PSI4 API: Linking C++ and Python¶
psi4.core Module¶
C++ Innards of Psi4: Open-Source Quantum Chemistry
Functions¶
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Returns copy of the Matrix QCVariable key (case-insensitive); prefer |
Returns dictionary of all Matrix QCVariables; prefer |
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Redirects output to |
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Perform benchmark traverse of BLAS 1 routines. |
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Perform benchmark traverse of BLAS 2 routines. |
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Perform benchmark traverse of BLAS 3 routines. |
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Perform benchmark of PSIO disk performance. |
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Perform benchmark of psi integrals (of libmints type). |
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Perform benchmark of common double floating point operations including most of cmath. |
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Runs the code to compute coupled cluster density matrices. |
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Runs the coupled cluster energy code. |
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Runs the equation of motion coupled cluster code for excited states. |
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Runs the code to generate the similarity transformed Hamiltonian. |
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Runs the coupled cluster lambda equations code. |
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Runs the coupled cluster response theory code. |
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Runs cctransort that transforms and reorders integrals for use in the coupled cluster codes. |
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Runs the coupled cluster (T) energy code. |
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Remove scratch files. |
Reset options to clean state. |
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Reinitialize timers for independent |
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Empties all double and Matrix QCVariables that have been set in global memory. |
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Closes the output file. |
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Runs the density cumulant (functional) theory code. |
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Removes the Matrix QCVariable key (case-insensitive); prefer |
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Removes the double QCVariable key (case-insensitive); prefer |
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Removes scalar or array QCVariable key from global memory if present. |
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Runs the determinant-based configuration interaction code. |
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Runs the DF-MP2 code. |
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Runs the density-fitted orbital optimized CC codes. |
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Runs the DLPNO codes. |
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Runs the CheMPS2 interface DMRG code. |
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Returns the multiplication of two matrices A and B, with options to transpose each beforehand |
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Write integrals to file in FCIDUMP format |
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Called upon psi4 module exit to closes timers and I/O. |
Flushes the output file. |
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Runs the FNO-CCSD(T)/QCISD(T)/MP4/CEPA energy code |
Returns the currently active molecule object. |
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Deprecated since version 1.4. |
Deprecated since version 1.4. |
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Returns the path to shared text resources, |
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Return keyword key value at global (all-module) scope. |
Returns a list of all global options. |
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Return keyword key value at module scope. |
Returns the amount of memory available to Psi (in bytes). |
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Returns the number of threads to use in SMP parallel computations. |
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Return keyword key value used by module. |
Get options |
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Returns output file name (stem + suffix, no directory). |
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Deprecated since version 1.4. |
Deprecated since version 1.4. |
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Returns the prefix to use for writing files for external programs. |
Deprecated since version 1.4. |
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Is the Matrix QCVariable key (case-insensitive) set? Prefer |
Whether keyword key value has been touched at global (all-module) scope. |
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Whether keyword key value has been touched at module scope. |
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Whether keyword key value has been touched or is default. |
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Is the double QCVariable key (case-insensitive) set? Prefer |
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Whether scalar or array QCVariable key has been set in global memory. |
Called upon psi4 module import to initialize timers, singletons, and I/O. |
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Runs the MCSCF code, (N.B. |
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Generates an input for Kallay's MRCC code. |
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Reads in the density matrices from Kallay's MRCC code. |
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Runs the orbital optimized CC codes. |
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Whether keyword key is a valid keyword for module. |
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Get dictionary of whether options of module have changed. |
Returns the name of the output file. |
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Call the plugin of name arg0. |
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Close the plugin of name arg0. |
Close all open plugins. |
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Load the plugin of name arg0. |
Sets up the options library to return options pertaining to the module or plugin name (e.g. |
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Prints the currently set global (all modules) options to the output file. |
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Prints the currently set options (to the output file) for the current module. |
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Prints a string (using sprintf-like notation) to the output file. |
Prints to output file all QCVariables that have been set in global memory. |
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Returns the location of the source code. |
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Runs the multireference coupled cluster code. |
Reopens the output file. |
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Clear the touched status for keyword key at global (all-module) scope. |
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Clear the touched status for keyword key at module scope. |
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Runs the GDMA interface code. |
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Runs the symmetry adapted perturbation theory code. |
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Returns the double QCVariable key (case-insensitive); prefer |
Returns dictionary of all double QCVariables; prefer |
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New Scatter function. |
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Run scfgrad, which is a specialized DF-SCF gradient program. |
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Run scfhess, which is a specialized DF-SCF hessian program. |
