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https://github.com/LCPQ/quantum_package
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55 lines
985 B
Fortran
55 lines
985 B
Fortran
use bitmasks
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BEGIN_PROVIDER [ integer, N_states ]
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implicit none
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BEGIN_DOC
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! Number of states to consider
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END_DOC
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N_states = 1
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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_det ]
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implicit none
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BEGIN_DOC
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! Number of determinants in the wave function
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END_DOC
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N_det = 1
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END_PROVIDER
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BEGIN_PROVIDER [ integer, psi_det_size ]
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implicit none
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BEGIN_DOC
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! Size of the psi_det/psi_coef arrays
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END_DOC
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psi_det_size = 1000
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
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implicit none
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BEGIN_DOC
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! The wave function. Initialized with Hartree-Fock
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END_DOC
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integer, save :: ifirst = 0
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if (ifirst == 0) then
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ifirst = 1
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psi_det = 0_bit_kind
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psi_coef = 0.d0
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integer :: i
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do i=1,N_int
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psi_det(i,1,1) = HF_bitmask(i,1)
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psi_det(i,2,1) = HF_bitmask(i,2)
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enddo
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do i=1,N_states
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psi_coef(i,i) = 1.d0
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enddo
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endif
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END_PROVIDER
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