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Fix FPE in pseudo

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This commit is contained in:
Anthony Scemama 2021-07-07 18:47:28 +02:00
parent 81d0e9e5ac
commit 36f628c45c
3 changed files with 8 additions and 12 deletions
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4
AUTHORS
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@ -4,12 +4,14 @@
- Thomas Applencourt - Thomas Applencourt
- Anouar Benali - Anouar Benali
- Michel Caffarel - Michel Caffarel
- Vijay Gopal Chilkuri
- Yann Damour
- Grégoire David - Grégoire David
- Anthony Ferté - Anthony Ferté
- Yann Garniron - Yann Garniron
- Kevin Gasperich - Kevin Gasperich
- Vijay Gopal Chilkuri
- Emmanuel Giner - Emmanuel Giner
- Fabris Kossoski
- Pierre-François Loos - Pierre-François Loos
- Jean-Paul Malrieu - Jean-Paul Malrieu
- Julien Paquier - Julien Paquier

14
src/ao_one_e_ints/pseudopot.f90
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@ -1869,21 +1869,16 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
qk = dble(q) qk = dble(q)
two_qkmp1 = 2.d0*(qk+mk)+1.d0 two_qkmp1 = 2.d0*(qk+mk)+1.d0
do k=0,q-1 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 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 sum=sum+s_q_k
two_qkmp1 = two_qkmp1-2.d0 two_qkmp1 = two_qkmp1-2.d0
qk = qk-1.d0 qk = qk-1.d0
enddo enddo
inverses(q) = a_over_b_square/(dble(q+n+q+n+3) * dble(q+1)) 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 int=int+sum
@ -1892,7 +1887,6 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
else else
!Compute the s_q+1_0 !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) 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) if(mod(n+m+l,2).eq.1)s_q_0=s_q_0*dsqrt(pi*.5d0)

2
src/dav_general_mat/dav_general.irp.f
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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
call ortho_qr(U,size(U,1),sze,shift2) 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 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 else
! Already computed in update below ! Already computed in update below
continue continue