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Programming with the Core Libraries
Programming with the Core Libraries
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LibOptions: globals, locals, has_changed and all that
Declaring Options
What is
has_changed
?
Reading Options in Module
Handling Options in Driver
Linear Algebra in
P
SI
4
How to call BLAS & LAPACK in
P
SI
4
BLAS Wrappers
Important BLAS Routines
LAPACK Wrappers
Important Lapack Routines
How to use low-level BLAS/LAPACK with
psi4.core.Matrix
How to name orbital bases (e.g., AO & SO)
How to name orbital dimensions
How to name orbital spaces (e.g., docc)
Multireference Dimensions
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Programming with the Core Libraries