Forte
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Contents:
Overview
Tutorials
Compiling and running Forte
Running Forte computations
Specifying a wave function in Forte
Specifying calculations of multiple states
Examples of advanced Forte computations
Selecting two-electron integral types
Reading integrals in a spin orbital basis
HOWTOs
Programmer’s Manual
Forte’s Python API
List of Forte options
Forte
Tutorials
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Tutorials
Compiling and running Forte
Download and compilation of Forte
Running Forte computations
Running a FCI computation using the plugin interface
Running a FCI computation using the python API
Passing options in Forte: psi4 interface vs. dictionaries (new)
Test cases and Jupyter Tutorials
Specifying a wave function in Forte
Charge and spin multiplicity
Specifying the z component of spin (
\(M_S\)
)
Point group symmetry
Definition of orbital spaces
Orbital space specification
Partial specification of orbital spaces and space priority
Occupation numbers of GAS wave functions
Specifying calculations of multiple states
Requesting multiple solutions of a given spin and symmetry
Requesting multiple solutions of different spin and symmetry
Multistate GAS calculations
Examples of advanced Forte computations
Computing one or more FCI solutions of a given symmetry
State-averaged CASSCF with states of different symmetry
Using different mean-field guesses in CASSCF computations
Selecting two-electron integral types
Conventional integrals
Density Fitting (DF) and Cholesky Decomposition (CD)
Disk-based Density Fitting (DiskDF)
Integrals from a FCIDUMP file
Integral Selection Keywords
Reading integrals in a spin orbital basis
Preparing the orbitals via the
utils.psi4_scf
helper function
Preparing the integral object
Preparing list of doubly occupied orbitals
Preparing the core blocks of the Hamiltonian
Evaluating the energy expression
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