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Activates a previously defined molecule in global memory so next computations use it. |
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Sets the requested (case-insensitive) Matrix QCVariable; prefer |
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Sets the path to shared text resources, |
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Overloaded function. |
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This is a fairly hacky way to get around EXTERN issues. |
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Overloaded function. |
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Sets value to Python keyword key scoped only to a single module. |
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Sets the memory available to Psi (in bytes); prefer |
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Sets the number of threads to use in SMP parallel computations. |
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Overloaded function. |
Deprecated since version 1.4. |
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Sets the double QCVariable key (case-insensitive); prefer |
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Sets scalar or array QCVariable key to val in global memory. |
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Stop timer with label. |
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Start timer with label. |
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Returns the multiplication of three matrices, with options to transpose each beforehand. |
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Start module-level timer. |
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Stop module-level timer. |
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Return copy of scalar or array QCVariable key from global memory. |
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Return all scalar or array QCVariables from global memory. |
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Deprecated since version 1.4. |
Classes¶
Computes angular momentum integrals |
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Contains basis set information |
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Performs Boys orbital localization |
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Specialized Wavefunction used by the ccenergy, cceom, ccgradient, etc. |
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Cartesian displacement SALC |
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Class for generating symmetry adapted linear combinations of Cartesian displacements |
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Contains the character table of the point group |
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Provides a correlation table between two point groups |
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A density-fitted second-order Electron Propagator Wavefunction. |
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Computes gradients of wavefunctions |
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Members: |
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Defines ordering of eigenvalues after diagonalization |
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Initializes and defines Dimension Objects |
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Computes dipole integrals |
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Computes normal two electron repulsion integrals |
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ESPPropCalc gives access to routines calculating the ESP on a grid |
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Computes electric field integrals |
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Computes electrostatic integrals |
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Stores external potential field, computes external potential matrix |
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Extracts information from a wavefunction object, and writes it to an FCHK file |
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A Fragment-SAPT Wavefunction |
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Fragment activation status |
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Class containing information about basis functions |
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0 if Cartesian, 1 if Pure |
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The units used to define the geometry |
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PSIOManager is a class designed to be used as a static object to track all PSIO operations in a given PSI4 computation |
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Class handling vectors with integer values |
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Computes integrals |
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IntegralTransform transforms one- and two-electron integrals within general spaces |
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An irreducible representation of the point group |
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Computes kinetic integrals |
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Computer class for a Laplace factorization of the four-index energy denominator in MP2 and coupled-cluster |
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Class containing orbital localization procedures |
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Defines orbital spaces in which to transform integrals |
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Writes the MOs |
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Class for creating and manipulating matrices |
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Creates Matrix objects |
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Computes integrals |
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Writes wavefunction information in molden format |
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Class to store the elements, coordinates, fragmentation pattern, basis sets, charge, multiplicity, etc. |
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Computes arbitrary-order multipole integrals |
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The Natural Bond Orbital Writer |
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Computes nabla integrals |
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Computes numerical integrals using a DFT grid. |
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Basis class for all one-electron integrals |
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Contains information about the orbitals |
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Computes overlap integrals |
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Performs Pipek-Mezey orbital localization |
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Handles symmetry transformations |
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Contains information about the point group |
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Computes potential integrals |
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May be Normalized or Unnormalized |
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Return status. |
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Computes quadrupole integrals |
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An SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis. |
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Component of a Cartesian displacement SALC in the basis of atomic displacements. |
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The layout of the matrix for saving |
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Slicing for Matrix and Vector objects |
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Class to provide a 3 by 3 matrix representation of a symmetry operation, such as a rotation or reflection. |
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Computer class for a Laplace factorization of the six-index energy denominator in coupled-cluster theory |
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Three center overlap integrals |
