convertfort10.x

Description

convertfort10 is a TurboRVB utility that converts a wave function from one basis to another: it takes fort.10_in (source wave function, e.g. from DFT or another code) and fort.10_out (target basis definition), and writes fort.10_new with coefficients that best approximate the source wave function in the target basis (maximum overlap).

• Input: fort.10_in (source wave function in TurboRVB format), fort.10_out (target-basis structure: ions, orbitals, Jastrow type, etc.), and namelists from standard input (&OPTION, &CONTROL, &mesh_info). Use template/convertfort10.input as reference.

• Output: fort.10_new — same structure as fort.10_out, with Det (λ) and optionally Jastrow coefficients computed so as to best match fort.10_in on a real-space mesh. Suitable as initial wave function for VMC/DMC.

• The program computes overlap matrices on a real-space grid between the two bases, then solves for the best-fit coefficients and writes them with write_fort10.

The program supports MPI: overlap and linear algebra are parallelized; file I/O and namelist reading are done by rank 0. See the Notes section for MPI usage.

Run with --help, -help, or help to show online help (serial build only; help_online('convertfort10')).

Input and output

Input

• fort.10_in (required): Source wave function file (TurboRVB format). Read in load_fort10in via read_fort10_fast, read_pseudo, read_fort10. If pseudopotentials are used, pseudo.dat is opened (by rank 0).

• fort.10_out (required): Target basis definition. Defines the structure of the output (ions, atomic orbitals, Jastrow type). The program reads this file, then computes coefficients that best approximate fort.10_in in this basis and writes fort.10_new. Pseudopotentials: pseudo.dat when eqion=.true., pseudo_out when eqion=.false..

• Standard input: Namelists &OPTION (e.g. wherescratch, eqion, bigram, symiesup), &CONTROL (e.g. change_contr, change_jas, yespardiag, real_agp, rmax, max_iter, prec, epsdgel), &mesh_info (e.g. nx, ny, nz, nbufd, ax, ay, az). Only rank 0 reads stdin; values are broadcast in parallel runs.

Output

• fort.10_new: Converted wave function. Same format and structure as fort.10_out, with Det matrix (and optionally Jastrow) set to the best-fit coefficients. Written by rank 0 only. Overwrites existing file.

• outmesh.bin, outmeshj.bin: Temporary files for mesh/overlap data (created by rank 0). Deleted on normal exit.

• When bigram=.false., scratch files under wherescratch are used to reduce memory; they are removed after use.

Input parameters

Variable are read from standard input.

option section

Parameter name	Datatype	Default	Description
wherescratch	character(60 + lchlen) (lchlen = 1000)	'./'	WIP
eqion	logical	.true.	Logical value. When set to .false., you can allow for a permutation of ions but the corresponding pseudo to fort.10_out has to be defined (if pseudos are used) named pseudo_out.
bigram	logical	.true.	Logical value. If set to .true., it uses RAM to store the initial file.
symiesup	logical	.true.	Logical value. If set to .true., it uses symmetries for contracted orbitals in AGP.

control section

Parameter name	Datatype	Default	Description
epsdgel	real*8	1d-13	Numeric value. The default is 1d-15.
epsvpot	real*8	0.d0	WIP
overlap	logical	.false.	WIP
change_contr	logical	.true.	Logical value. If set to .true., it does not compute contracted coefficient Det (read in fort.10_out).
change_jas	logical	.false.	Logical value. If set to .false., it does not compute the output Jastrow (read in fort.10_out).
yespardiag	logical	.true.	Logical value. If set to .true., it uses the parallelized matrix-matrix multiplication.
epsbas	real*8	1d-7	WIP
double_kpgrid	logical	.true.	WIP
scale_unp	real*8	1.d0	WIP
force_real	logical	.false.	Logical value. If set to .true., the output contracted orbitals are real.
real_agp	logical	.false.	Logical value. If set to .true., it uses the numerical algorithm to obtain a real AGP with the maximum overlap.
rmax	real*8	-1.d0	Numeric value. It uses the numerical algorithm to obtain an AGP with a cutoff radius of rmax (bohr) and with the maximum overlap.
rmaxj	real*8	-1.d0	WIP
rmaxinv	real*8	-1.d0	WIP
max_iter	integer	25000	Integer value. It represents the maximum number of iterations for the numerical algorithm (not much more than 10000 is suggested).
prec	real*8	1.d-6	Numeric value. It represents the required precision for the numerical version of the algorithm.

