cleanfort10.x

Description

cleanfort10 is a TurboRVB utility that cleans and orthogonalizes a wave function file fort.10 and writes a new file fort.10_clean in the same TurboRVB format.

• Input: fort.10 in the current directory (full wave function: Slater determinant / AGP, Jastrow, ions, orbitals, constraints, etc.).

• Output: fort.10_clean — same format, with orthogonalized contracted orbitals and optionally relaxed constraints on contracted coefficients.

• Main operations:

  • Orthogonalization of contracted orbitals: For each group of contracted orbitals (same ion, same type), the overlap matrix is computed. Orbitals are transformed to a linearly independent (orthonormal) set, and the determinant (λ) matrix is updated accordingly when applicable.

  • Constraints on contracted coefficients: Optional command-line flags can remove constraints on Det and/or Jastrow contracted coefficients, so that all of them are written as independent parameters in fort.10_clean.

• Useful when fort.10 comes from DFT or other codes and contracted orbitals are not orthonormal, or when you want to relax constraints before VMC/opt.

Run with --help, -help, or help to show online help (help_online('cleanfort10')).

Input and output

Input

• fort.10 (required): TurboRVB wave function file. The program reads the full file (PBC/molecule, real/complex, AGP/Pfaffian, Jastrow 2-body/3-body, constraints, etc.), in the same order as read_fort10. Must exist in the current working directory.

• Command-line arguments (optional). If omitted, constraints are preserved.

  • --help / -help / help: Print help and exit.

  • noconstr / noconstrains (case-insensitive): Remove constraints on both Det and Jastrow contracted coefficients. In fort.10_clean they are written as independent parameters.

  • noconstrdet / noconstrainsdet: Remove constraints only on Det contracted coefficients.

  • noconstrjas / noconstrainsjas: Remove constraints only on Jastrow contracted coefficients.

Output

• fort.10_clean: Cleaned wave function in the same format as fort.10. Contains orthogonalized contracted orbitals and, depending on the command-line flag, unconstrained coefficients. Existing file is overwritten.

Notes

Constraints (icp / icq)

In fort.10, contracted coefficients that are subject to constraints (e.g. sum to one within a group) are indicated by writing icp_1 (Det) or icq_1 (Jastrow) as negative integers.

• flagconstrains = 0 (default): The read icp/icq signs are preserved in fort.10_clean. Constraints are kept.

• flagconstrains = 1: Det contracted coefficients are written with abs(icp_1), i.e. all treated as independent parameters.

• flagconstrains = 2: Jastrow contracted coefficients are written with abs(icq_1), i.e. constraints removed.

• flagconstrains = 3: Both Det and Jastrow constraints are removed.

Removing constraints increases the number of variational parameters and thus the cost of subsequent VMC/opt, but allows more flexibility.

Related programs

• makefort10: Builds an initial fort.10. Often used to create the input for cleanfort10.

• convertfort10: Converts from other formats to fort.10. After converting from DFT, cleanfort10 can orthogonalize and optionally remove constraints.

• read_fort10: Reads fort.10 or fort.10_clean; both use the same format, so fort.10_clean can be used directly as the wave function for TurboRVB or readforward.

• max_ovlp: Referenced in comments in the context of cleanfort10-style orthogonalization.

Troubleshooting

Fatal errors (program stops)

• Cannot open fort.10 — fort.10 is missing in the current directory. Run from the directory that contains fort.10, or create it with makefort10 / convertfort10.

• Error while reading fort.10 — fort.10 is corrupted or not in TurboRVB format. Regenerate with makefort10 or convertfort10 and check the reported line/field.

Singular / dependent orbitals (message printed, run continues)

• Singular fort.10 !!!! — The rank of the overlap matrix of the Det contracted orbitals is less than the required number of electrons (nelup/neldo). The orbitals are linearly dependent and cannot be orthogonalized in the usual way. Check the atomic orbital definition, occupation, and constraints in fort.10; if coming from DFT, review the basis and occupation.

• Orbitals are not independent, ERROR in dgetrf !!!! info — LU factorization (dgetrf) failed during orthogonalization; orbitals are linearly dependent. Same checks as above for fort.10.

Warnings (informational)

• Warning: read flag for NO-constrains on contracted orbitals! — Argument noconstr was given; both Det and Jastrow constraints will be removed.

• Warning: read flag for NO-constrains on contracted orbitals of Jastrow! — Argument noconstrjas was given; Jastrow constraints only.

• Warning: read flag for NO-constrains on contracted orbitals of det. part! — Argument noconstrdet was given; Det constraints only.

• Warning changing contracted and tranforming the Det matrix — The program applied the orthogonalizing transform to the Det contracted coefficients and updated the λ matrix. fort.10_clean contains this transformed state.

Other notes

• fort.10_clean already exists: It is opened with status='unknown' and overwritten. Back it up first if needed.

• The source declares program join, but the executable is built as cleanfort10 (CMake TOOLS_LIST_SIMPLE).