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L3 selection for excited states

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This commit is contained in:
Anthony Scemama 2018-05-18 20:36:12 +02:00
parent ab0d5640db
commit 3d8a1460c9
1 changed files with 27 additions and 5 deletions
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32
plugins/Full_CI_ZMQ/selection.irp.f
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@ -1,4 +1,26 @@
use bitmasks use bitmasks
BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
implicit none
BEGIN_DOC
! Weight of the states in the selection : 1/(sum_i c_i^4)
END_DOC
integer :: i,k
double precision :: c
print *, 'Selection weights'
print *, '-----------------'
do i=1,N_states
selection_weight(i) = 0.d0
do k=1,N_det
c = psi_coef(k,i)*psi_coef(k,i)
selection_weight(i) = selection_weight(i) + c*abs(psi_coef(k,i))
enddo
selection_weight(i) = 1.d0/selection_weight(i)
print *, i, selection_weight(i)
enddo
print *, '-----------------'
END_PROVIDER
BEGIN_PROVIDER [ integer, fragment_count ] BEGIN_PROVIDER [ integer, fragment_count ]
implicit none implicit none
@ -594,7 +616,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
logical :: ok logical :: ok
integer :: s1, s2, p1, p2, ib, j, istate integer :: s1, s2, p1, p2, ib, j, istate
integer(bit_kind) :: mask(N_int, 2), det(N_int, 2) integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
double precision :: e_pert, delta_E, val, Hii, min_e_pert,tmp double precision :: e_pert, delta_E, val, Hii, sum_e_pert, tmp
double precision, external :: diag_H_mat_elem_fock double precision, external :: diag_H_mat_elem_fock
logical, external :: detEq logical, external :: detEq
@ -621,7 +643,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
min_e_pert = 0d0 sum_e_pert = 0d0
do istate=1,N_states do istate=1,N_states
delta_E = E0(istate) - Hii delta_E = E0(istate) - Hii
@ -632,11 +654,11 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
endif endif
e_pert = 0.5d0 * (tmp - delta_E) e_pert = 0.5d0 * (tmp - delta_E)
pt2(istate) = pt2(istate) + e_pert pt2(istate) = pt2(istate) + e_pert
min_e_pert = min(e_pert,min_e_pert) sum_e_pert = sum_e_pert + e_pert * selection_weight(istate)
end do end do
if(min_e_pert <= buf%mini) then if(sum_e_pert <= buf%mini) then
call add_to_selection_buffer(buf, det, min_e_pert) call add_to_selection_buffer(buf, det, sum_e_pert)
end if end if
end do end do
end do end do