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Merge branch 'master' of github.com:scemama/quantum_package
Conflicts: plugins/read_integral/read_integrals_mo.irp.f
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Set of quantum chemistry programs and libraries.
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(under GNU GENERAL PUBLIC LICENSE v2)
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For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki>), or below for the installation instructions.
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For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki), or below for the installation instructions.
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program print_integrals
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program read_integrals
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PROVIDE ezfio_filename
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call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("None")
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call run
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@ -3,13 +3,24 @@ BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_to
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integer :: i,j,n,l
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BEGIN_DOC
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! array of the mono electronic hamiltonian on the MOs basis :
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! sum of the kinetic and nuclear electronic potential
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! sum of the kinetic and nuclear electronic potential (and pseudo potential if needed)
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END_DOC
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print*,'Providing the mono electronic integrals'
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do j = 1, mo_tot_num
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do i = 1, mo_tot_num
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mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + &
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mo_kinetic_integral(i,j) + mo_pseudo_integral(i,j)
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enddo
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enddo
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IF (do_pseudo) THEN
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do j = 1, mo_tot_num
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do i = 1, mo_tot_num
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mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + mo_kinetic_integral(i,j) &
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+ mo_pseudo_integral(i,j)
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enddo
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enddo
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ELSE
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do j = 1, mo_tot_num
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do i = 1, mo_tot_num
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mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + mo_kinetic_integral(i,j)
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enddo
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enddo
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END IF
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END_PROVIDER
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