LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-01-09 12:44:07 +01:00
Code Issues Releases Wiki Activity

Trying to pull

Browse Source
This commit is contained in:
Manu 2015-07-15 14:02:13 +02:00
parent b39c118b86
commit 0b3f0e4af6
3 changed files with 17 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/Determinants/.gitignore vendored
View File

@ -22,11 +22,13 @@ Nuclei
Integrals_Bielec
guess_doublet
program_initial_determinants
save_wf_only_monos
save_natorb
guess_singlet
guess_triplet
truncate_wf
save_for_casino
diag_and_save
det_svd
print_cas_energy
print_s2

12
src/Determinants/README.rst
View File

@ -819,6 +819,10 @@ Documentation
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>`_
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_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 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 orbitals, obtained by diagonalization of the one-body density matrix in the MO basis

6
src/Utils/README.rst
View File

@ -431,7 +431,7 @@ Documentation
.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
.br
H is untouched between input and ouptut
@ -453,7 +453,7 @@ Documentation
.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
.br
H is untouched between input and ouptut
@ -597,7 +597,7 @@ Documentation
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