mirror of
https://github.com/LCPQ/quantum_package
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58 lines
1.4 KiB
Fortran
58 lines
1.4 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ integer, N_int ]
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implicit none
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BEGIN_DOC
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! Number of 64-bit integers needed to represent determinants as binary strings
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END_DOC
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N_int = (mo_tot_num-1)/bit_kind_size + 1
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int,4) ]
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implicit none
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BEGIN_DOC
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! Bitmask to include all possible MOs
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END_DOC
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integer :: i,j,n
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n = mod(mo_tot_num-1,bit_kind_size)+1
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full_ijkl_bitmask = 0_bit_kind
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do j=1,4
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do i=1,N_int-1
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full_ijkl_bitmask(i,j) = not(0_bit_kind)
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enddo
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do i=1,n
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full_ijkl_bitmask(N_int,j) = ibset(full_ijkl_bitmask(N_int,j),i-1)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask, (N_int,2)]
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implicit none
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BEGIN_DOC
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! Hartree Fock bit mask
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END_DOC
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integer :: i,j,n
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integer :: occ(elec_alpha_num)
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HF_bitmask = 0_bit_kind
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do i=1,elec_alpha_num
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occ(i) = i
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enddo
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call list_to_bitstring( HF_bitmask(1,1), occ, elec_alpha_num, N_int)
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! elec_alpha_num <= elec_beta_num, so occ is already OK.
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call list_to_bitstring( HF_bitmask(1,2), occ, elec_beta_num, N_int)
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask, (N_int,2)]
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implicit none
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BEGIN_DOC
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! Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
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END_DOC
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ref_bitmask = HF_bitmask
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END_PROVIDER
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