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Manu 2015-07-15 14:02:13 +02:00
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commit 0b3f0e4af6
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2
src/Determinants/.gitignore vendored
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@ -22,11 +22,13 @@ Nuclei
Integrals_Bielec Integrals_Bielec
guess_doublet guess_doublet
program_initial_determinants program_initial_determinants
save_wf_only_monos
save_natorb save_natorb
guess_singlet guess_singlet
guess_triplet guess_triplet
truncate_wf truncate_wf
save_for_casino save_for_casino
diag_and_save
det_svd det_svd
print_cas_energy print_cas_energy
print_s2 print_s2

12
src/Determinants/README.rst
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@ -819,6 +819,10 @@ Documentation
Undocumented Undocumented
`routine_count_mono_save_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_wf_only_monos.irp.f#L9>`_
Undocumented
`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_ `s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
Force the wave function to be an eigenfunction of S^2 Force the wave function to be an eigenfunction of S^2
@ -855,10 +859,18 @@ Documentation
Save the wave function into the EZFIO file Save the wave function into the EZFIO file
`save_wavefunction_specified <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L734>`_
Save the wave function into the EZFIO file
`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L637>`_ `save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L637>`_
Save the wave function into the EZFIO file Save the wave function into the EZFIO file
`save_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_wf_only_monos.irp.f#L1>`_
Undocumented
`set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L180>`_ `set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L180>`_
Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis

6
src/Utils/README.rst
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@ -431,7 +431,7 @@ Documentation
.br .br
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L313>`_ `lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L310>`_
Diagonalize matrix H Diagonalize matrix H
.br .br
H is untouched between input and ouptut H is untouched between input and ouptut
@ -453,7 +453,7 @@ Documentation
.br .br
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L379>`_ `lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L376>`_
Diagonalize matrix H Diagonalize matrix H
.br .br
H is untouched between input and ouptut H is untouched between input and ouptut
@ -597,7 +597,7 @@ Documentation
to be in integer*8 format to be in integer*8 format
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L436>`_ `set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L433>`_
Undocumented Undocumented