Generate a Wavefunction file

makefort10.x is a tool for generating a template JAGP WF(fort.10) from makefort10.input. Here, we show a quick description of makefort10.input. See Reference section for the details.

system section

Specifies global system settings and switches related to periodic boundary conditions.

Units and size — units for atomic positions (posunits), number of atoms and element types (natoms, ntyp)
Kind of wavefunction file — complex fort.10 (complexfort10), PBC layout (pbcfort10), Pfaffian form (yes_pfaff)
Lattice — Quantum ESPRESSO-style celldm(1–6), non-orthogonal cell (yes_tilted), cell repetition (nxyz) to exploit translational symmetry
Spin-resolved phases — phase / phasedo for spin-up and spin-down

electron section

Specifies the electronic part: initial matrices, orbitals, Jastrow factors, and spin imbalance.

symmetry section

Specifies how symmetry is used and how parameters are constrained relative to each other.

Point-group reduction — restrict to identity and inversion only (nosym)
Equivalent atoms — whether basis exponents match for atoms of the same element type (eqatoms)
Determinant λ matrix — how much rotational symmetry enters (rot_det; behavior differs from nosym)
AGP λ symmetry — non-symmetric λ (JAGPu-style) when disabled (symmagp)

ATOMIC_POSITIONS

The unit is specified with posunits in the &system section.

ATOMIC_POSITIONS:

4.0  6.0  0.31842955585522  0.63686011171043  0.00000000000000
4.0  6.0  0.68157044414478  0.36313988828957  0.00000000000000

# Ion coordinates
N1  Z1                x1     y1     z1
N2  Z2                x2     y2     z2
    ..                ..     ..     ..
Nn  Zn                xn     yn     zn

Basis set

Basis Sets used for expanding the determinant and jastrow are described. Each shell of the determinant is described by two lines. The first one contains the multiplicity, the number of variational parameters of the shell function and the code describing the function. The code numbers and the description of the corresponding shell are described in the file makefun.f90 of the source code. The multiplicity depends on the shell type: Shells S, P and D have the multiplicities of 1, 3 and 5 respectively. In the second line the index of the nucleus on which the shell is centered is first indicated. Then the parameter values are listed. Keep in mind that the number of parameters to be read is given in the first line.:

ATOM_6
&shells
nshelldet=18
nshelljas=10
!ndet_hyb=0
/
 1   16
 13.073594000000
 1   16
 6.541187000000
 1   16
 3.272791000000
 1   16
 1.637494000000
 1   16
 0.819297000000
 1   16
 0.409924000000
 1   16
 0.205100000000
 1   16
 0.127852000000
 1   16
 0.102619000000
 1   36
 7.480076000000
 1   36
 3.741035000000
 1   36
 1.871016000000
 1   36
 0.935757000000
 1   36
 0.468003000000
 1   36
 0.234064000000
 1   36
 0.149161000000
 1   36
 0.117063000000
 1   68
 0.561160000000
#  Parameters atomic Jastrow wf
 1   16
 1.637494000000
 1   16
 0.846879000000
 1   16
 0.409924000000
 1   16
 0.269659000000
 1   16
 0.109576000000
 1   36
 1.871016000000
 1   36
 0.935757000000
 1   36
 0.468003000000
 1   36
 0.117063000000
 1   68
 2.013760000000

All primitive orbitals are written in the source file makefun.f90 (open boundary), makefun_pbc.f90 (pbc) and makefun_bump.f90 (finite range orbitals). TurboRVB also implements standard contracted orbitals written as a linear combination of \(p\) primitive orbitals. The definitions are easily found (and can be easily implemented) in the fortran file: ioptorbcontr.f90. In this case, the number corresponding to "Number of par." is equal to \(2p\). In the next line, one writes these extra coefficients, \(C_i, i = 1,...2p:\) the coefficient \(C_{i+p}\) acts on the orbital number defined by the contracted orbital written in "Shell code", with exponent \(Z_i = C_i\) (we omit the normalization, each orbital is assumed to be normalized), for instance a \(2s\) contracted orbital:

\[\phi(r) = 3.231 \exp(-2r^2) + 7.54 \exp(-r^2)\]

is written as:

#       Parameters atomic wf
        1          4         300
        1    2.0   1.0  3.231  7.54

ndet_hyb is the number of hybrid orbitals:

ATOM_6
&shells
nshelldet=18
nshelljas=10
ndet_hyb=4
/
1   1   16
1   13.073594000000
1   1   16
1   6.541187000000
1   1   16
1   3.272791000000
....