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https://github.com/LCPQ/quantum_package
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58 lines
1.7 KiB
Fortran
58 lines
1.7 KiB
Fortran
use bitmasks
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integer, parameter :: hole_ = 1
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integer, parameter :: particle_ = 2
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integer, parameter :: hole2_ = 3
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integer, parameter :: particle2_= 4
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BEGIN_PROVIDER [ integer, N_single_exc_bitmasks ]
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implicit none
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BEGIN_DOC
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! Number of single excitation bitmasks
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END_DOC
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N_single_exc_bitmasks = 1
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!TODO : Read from input!
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), single_exc_bitmask, (N_int, 2, N_single_exc_bitmasks) ]
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implicit none
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BEGIN_DOC
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! single_exc_bitmask(:,1,i) is the bitmask for holes
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! single_exc_bitmask(:,2,i) is the bitmask for particles
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! for a given couple of hole/particle excitations i.
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END_DOC
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single_exc_bitmask(:,hole_,1) = HF_bitmask(:,1)
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single_exc_bitmask(:,particle_,1) = not(HF_bitmask(:,2))
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!TODO : Read from input!
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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_double_exc_bitmasks ]
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implicit none
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BEGIN_DOC
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! Number of double excitation bitmasks
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END_DOC
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N_double_exc_bitmasks = 1
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!TODO : Read from input!
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), double_exc_bitmask, (N_int, 4, N_double_exc_bitmasks) ]
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implicit none
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BEGIN_DOC
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! double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1
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! double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1
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! double_exc_bitmask(:,3,i) is the bitmask for holes of excitation 2
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! double_exc_bitmask(:,4,i) is the bitmask for particles of excitation 2
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! for a given couple of hole/particle excitations i.
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END_DOC
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double_exc_bitmask(:,hole_,1) = HF_bitmask(:,1)
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double_exc_bitmask(:,particle_,1) = not(HF_bitmask(:,2))
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double_exc_bitmask(:,hole2_,1) = HF_bitmask(:,1)
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double_exc_bitmask(:,particle2_,1) = not(HF_bitmask(:,2))
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!TODO : Read from input!
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END_PROVIDER
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