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Merge branch 'dev' into csf

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Anthony Scemama 2021-03-16 01:09:55 +01:00
commit 622fc1531c
1 changed files with 28 additions and 25 deletions
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47
src/cipsi/selection.irp.f
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@ -673,10 +673,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
w = 0d0
! integer(bit_kind) :: occ(N_int,2), n
! call configuration_of_det(det,occ,N_int)
! call configuration_to_dets_size(occ,n,elec_alpha_num,N_int)
e_pert = 0.d0
coef = 0.d0
logical :: do_diag
@ -704,7 +700,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
double precision :: eigvalues(N_states+1)
double precision :: work(1+6*(N_states+1)+2*(N_states+1)**2)
integer :: iwork(3+5*(N_states+1)), info, k ,n
integer :: iwork(3+5*(N_states+1)), info, k
if (do_diag) then
double precision :: pt2_matrix(N_states+1,N_states+1)
@ -770,36 +766,43 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
case(5)
! Variance selection
! w = w - alpha_h_psi * alpha_h_psi * s_weight(istate,istate)
if (h0_type == 'CFG') then
w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate)) &
/ c0_weight(istate)
else
w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate))
! do jstate=1,N_states
! if (istate == jstate) cycle
! w = w + dabs(alpha_h_psi*mat(jstate,p1,p2)) * s_weight(istate,jstate)
! enddo
endif
case(6)
! w = w - coef(istate) * coef(istate) * s_weight(istate,istate)
if (h0_type == 'CFG') then
w = min(w,- coef(istate) * coef(istate) * s_weight(istate,istate)) &
/ c0_weight(istate)
else
w = min(w,- coef(istate) * coef(istate) * s_weight(istate,istate))
! do jstate=1,N_states
! if (istate == jstate) cycle
! w = w + dabs(coef(istate)*coef(jstate)) * s_weight(istate,jstate)
! enddo
endif
case default
! Energy selection
! w = w + e_pert(istate) * s_weight(istate,istate)
if (h0_type == 'CFG') then
w = min(w, e_pert(istate) * s_weight(istate,istate)) / c0_weight(istate)
else
w = min(w, e_pert(istate) * s_weight(istate,istate))
! do jstate=1,N_states
! if (istate == jstate) cycle
! w = w + dabs(X(istate)*X(jstate)) * s_weight(istate,jstate)
! enddo
endif
end select
end do
! w = dble(n) * w
integer(bit_kind) :: occ(N_int,2), n
if (h0_type == 'CFG') then
do k=1,N_int
occ(k,1) = ieor(det(k,1),det(k,2))
occ(k,2) = iand(det(k,1),det(k,2))
enddo
call configuration_to_dets_size(occ,n,elec_alpha_num,N_int)
n = max(n,1)
w *= dble(n)
endif
if(w <= buf%mini) then
call add_to_selection_buffer(buf, det, w)