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66 lines
3.7 KiB
ReStructuredText
66 lines
3.7 KiB
ReStructuredText
====================
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DensityMatrix Module
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====================
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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`iunit_two_body_dm_aa <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L/BEGIN_PROVIDER [ integer, iunit_two_body_dm_aa ]/;">`_
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Temporary files for 2-body dm calculation
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`iunit_two_body_dm_ab <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L/&BEGIN_PROVIDER [ integer, iunit_two_body_dm_ab ]/;">`_
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Temporary files for 2-body dm calculation
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`iunit_two_body_dm_bb <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L/&BEGIN_PROVIDER [ integer, iunit_two_body_dm_bb ]/;">`_
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Temporary files for 2-body dm calculation
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`one_body_dm_a <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, one_body_dm_a, (mo_tot_num_align,mo_tot_num) ]/;">`_
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Alpha and beta one-body density matrix
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`one_body_dm_b <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L/&BEGIN_PROVIDER [ double precision, one_body_dm_b, (mo_tot_num_align,mo_tot_num) ]/;">`_
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Alpha and beta one-body density matrix
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`two_body_dm_diag_aa <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, two_body_dm_diag_aa, (mo_tot_num_align,mo_tot_num)]/;">`_
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diagonal part of the two body density matrix
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`two_body_dm_diag_ab <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L/&BEGIN_PROVIDER [ double precision, two_body_dm_diag_ab, (mo_tot_num_align,mo_tot_num)]/;">`_
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diagonal part of the two body density matrix
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`two_body_dm_diag_bb <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L/&BEGIN_PROVIDER [ double precision, two_body_dm_diag_bb, (mo_tot_num_align,mo_tot_num)]/;">`_
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diagonal part of the two body density matrix
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`det_coef_provider <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/det_num.irp.f#L/&BEGIN_PROVIDER [ double precision , det_coef_provider, (det_num) ]/;">`_
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Undocumented
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`det_num <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/det_num.irp.f#L/BEGIN_PROVIDER [integer, det_num]/;">`_
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Undocumented
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`det_provider <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/det_num.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), det_provider, (N_int,2,det_num)]/;">`_
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Undocumented
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Needed Modules
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==============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
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* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
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* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
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* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
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* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
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* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
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* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
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* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
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* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
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* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
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* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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* `DensityMatrix <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix>`_
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