mesh_info section

Parameter name	Datatype	Default	Description
nbufd	integer	1024	Numeric value. You can reduce the size of nbufd for reducing the RAM memory used.
nx	integer	0	Numeric value. It is not necessary with optbin=.true. (the mesh is given).
ny	integer	nx	WIP
nz	integer	ny	WIP
ax	real*8	0	Numeric value. This is the IMPORTANT section you have always to define (the default is OK for the rest) use DFT mesh as an hint.
ay	real*8	ax	WIP
az	real*8	ay	WIP
add_onebody2det	logical	.true. if n_body_on /= 0 .false. if n_body_on == 0	WIP
shift_origin	logical	.true.	WIP
shiftx	logical	.false.	WIP
shifty	logical	.false.	WIP
shiftz	logical	.false.	WIP

Notes

Compatibility (fort.10_in vs fort.10_out)

• ipf (Pfaffian) and ipc (real vs complex) must match between fort.10_in and fort.10_out. If they differ, the program stops with a message suggesting convertpfaff.x (for Pfaffian) or real_to_complex.x (for real/complex).

• eqion=.true. (default): Ion order and atomic numbers must match between the two files; ion coordinates in the output are taken from fort.10_out. If matching fails, the program suggests eqion=.false. and using pseudo_out.

• eqion=.false.: Relaxes ion ordering; pseudo_out is used for pseudopotentials. Prepare pseudo_out accordingly if you use ECPs.

• change_jas is forced to .false. for Jastrow type -12/-22 (ipj=2); a warning is printed.

MPI (parallel runs)

• convertfort10 is built with MPI support (PARALLEL). Run with mpirun -np N ./convertfort10.x < input (or equivalent). All ranks must participate; the same input stream is usually given to all (rank 0 reads the namelists and broadcasts).

• File I/O: Only rank 0 opens and reads fort.10_in, fort.10_out, and pseudo.dat / pseudo_out, and only rank 0 writes fort.10_new and outmesh.bin / outmeshj.bin. Ensure these files are visible to the process running as rank 0 (e.g. run in a shared working directory).

• yespardiag (default .true.): Uses parallelized matrix operations for diagonalization/linear algebra. Set yespardiag=.false. in &CONTROL to force serial matrix ops (e.g. for debugging).

• When bigram=.false., each rank may write its own scratch files under wherescratch; avoid overlapping paths if running multiple jobs in the same directory.

Related programs

• makefort10: Builds an initial fort.10. Used to create the target structure (fort.10_out) for convertfort10.

• cleanfort10: Orthogonalizes and optionally relaxes constraints in a fort.10. Can be used after convertfort10 to clean fort.10_new.

• convertpfaff: Converts between Pfaffian and non-Pfaffian forms. Use before/after convertfort10 if in/out wave functions have different Pfaffian flags.

• real_to_complex: Converts real ↔ complex wave functions. Use to align ipc before running convertfort10.

Troubleshooting

Fatal errors (program stops)

• ERROR reading option / control / mesh_info — Namelist syntax or invalid variable. Check &OPTION, &CONTROL, &mesh_info in the input file; use template/convertfort10.input as reference.

• ERROR in the mesh input nx>0,ny>0,nz>0 — At least one of nx, ny, nz is 0 or missing. Set positive integers in &mesh_info.

• ERROR buffer dimension nbufd>0 — nbufd is 0. Set nbufd to a positive integer or -1 for default.

• ERROR Volmesh =0 — Mesh volume is zero (e.g. ax, ay, az zero for a molecule). Set positive ax, ay, az or use PBC so mesh is derived from the cell.

• The two wf should have the same number of ions — eqion=.true. but fort.10_in and fort.10_out have different nion. Make them match or set eqion=.false. and provide pseudo_out if using pseudos.

• The input wf do not match with fort.10_out, try eqion=.false. — eqion=.true. but ion types/order cannot be matched. Align ion order or set eqion=.false. and use pseudo_out.

• Pfaffian in/out =/ ... please transform both with convertpfaff.x — ipf differs between the two files. Use convertpfaff to make them both Pfaffian or both non-Pfaffian, then run convertfort10 again.

• Complex in/out =/ ... please transform both in complex with real_to_complex.x — ipc (real vs complex) differs. Use real_to_complex to align, then run convertfort10 again.

• SDV failed !!! — Singular-value or inverse computation failed (ill- conditioned overlap). Try a finer mesh (larger nx, ny, nz), or relax epsdgel in &CONTROL; check that the input bases are not nearly linearly dependent.

• ERROR load_fort10in AGP/Jas check input nbufd and/or code — Mesh or buffer too small for overlap computation. Increase nbufd or mesh density.

• ERROR not implemented option real_agp/rmax with pfaffian — Options real_agp / rmax are not supported for Pfaffian. Disable them.

Other notes

• fort.10_new is overwritten if it exists. Back it up if needed.

• Mesh choice: too coarse reduces overlap accuracy; too fine increases memory and time. Use the DFT mesh as a guide when converting from DFT.