convertfort10mol.x

Description

convertfort10mol is a TurboRVB utility that reads a single fort.10 and computes or updates the molecular-orbital part, then writes fort.10_new. Unlike convertfort10 (which converts between two bases using fort.10_in and fort.10_out), convertfort10mol uses only fort.10_in and modifies the molecular orbitals inside that wave function.

• Input: fort.10_in (one file: AGP wave function with atomic and molecular orbitals) and namelists from standard input (&control, &mesh_info, &molec_info). Use template/convertfort10mol.input as reference.

• Output: fort.10_new — same structure as the input, with molecular orbital coefficients computed, orthogonalized, or projected by convertmol_fast (in convertmod). Written with contraction=1.

• The program evaluates overlaps on a real-space mesh and calls convertmol_fast to add/replace molecular orbitals, orthogonalize unpaired orbitals, or project the AGP to a Slater determinant (e.g. by setting eigenvalues of chosen molecular orbitals to one via nmolmin / nmolmax).

MPI is supported: rank 0 reads files and stdin and writes fort.10_new; other ranks participate in the computation. See Notes for MPI and other cautions.

Run with --help, -help, or help to show online help (serial build only; in parallel builds the help block is not compiled).

Input and output

Input

• fort.10_in (required): Wave function file to process (TurboRVB format). Must contain atomic and molecular orbitals (AGP). Read by rank 0 via read_fort10_fast, read_pseudo, read_fort10. If pseudopotentials are used, pseudo.dat is opened.

• Standard input: Namelists &control (e.g. epsdgm, molopt, orthoyes, only_molecular, add_offmol), &mesh_info (e.g. nx, ny, nz, nbufd, ax, ay, az, shift_origin), &molec_info (e.g. nmol, nmolmin, nmolmax, printoverlap). Rank 0 reads and broadcasts in parallel runs.

• fort.10_out is not used; input is fort.10_in only.

Output

• fort.10_new: Wave function with updated molecular orbitals. Same format as the input; written with contraction=1 by rank 0 only. Overwrites existing file.

Input parameters

Variable are read from standard input.

control section

Parameter name	Datatype	Default	Description
epsdgm	real*8	1d-14	Numeric value. If epsdgm<0, fast routine with no diag is used. Only filling random molecular orbitals. When epsdgm=-1.0, it converts a symmagp=.true. to a symmagp=.false fort.10.
molopt	integer	0	Numeric value. If molopt>2, the best atomic contracted are evaluated using DMRG. molopt=2 for only AGP, molopt=3 for AGP and Jastrow.
weight_loc	real*8	-1.d0	WIP
power	real*8	1.d0	WIP
orthoyes	logical	.true.	Logical value. If set to .true., orthogonalization of unpaired orbitals is employed.
yesbig	logical	.false.	WIP
membig	logical	.true.	Logical value. If set to .false., coefficients of molecular orbitals are changed to allow stable optimization.
gramyes	logical	.false.	WIP
epsbas	real*8	1d-6	WIP
allowed_averagek	logical	.true.	WIP
add_onebody2det	logical	.true.	WIP
only_molecular	logical	.false.	Logical value. If set to .true., only molecular orbitals are assumed in the contracted basis to minimize memory. It is not allowed for full AGP optimization, rather for DFT or VMC/DMC at fixed variational parameters.
add_offmol	logical	.false.	add_offmol=.true./.false. If the above is true , add also off diagonal elements in the molecular orbital basis defined by the above option.

mesh_info section

Parameter name	Datatype	Default	Description
nbufd	integer	if epsdgm >= 0.d0 1000 if nelorb < 2000 100 if nelorb >= 2000 1 if epsdgm < 0.d0	Numeric value. Represents buffer default.
nx	integer	0	Numeric value. Number of mesh points in the x direction to evaluate overlaps.
ny	integer	nx	Numeric value. Default is nx.
nz	integer	ny	Numeric value. Default is ny.
ax	real*8	0.1d0	Numeric value. Lattice mesh on the x direction, not used for PBC.
ay	real*8	0.d0	WIP
az	real*8	0.d0	WIP
shift_origin	logical	.true.	WIP
shiftx	logical	.false.	WIP
shifty	logical	.false.	WIP
shiftz	logical	.false.	WIP

molec_info section

Parameter name	Datatype	Default	Description
nmol	integer	molecular - nelup + neldo	Numeric value. Number of molecular orbitals in fort.10 in the AGP, if nmol>0 and unpaired orbitals are present the total number of molecular orbitals in fort.10 is molecular = nmol+#unpaired orbitals (nelup-neldo)
nmolmin	integer	1	Numeric value. The first nmolmin molecular eigenvalue are set to one. If nmolmin=nmolmax=Nel/2, a perfect Slater determinant is projected.
nmolmax	integer	nmol	Numeric value. Used in projection (default nmolmax=nmol).
printoverlap	logical	.false.	Logical value. If set to .true., it prints overlaps between nmolmin, nmolmax orbitals.

