copyjas.x, copydet.x

Description

copyjas and copydet are TurboRVB utilities that copy part of a wave function from fort.10_new to another file (fort.10 or, for copyjas, multiple fort.10_* for k-points). Both read fort.10_new first as the source, then overwrite the target file(s) in place with write_fort10. They are typically used after convertfort10 to apply coefficients from fort.10_new to existing fort.10(s).

copyjas

Copies the Jastrow part (vj, vju_c, jasmat/jasmat_c, jasmatsz, shell info, etc.) from fort.10_new to fort.10 (or to each fort.10_000xxx in k-point mode). Optionally copies ion positions (e.g. kpointsR, copyR) and contracted orbital coefficients dup_c (e.g. kpointsRd). With copy_in / copy_out, it can map Jastrow coefficients when the Jastrow basis differs between fort.10 and fort.10_new (same ion positions required).

• Input: fort.10_new (source), fort.10 or fort.10_000xxx (target(s)). Standard input only for kpointsK (number of processors and k-points).

• Output: fort.10 (or each fort.10_*) is overwritten; only the Jastrow (and optionally ions / dup_c) are replaced; the Det part is unchanged.

copydet

Copies the Det part (dup_c and detmat / detmat_c) from fort.10_new to fort.10 only. It builds an ion mapping (mapion) using periodic boundaries so that fort.10 ions correspond to fort.10_new ions, then copies dup_c and detmat entries that match by ion positions and shell structure.

• Input: fort.10_new (source), fort.10 (target). No standard input.

• Output: fort.10 is overwritten; only dup_c and detmat/detmat_c are replaced; Jastrow and structure remain from the original fort.10.

Command line

• copyjas: --help, -help, help — show help and exit (help_online('copyjas')). First argument can be kpoints, kpointsR, copyR, kpointsRd, kpointsK, copy_out, copy_in to select mode (default: copy Jastrow only to a single fort.10).

• copydet: --help, -help, help — show help and exit (help_online('copydet')). No other modes; always copies Det from fort.10_new to fort.10.

Input and output

Input

Common to both

• fort.10_new (required): Source wave function (TurboRVB format). Read first with read_fort10(10). If missing or invalid, both programs stop with ERROR (label 101).

copyjas

• fort.10 (single k-point) or fort.10_000xxx (k-point mode): Target(s) to update. In k-point mode, the program runs ls fort.10_* to list files (excluding fort.10_new) and opens each in turn. If fort.10 cannot be opened, stop with ERROR (103).

• Standard input: Only when first argument is kpointsK — one line with number of processors and number of k-points (prompt: "Insert number of processors and number of k-points.").

• First argument: --help / -help / help; kpoints; kpointsR (also copy ions); copyR (ions only); kpointsRd (ions + dup_c); kpointsK; copy_out; copy_in.

copydet

• fort.10 (required): Single target file. Read after fort.10_new, then overwritten with updated dup_c and detmat/detmat_c. If missing, stop with ERROR (103).

• No standard input. No command-line modes other than --help.

Output

copyjas

• fort.10 or each fort.10_000xxx: Overwritten. Det is unchanged; Jastrow (and optionally ions, dup_c) are replaced from fort.10_new.

• temporary_list: Created in k-point mode (output of ls fort.10_*); deleted after use.

copydet

• fort.10: Overwritten. Only dup_c and detmat / detmat_c are replaced; ions, Jastrow, and other structure stay as in the original fort.10. Ion positions in the output are updated to match fort.10_new (mapion).

Notes

copyjas — Ion count and modes

• In the default mode (no copy_in), the number of (effective) ions in fort.10_new must equal that in the target fort.10. Otherwise the program stops with “ERROR: fort.10_new has a different number of ion, fort.10 unchanged!” (105).

• copy_in / copy_out assume fort.10 and fort.10_new have the same ion positions. If a shell in one file cannot be matched to any ion in the other, the program stops with “fort.10 and fort.10_new should have the same ion positions”. For ipj=2 (spin-dependent Jastrow), both files must use ipj=2 or both ipj=1; otherwise “ERROR new and old Jastrow not compatible with ipj=2 !”.

• If ghost atoms (atom_number ≤ 0) are present and the mapping from fort.10_new to the target is inconsistent, the program stops with “ERROR: inconsistency found in the definition of ghost atoms!” (106).

• dup_c is copied only when copydup is active (e.g. kpointsRd); the molecular-orbital part of dup_c is never changed (same as copydet).

copydet — Cell and shell correspondence

• fort.10 and fort.10_new are assumed to share the same cell (cellscale) and same atomic species. mapion assigns each ion in fort.10 to the nearest ion in fort.10_new (with PBC); large displacements can lead to wrong correspondence.

• dup_c is copied only for shells that match in ion (via mapion), countat, and ioptorb. If shell layout differs, some elements may not be updated.

• detmat non-zero pattern (nozero) is that of fort.10; only the coefficients are overwritten where (ion pair + atbasis index) match fort.10_new. Unmatched elements are left unchanged (possibly zero).

• The molecular-orbital part of dup_c is excluded from the copy (same formula as copyjas: dimdup excludes 2*ipc*nelorbh*nmoltot).

Related programs

• convertfort10: Produces fort.10_new. Use copyjas to copy its Jastrow to existing fort.10(s), and copydet to copy its Det to fort.10.

• copyjas / copydet: Complementary tools — copyjas updates Jastrow, copydet updates Det. Use both if you need to apply both Jastrow and Det from fort.10_new to fort.10.

• read_fort10 / write_fort10: Used by both programs to read fort.10_new, read the target file(s), and write the updated wave function(s).

Troubleshooting

Fatal errors (program stops)

• ERROR: wavefunction fort.10_new with the new Jastrow not found or wrong! (101) — fort.10_new is missing or invalid. Same message in both programs (wording refers to “Jastrow” but in copydet it means the source fort.10_new). Ensure fort.10_new exists and is a valid TurboRVB wave function file.

• ERROR: wavefunction fort.10 not found or wrong! (103) — The target fort.10 (or, for copyjas in k-point mode, fort.10) could not be opened. Check that the file exists and is readable.

• ERROR: fort.10_new has a different number of ion, fort.10 unchanged! (105) — copyjas only. Effective ion count in fort.10_new differs from the target fort.10 (and copy_in is not used). Use files with the same ion count or use copy_in mode.

• ERROR: inconsistency found in the definition of ghost atoms! (106) — copyjas only. Ghost-atom mapping between fort.10_new and the target is inconsistent. Align ghost definitions (e.g. atom_number) in both files.

• fort.10 and fort.10_new should have the same ion positions — copyjas only, in copy_in or copy_out. A shell in one file could not be matched to any ion in the other. Use the same ion configuration in both files.

• ERROR new and old Jastrow not compatible with ipj=2 ! — copyjas only, in copy_in / copy_out. One file has ipj=2 and the other ipj=1. Use both with ipj=1 or both with ipj=2.

Warnings (informational)

• Warning copying ion positions — copyjas: first argument kpointsR was given. Expected if you requested ion copy.

• Warning copying ONLY ion positions — copyjas: first argument copyR was given. Expected if you requested ions only.

• Warning copying also contracted and ion positions — copyjas: first argument kpointsRd was given. Expected if you requested ions and dup_c.

Other notes

• Target files are overwritten. Back up fort.10 (and fort.10_*) if needed.