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qp2/src/single_ref_method/generators.irp.f
2019-01-25 11:39:31 +01:00

59 lines
1.2 KiB
Fortran

use bitmasks
BEGIN_PROVIDER [ integer, N_det_generators ]
implicit none
BEGIN_DOC
! For Single reference wave functions, the number of generators is 1 : the
! Hartree-Fock determinant
END_DOC
N_det_generators = 1
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
implicit none
BEGIN_DOC
! For Single reference wave functions, the generator is the
! Hartree-Fock determinant
END_DOC
psi_det_generators = 0_bit_kind
integer :: i,j,k
integer :: degree
do i=1,N_int
psi_det_generators(i,1,1) = HF_bitmask(i,1)
psi_det_generators(i,2,1) = HF_bitmask(i,2)
enddo
do j=1,N_det
call get_excitation_degree(HF_bitmask,psi_det(1,1,j),degree,N_int)
if (degree == 0) then
k = j
exit
endif
end do
psi_det_generators(:,:,1) = psi_det(:,:,j)
psi_coef_generators(1,:) = psi_coef_generators(j,:)
END_PROVIDER
BEGIN_PROVIDER [ double precision, select_max, (1) ]
implicit none
BEGIN_DOC
! Memo to skip useless selectors
END_DOC
select_max(1) = huge(1.d0)
END_PROVIDER
BEGIN_PROVIDER [ integer, size_select_max ]
implicit none
BEGIN_DOC
! Size of select_max
END_DOC
size_select_max = 1
END_PROVIDER