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https://github.com/LCPQ/quantum_package
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25 lines
416 B
Fortran
25 lines
416 B
Fortran
program mrcc
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implicit none
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if (.not.read_wf) then
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print *, 'read_wf has to be true.'
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stop 1
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endif
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call print_cas_coefs
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call run_mrcc
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end
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subroutine print_cas_coefs
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implicit none
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integer :: i,j
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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_coef(i,:)
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call debug_det(psi_cas(1,1,i),N_int)
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enddo
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call write_double(6,ci_energy(1),"Initial CI energy")
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end
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