- Fabris Kossoski - Pierre-François Loos - Jean-Paul Malrieu - Julien Paquier diff --git a/src/ao_one_e_ints/pseudopot.f90 b/src/ao_one_e_ints/pseudopot.f90 index 29389cbe..141292d8 100644 --- a/src/ao_one_e_ints/pseudopot.f90 +++ b/src/ao_one_e_ints/pseudopot.f90 @@ -1869,21 +1869,16 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg) qk = dble(q) two_qkmp1 = 2.d0*(qk+mk)+1.d0 do k=0,q-1 - ! possible FPE here. To be checked + if (s_q_k < 1.d-32) then + s_q_k = 0.d0 + exit + endif s_q_k = two_qkmp1*qk*inverses(k)*s_q_k -! if (s_q_k < 1.d-32) then -! s_q_k = 0.d0 -! exit -! endif sum=sum+s_q_k two_qkmp1 = two_qkmp1-2.d0 qk = qk-1.d0 enddo inverses(q) = a_over_b_square/(dble(q+n+q+n+3) * dble(q+1)) -! do k=0,q -! sum=sum+s_q_k -! 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 -! enddo int=int+sum @@ -1892,7 +1887,6 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg) else !Compute the s_q+1_0 -! s_q_0=s_q_0*(2.d0*q+nlm+1)*b**2/((2.d0*(m+q)+3)*4.d0*(q+1)*gam) s_q_0=s_q_0*(q+q+nlm+1)*b*b/(dble(8*(m+q)+12)*(q+1)*gam) if(mod(n+m+l,2).eq.1)s_q_0=s_q_0*dsqrt(pi*.5d0) diff --git a/src/dav_general_mat/dav_general.irp.f b/src/dav_general_mat/dav_general.irp.f index 5ddc7fc0..aa4a2eb3 100644 --- a/src/dav_general_mat/dav_general.irp.f +++ b/src/dav_general_mat/dav_general.irp.f @@ -237,7 +237,7 @@ subroutine davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,conv call ortho_qr(U,size(U,1),sze,shift2) ! call H_S2_u_0_nstates_openmp(W(1,shift+1),U(1,shift+1),N_st_diag,sze) - call hpsi (W(1,shift+1),U(1,shift+1),N_st_diag,sze,h_mat) + call hpsi(W(1,shift+1),U(1,shift+1),N_st_diag,sze,h_mat) else ! Already computed in update below continue