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Computes traceless quadrupole integrals |
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Two body integral base class |
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Computes two-electron repulsion integrals |
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Class for creating and manipulating vectors |
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Class for vectors of length three, often Cartesian coordinate vectors, and their common operations |
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Class Inheritance Diagram¶
psi4.driver Package¶
Functions¶
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Function to set molecule object mol as the current active molecule. |
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Format text into a banner style and print or return it. |
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Helper to specify a custom basis set in PsiAPI mode. |
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Function to define a multistage energy method from combinations of basis set extrapolations and delta corrections and condense the components into a minimum number of calculations. |
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Comparison function for output data in FCHK (formatted checkpoint) file format. |
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Comparison function for FCIDUMP files. |
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Comparison function for output data in Molden file format. |
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Move a file out of scratch following the naming convention. |
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Move a file into scratch following the naming convention. |
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Evaluate properties on a grid and generate cube files. |
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Compose a link to mode documentation table. |
Function to dynamically add extra members to the core.Molecule class. |
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From integrals dictionary generated from |
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Function to compute the single-point electronic energy. |
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Function to write wavefunction information in wfn to filename in Gaussian FCHK format. |
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Save integrals to file in FCIDUMP format as defined in Comp. |
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Function to read in a FCIDUMP file. |
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Find list of approximate (within max_distance) matches to string seq1 among options. |
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Function to compute harmonic vibrational frequencies. |
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Function to compute harmonic vibrational frequencies. |
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Function to compute harmonic vibrational frequencies. |
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Function to use wavefunction information in wfn and, if specified, additional commands in filename to run GDMA analysis. |
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Function to create a molecule object of name name from the geometry in string geom. |
Return the total memory allocation in bytes. |
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Function complementary to |
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Function complementary to |
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Runs |
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Compute the Levenshtein distance between two strings. |
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Begin functioning as an MDI (MolSSI driver interface) engine |
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Put a message string into a box for extra attention. |
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Function to write wavefunction information in wfn to filename in molden format. |
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Function to redefine __getattr__ method of molecule class. |
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Function to redefine __setattr__ method of molecule class. |
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Evaluate one-electron properties. |
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Function to perform a geometry optimization. |
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Function to perform a geometry optimization. |
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Helper to specify the multiline PCMSolver syntax for PCM. |
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Function to preprocess raw input, the text of the input file, then parse it, validate it for format, and convert it into legitimate Python. |
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Function to compute various properties. |
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Function to compute various properties. |
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Replace characters in method name so that suitable for function name or Sphinx table anchor (both as-is) or HTML table link (replace underscore in returned string by dash). |
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Function to return name in coded form, stripped of characters that confuse filenames, characters into lowercase, |
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Function serving as helper to SCF, choosing whether to cast up or just run SCF with a standard guess. |
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Builds the correct (R/U/RO/CU HF/KS) wavefunction from the provided information, sets relevant auxiliary basis sets on it, and prepares any empirical dispersion. |
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Reset the total memory allocation. |
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Sets Psi4 module options from a module specification and input dictionary. |
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Sets Psi4 options from an input dictionary. |
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Function to perform analysis of a hessian or hessian block, specifically. |
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Computer for analytic single-geometry computations. |
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Error called for problems with converging an iterative method. |
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Lightweight unification of empirical dispersion calculation modes. |
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Error called when a requested level of theory and derivative level are nominally available but not for the particular conditions (e.g., reference, algorithm, active orbitals, QC module, etc.) requested. |
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Error called when requested level or theory or derivative level are not available. |
Error called for problems with geometry optimizer. |
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Error called for problems parsing a text file. |
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Error called when the specified value of option requires some module(s) from Psi4Pasture, but could not be imported. |
Error class for PSI4. |
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Hold charges and |
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Hold charges and |
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Error called for problems with SCF iterations. |
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Error called for problems with TDSCF iterations. |
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Error called when a |
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Error called on previously valid syntax that now isn't and a simple syntax transition is possible. |
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Input specification has problems. |
Class Inheritance Diagram¶
psi4.driver.p4util Package¶
Miscellaneous tools for driver and users.