Notes

Difference from convertfort10

• convertfort10 needs two files: fort.10_in (source) and fort.10_out (target basis). It converts the wave function from the source basis to the target basis and writes fort.10_new.

• convertfort10mol needs one file: fort.10_in. It updates only the molecular-orbital part within that wave function and writes fort.10_new.

MPI (parallel runs)

• convertfort10mol is built with MPI support (PARALLEL). Run with mpirun -np N ./convertfort10mol.x < input. Only rank 0 opens fort.10_in and fort.10_new; ensure these files are visible to the process that runs as rank 0 (e.g. shared working directory).

• In parallel builds, --help is not available (getarg is in the serial block). Use a serial build if you need the help option.

Other cautions

• nx=0 causes the program to stop with “The number of mesh point is zero !!!”. Always set nx (and ny, nz if needed) to positive integers in &mesh_info.

• only_molecular=.true. assumes only molecular orbitals in the contracted basis to save memory. It is not intended for full AGP optimization; use for DFT or VMC/DMC with fixed variational parameters.

• add_offmol=.true. forces only_molecular to .true.; a warning is printed.

• nmol, nmolmax, nmolmin are automatically adjusted so that nmol ≥ neldo, nmolmax ≥ neldo, nmolmin ≥ neldo (warnings are printed when adjusted).

Related programs

• convertfort10: Converts a wave function from one basis to another (fort.10_in + fort.10_out → fort.10_new). Use convertfort10mol when you only need to update molecular orbitals in a single fort.10.

• convertmod (convertmol_fast, convertmol_c): Implements the molecular orbital logic. convertfort10mol calls convertmol_fast once; the main TurboRVB program also uses these routines.

• makefort10: Builds an initial fort.10. Use to create fort.10_in for convertfort10mol.

• template/convertfort10mol.input: Namelist template for standard input.

Troubleshooting

Fatal errors (program stops)

• ERROR reading control !!! / ERROR reading mesh_info !!! / ERROR reading molec_info — Namelist syntax or read failure. Check &control, &mesh_info, &molec_info; use template/convertfort10mol.input as reference.

• ERROR reading (checkiflagerr) — One of the above namelists failed to read.

• The number of mesh point is zero !!! nx ny nz — nx is 0 or missing. Set positive nx (and ny, nz) in &mesh_info.

Warnings (informational, run continues)

• Warning nmol>=nmolmax, changed nmol=nmolmax — nmol was increased to nmolmax.

• Warning nmol>=neldo, changed to neldo — nmol was set to neldo.

• Warning nmolmax>=neldo, changed to neldo — nmolmax was set to neldo.

• Warning add_offmol works only with only_molecular on, set to .true. — only_molecular was set to .true. when add_offmol is .true.

• Warning attaching flux to det !!! — allowed_averagek=.true. is set.

• Warning recomputing detmat — detmat was recomputed from detmat_c (normal when nelorb_c ≥ nelorbh*ipf and yesfast≠0).

Errors and warnings inside convertmol_fast

The following can appear during convertmol_fast (convertmod.f90):

• ERROR Overlap K= ii — In PBC, overlap squared for k-point ii is below 0.99999. Try a finer mesh or check the input basis/occupation.

• Warning atomic orbitals found assuming molecular empty — The code assumed the molecular block was empty; if it is not, the next error may follow.

• ERROR molecular not empty rank — The molecular block of detmat_c has non-zero entries but the code assumed it was empty. Program stops. Prepare fort.10_in so that the molecular block is zero, or use another option path.

• Warning atomic contracted # i singular norm value — Atomic contracted orbital i has zero or negative overlap (singular). Check the input orbital definition.

• Warning molecular orbital # i zero or singular value — Molecular orbital i has zero or singular norm. Check mesh and nmolmin/nmolmax.

• ERROR too many molecular orbitals, pls. decrease nmol !!! — Index range for molecular orbitals is exceeded. Program stops. Decrease nmol and check consistency with neldo and orbital counts.

• ERROR agp symmetrize in momentum K= before/after ii val val — In PBC, AGP before/after symmetrization at k-point ii differ by more than 1e-6 relative error.

• after symmetrize agp relative error= value — Relative error between AGP before and after symmetrization.

• Error dependency in unpaired orbitals info — LU factorization failed (info≠0) when orthogonalizing unpaired orbitals; they are linearly dependent. Program stops. Check the definition and number of unpaired orbitals; try adjusting orthoyes or the basis.

Other notes

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