EZFIO.cfg

[ci_threshold]
type: Threshold
doc: Threshold on the CI coefficients as in QMCChem
interface: ezfio,provider,ocaml
default: 1.e-8

[qmc_do_reorder_occ]
type: logical
doc: If `True`, set mo_coef_reorder_idx_kpts to occupation order
interface: ezfio, provider, ocaml
default: True

[qmc_pbc]
type: logical
doc: qmcpack pbc
interface: ezfio
default: True

[qmc_pseudo]
type: logical
doc: qmcpack pseudo
interface: ezfio
default: True

[qmc_cart]
type: logical
doc: true if basis set is Cartesian (else spherical)
interface: ezfio
default: False

[mo_coef_complex_reordered]
type: double precision
doc: Complex MO coefficient of the i-th |AO| on the j-th |MO| in occ. order
interface: ezfio
size: (2,ao_basis.ao_num,mo_basis.mo_num)

[mo_coef_reorder_idx_kpts]
type: integer
doc: index of reordered |MO|s
interface: ezfio
size: (mo_basis.mo_num)

[qmc_nshell]
type: integer
doc: number of basis set shells
interface: ezfio

[qmc_prim_num_max]
type: integer
doc: max number of primitives in basis
interface: ezfio

[qmc_nucl]
type: integer
doc: atom index for each shell
interface: ezfio
size: (qmcpack.qmc_nshell)

[qmc_prim_num]
type: integer
doc: number of primitives in each shell
interface: ezfio
size: (qmcpack.qmc_nshell)

[qmc_expo]
type: double precision
doc: basis exponents
interface: ezfio
size: (qmcpack.qmc_nshell,qmcpack.qmc_prim_num_max)

[qmc_coef]
type: double precision
doc: basis coefs
interface: ezfio
size: (qmcpack.qmc_nshell,qmcpack.qmc_prim_num_max)

[qmc_lbas]
type: integer
doc: angular momentum for each shell
interface: ezfio
size: (qmcpack.qmc_nshell)

[supertwist]
type: double precision
doc: supertwist
interface: ezfio
size: (3)

[latticevectors]
type: double precision
doc: lattice vectors
interface: ezfio
size: (3,3)

[qmc_mo_energy]
type: double precision
doc: mo energies from pyscf
interface: ezfio
size: (mo_basis.mo_num)

[qmc_phase]
type: double precision
doc: phase for reconstruction of supercell from k-points
interface: ezfio
size: (2, nuclei_kpt_num, nuclei_kpt_num)