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30 lines
766 B
Fortran
30 lines
766 B
Fortran
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subroutine run_mrcc
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implicit none
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integer :: i,j
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double precision :: E_new, E_old, delta_e
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integer :: iteration
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E_new = 0.d0
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delta_E = 1.d0
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iteration = 0
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do while (delta_E > 1.d-10)
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iteration += 1
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print *, '==========================='
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print *, 'MRCC Iteration', iteration
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print *, '==========================='
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print *, ''
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E_old = sum(ci_energy_dressed)
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call write_double(6,ci_energy_dressed(1),"MRCC energy")
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call diagonalize_ci_dressed
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E_new = sum(ci_energy_dressed)
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delta_E = dabs(E_new - E_old)
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if (iteration > 20) then
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exit
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endif
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enddo
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call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
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call ezfio_set_mrcc_energy(ci_energy_dressed(1))
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call save_wavefunction
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end
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