44 lines
853 B
Fortran
44 lines
853 B
Fortran
program mrcc
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implicit none
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read_wf = .True.
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TOUCH read_wf
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call run
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end
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subroutine run
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implicit none
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print *, N_det
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print *, N_det_cas
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print *, N_det_sd
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! call update_generators
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integer :: i
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print *, 'CAS'
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print *, '==='
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do i=1,N_det_cas
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print *, psi_cas_coefs(i,:)
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call debug_det(psi_cas(1,1,i),N_int)
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enddo
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! print *, 'SD'
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! print *, '=='
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! do i=1,N_det_sd
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! print *, psi_sd_coefs(i,:)
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! call debug_det(psi_sd(1,1,i),N_int)
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! enddo
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!
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print *, 'MRCC'
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print *, '===='
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print *, ci_energy(:)
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print *, h_matrix_all_dets(3,3), delta_ij(3,3,1)
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print *, h_matrix_all_dets(3,3), delta_ij(3,3,1)
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print *, ci_energy_dressed(:)
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! print *, 'max', maxval(delta_ij_sd)
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! print *, 'min', minval(delta_ij_sd)
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!
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! do i=1,N_det
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! print '(10(F10.6,X))', delta_ij(i,1:N_det,1)
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! enddo
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end
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