Functions¶
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Return a context manager that will collect the state (value and changed status) of a list of keywords osd that can initialize |
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Return a generator of all lettercase permutations of input_string. |
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Converts a NumPy array or list of NumPy arrays into a PSI4 |
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Format text into a banner style and print or return it. |
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Helper to specify a custom basis set in PsiAPI mode. |
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Convert square NumPy array to a single block diagonal array. |
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Solves the \(Ax = b\) linear equations via Conjugate Gradient. |
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Comparison function for output data in FCHK (formatted checkpoint) file format. |
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Comparison function for FCIDUMP files. |
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Comparison function for output data in Molden file format. |
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Move a file out of scratch following the naming convention. |
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Move a file into scratch following the naming convention. |
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Evaluate properties on a grid and generate cube files. |
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Solves for the lowest few eigenvalues and eigenvectors of a large problem emulated through an engine. |
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Compose a link to mode documentation table. |
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Return a copy of collection seq without any duplicate entries. |
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From integrals dictionary generated from |
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From rules on building QCVariables from others, set new variables to P::e if all the contributors are available. |
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Save integrals to file in FCIDUMP format as defined in Comp. |
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Function to read in a FCIDUMP file. |
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Find list of approximate (within max_distance) matches to string seq1 among options. |
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Function to return a string of the output of |
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Function to return a string of commands to replicate the current state of user-modified options. |
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Computes free-atom volumes using MBIS density partitioning. |
Return the total memory allocation in bytes. |
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Form full path and filename for psi scratch file. |
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Extract attribute attr from module if attr is available in any possible lettercase permutation. |
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Finds the smallest eigenvalues and associated right and left hand eigenvectors of a large real Hamiltonian eigenvalue problem emulated through an engine. |
Return a context manager that will collect the current state of |
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Import loader for module in any possible lettercase permutation. |
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Function to rebuild and return kwargs dictionary sanitized. |
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Compute the Levenshtein distance between two strings. |
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Convert Matrix to List. |
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Put a message string into a box for extra attention. |
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Evaluate one-electron properties. |
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Helper to specify the multiline PCMSolver syntax for PCM. |
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Prepare serialized QCVariable for |
Prefactor for converting microscopic observable to decadic molar extinction coefficient in electronic circular dichroism. |
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Prefactor for converting microscopic observable to decadic molar extinction coefficient in one-photon absorption. |
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Capture current state of |
Collect current state of |
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Prepare QCSchema Provenance with PSI4 credentials. |
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Replace characters in method name so that suitable for function name or Sphinx table anchor (both as-is) or HTML table link (replace underscore in returned string by dash). |
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Reset the total memory allocation. |
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Sets Psi4 module options from a module specification and input dictionary. |
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Sets Psi4 options from an input dictionary. |
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One-photon absorption (OPA) or electronic circular dichroism (ECD) spectra with phenomenological line broadening. |
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Form a QCSchema for job input from the current state of PSI4 settings. |
Classes¶
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An object to assist in the DIIS extrpolation procedure. |
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Gaussian function on domain, centered at x_0 with broadening gamma. |
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POV-Ray visualization. |
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Lineshape ABC |
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Lorentzian function on domain, centered at x_0 with broadening gamma. |
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Store the state (value and changed status) of a single option. |
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Store multiple |
Abstract Base Class defining the API for a matrix-vector product object required by solvers. |