mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-25 13:53:49 +01:00
L3 selection for excited states
This commit is contained in:
parent
ab0d5640db
commit
3d8a1460c9
@ -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
|
||||||
|
Loading…
Reference in New Issue
Block a user