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33 lines
934 B
Fortran
33 lines
934 B
Fortran
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subroutine driver_optorb
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implicit none
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integer :: i,j
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write(6,*)
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! write(6,*) ' <0|H|0> (qp) = ',psi_energy_with_nucl_rep(1)
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write(6,*) ' energy improvement = ',energy_improvement
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! write(6,*) ' new energy = ',psi_energy_with_nucl_rep(1)+energy_improvement
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write(6,*)
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write(6,*)
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write(6,*) ' creating new orbitals '
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do i=1,mo_num
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write(6,*) ' Orbital No ',i
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write(6,'(5F14.6)') (NewOrbs(j,i),j=1,mo_num)
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write(6,*)
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end do
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mo_label = "Natural"
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do i=1,mo_num
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do j=1,ao_num
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mo_coef(j,i)=NewOrbs(j,i)
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end do
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end do
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call save_mos
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call map_deinit(mo_integrals_map)
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FREE mo_integrals_map mo_coef mo_two_e_integrals_in_map
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write(6,*)
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write(6,*) ' ... all done '
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end
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