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qp2/src/psiref_utils/psi_ref_excitations_operators.irp.f

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Fortran
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2019-01-25 11:39:31 +01:00
use bitmasks
BEGIN_PROVIDER [integer(bit_kind), holes_operators, (N_int,2)]
&BEGIN_PROVIDER [integer(bit_kind), particles_operators, (N_int,2)]
BEGIN_DOC
! holes_operators represents an array of integers where all the holes have
! been done going from psi_ref to psi_non_ref
! particles_operators represents an array of integers where all the particles have
! been done going from psi_ref to psi_non_ref
END_DOC
holes_operators = 0_bit_kind
particles_operators = 0_bit_kind
implicit none
integer(bit_kind), allocatable :: key_test(:,:)
integer(bit_kind), allocatable :: holes(:,:),particles(:,:)
allocate(key_test(N_int,2))
allocate(holes(N_int,2),particles(N_int,2))
integer :: i,j,k
print*,'providing holes_operators and particles_operators'
do i = 1, N_det_ref
do j = 1, N_det_non_ref
do k = 1, N_int
key_test(k,1) = xor(psi_ref(k,1,i),psi_non_ref(k,1,j))
key_test(k,2) = xor(psi_ref(k,2,i),psi_non_ref(k,2,j))
enddo
do k = 1,N_int
holes(k,1) = iand(psi_ref(k,1,i),key_test(k,1))
holes(k,2) = iand(psi_ref(k,2,i),key_test(k,2))
particles(k,1) = iand(psi_non_ref(k,1,j),key_test(k,1))
particles(k,2) = iand(psi_non_ref(k,2,j),key_test(k,2))
enddo
do k = 1, N_int
holes_operators(k,1) = ior(holes_operators(k,1),holes(k,1))
holes_operators(k,2) = ior(holes_operators(k,2),holes(k,2))
particles_operators(k,1) = ior(particles_operators(k,1),particles(k,1))
particles_operators(k,2) = ior(particles_operators(k,2),particles(k,2))
enddo
enddo
enddo
deallocate(key_test)
deallocate(holes,particles)
END_PROVIDER