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https://github.com/LCPQ/quantum_package
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42 lines
811 B
Fortran
42 lines
811 B
Fortran
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program mrcc_noiter
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implicit none
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read_wf = .True.
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SOFT_TOUCH read_wf
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call print_cas_coefs
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call set_generators_bitmasks_as_holes_and_particles
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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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double precision :: lambda
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integer :: i,j
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do j=1,N_states_diag
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do i=1,N_det
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psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
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enddo
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enddo
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SOFT_TOUCH psi_coef ci_energy_dressed
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call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
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call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
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call save_wavefunction
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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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