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57 lines
1.7 KiB
Fortran
57 lines
1.7 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ integer, N_det_generators ]
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implicit none
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BEGIN_DOC
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! For Single reference wave functions, the number of generators is 1 : the
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! Hartree-Fock determinant
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END_DOC
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integer :: i
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double precision :: norm
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call write_time(6)
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norm = 1.d0
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N_det_generators = N_det
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do i=1,N_det
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norm = norm - psi_average_norm_contrib_sorted_tc(i)
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if (norm - 1.d-10 < 1.d0 - threshold_generators) then
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N_det_generators = i
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exit
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endif
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enddo
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N_det_generators = max(N_det_generators,1)
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call write_int(6,N_det_generators,'Number of generators')
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
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implicit none
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BEGIN_DOC
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! For Single reference wave functions, the generator is the
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! Hartree-Fock determinant
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END_DOC
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psi_det_generators(1:N_int,1:2,1:N_det) = psi_det_sorted_tc(1:N_int,1:2,1:N_det)
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psi_coef_generators(1:N_det,1:N_states) = psi_coef_sorted_tc(1:N_det,1:N_states)
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_tc_gen, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_sorted_tc_gen, (psi_det_size,N_states) ]
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&BEGIN_PROVIDER [ integer, psi_det_sorted_tc_gen_order, (psi_det_size) ]
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implicit none
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BEGIN_DOC
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! For Single reference wave functions, the generator is the
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! Hartree-Fock determinant
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END_DOC
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psi_det_sorted_tc_gen = psi_det_sorted_tc
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psi_coef_sorted_tc_gen = psi_coef_sorted_tc
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psi_det_sorted_tc_gen_order = psi_det_sorted_tc_order
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integer :: i
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! do i = 1,N_det
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! print*,'i = ',i
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! call debug_det(psi_det_sorted_tc(1,1,i),N_int)
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! enddo
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END_PROVIDER
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