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Hierarchy CI

This commit is contained in:
kossoski 2022-04-13 13:25:39 +02:00
parent 19185c06f4
commit 69138a2d25
2 changed files with 25 additions and 0 deletions

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@ -34,3 +34,9 @@ doc: Maximum number of excitation for beta determinants with respect to the Hart
interface: ezfio,ocaml,provider
default: -1
[twice_hierarchy_max]
type: integer
doc: Twice the maximum hierarchy parameter (excitation degree plus half the seniority number). Using -1 selects all determinants
interface: ezfio,ocaml,provider
default: -1

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@ -713,6 +713,25 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
if (do_cycle) cycle
endif
if (twice_hierarchy_max >= 0) then
s = 0
do k=1,N_int
s = s + popcnt(ieor(det(k,1),det(k,2)))
enddo
if ( mod(s,2)>0 ) stop 'For now, hierarchy CI is defined only for an even number of electrons'
if (excitation_ref == 1) then
call get_excitation_degree(HF_bitmask,det(1,1),degree,N_int)
else if (excitation_ref == 2) then
stop 'For now, hierarchy CI is defined only for a single reference determinant'
! do k=1,N_dominant_dets_of_cfgs
! call get_excitation_degree(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int)
! enddo
endif
integer :: twice_hierarchy
twice_hierarchy = degree + s/2
if (twice_hierarchy_max > twice_hierarchy_max) cycle
endif
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
w = 0d0