Notebooks · lib/basis/named

A basis set by its name, as PySCF spells it

basis_named(name) gives the Basis record (lib/basis/basis) of the basis set PySCF would load for name. The name is read by PySCF's rule (pyscf.gto.basis._format_basis_name): lower case, with -, _ and spaces taken out, so "6-31G", "6-31g", "631g*" and "6-31Gs" are one set. Then the key is looked up in the aliases PySCF 2.5.0 has for the eight sets here:

sto3g                STO-3G      lib/basis/sto3g
631g                 6-31G       lib/basis/pople631g
631g*, 631gs         6-31G*      lib/basis/pople631gs
631g**, 631gss       6-31G**     lib/basis/pople631gss
ccpvdz               cc-pVDZ     lib/basis/ccpvdz
ccpvtz               cc-pVTZ     lib/basis/ccpvtz
def2svp              def2-SVP    lib/basis/def2svp
def2tzvp             def2-TZVP   lib/basis/def2tzvp

Any other name stops the run and lists the eight. PySCF knows many more sets; these are the ones lib/basis has tables for (H through Ar).

A program that imports none of the tables gets all eight, so any of the names works. A program that imports one or more of them (import basis.pople631g) links those alone, and a name whose table it does not import stops the run and says which import line to add; the water story links one table this way. (The eight imports are an #! if-none-used block, kept only when the program's other imports reach none of the tables, and each branch of the lookup is an #! if-used block, kept only when the program imports that table: lang/viv/src/lib.rs, expand_uses.) basis.all imports all eight on purpose.

Used with from basis.named import basis_named.

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[1]lines 37–147

from basis.basis import Basis, BS_LEN, BS_PR_LEN
#! if-none-used basis.sto3g basis.pople631g basis.pople631gs basis.pople631gss basis.ccpvdz basis.ccpvtz basis.def2svp basis.def2tzvp
from basis.sto3g import basis_sto3g, BASIS_STO3G_NSHELL
from basis.pople631g import basis_631g
from basis.pople631gs import basis_631gs
from basis.pople631gss import basis_631gss
from basis.ccpvdz import basis_ccpvdz
from basis.ccpvtz import basis_ccpvtz
from basis.def2svp import basis_def2svp
from basis.def2tzvp import basis_def2tzvp
#! end-if

#| The names of the sets `basis_named` knows, as PySCF writes them.
BASIS_NAMES = ["sto-3g", "6-31g", "6-31g*", "6-31g**", "cc-pvdz", "cc-pvtz", "def2-svp", "def2-tzvp"]

#| PySCF's key for a basis name: lower case, no `-`, `_` or spaces.
def basis_key(name: Str) -> Str {
    return name.lower().replace("-", "").replace("_", "").replace(" ", "")
}

#| The module of lib/basis whose table PySCF's key `k` names, or "" when no
#| table here has that name.
def basis_module(k: Str) -> Str {
    if k == "sto3g" {
        return "basis.sto3g"
    }
    if k == "631g" {
        return "basis.pople631g"
    }
    if k == "631g*" or k == "631gs" {
        return "basis.pople631gs"
    }
    if k == "631g**" or k == "631gss" {
        return "basis.pople631gss"
    }
    if k == "ccpvdz" or k == "ccpvtz" or k == "def2svp" or k == "def2tzvp" {
        return "basis." + k
    }
    return ""
}

#| The basis set PySCF names `name`, from the tables of lib/basis the
#| program uses.
def basis_named(name: Str) -> Basis {
    k = basis_key(name)
#! if-used basis.sto3g
    if k == "sto3g" {
        return basis_sto3g()
    }
#! end-if
#! if-used basis.pople631g
    if k == "631g" {
        return basis_631g()
    }
#! end-if
#! if-used basis.pople631gs
    if k == "631g*" or k == "631gs" {
        return basis_631gs()
    }
#! end-if
#! if-used basis.pople631gss
    if k == "631g**" or k == "631gss" {
        return basis_631gss()
    }
#! end-if
#! if-used basis.ccpvdz
    if k == "ccpvdz" {
        return basis_ccpvdz()
    }
#! end-if
#! if-used basis.ccpvtz
    if k == "ccpvtz" {
        return basis_ccpvtz()
    }
#! end-if
#! if-used basis.def2svp
    if k == "def2svp" {
        return basis_def2svp()
    }
#! end-if
#! if-used basis.def2tzvp
    if k == "def2tzvp" {
        return basis_def2tzvp()
    }
#! end-if
    m = basis_module(k)
    if m == "" {
        stop(f"unknown basis set {name!r}: the sets here are " + join(", ", BASIS_NAMES) + " (any case, with or without the hyphens)")
    }
    stop(f"the basis set {name!r} is in {m}, which this program does not use: add `import {m}` (or `import basis.all` for every set)")
    # not reached: `stop` ends the run; a def that returns a record ends in a return
    return Basis { shells: zeros(0, BS_LEN), prims: zeros(0, BS_PR_LEN) }
}

# run on its own, the module uses none of the tables, so it has all eight
test "a basis set by PySCF's names, in any case" {
    bn_w = basis_named("6-31G")
    assert_true(all(bn_w.shells == basis_631g().shells) and all(bn_w.prims == basis_631g().prims))
    assert_near(len(basis_named("STO-3G").shells), BASIS_STO3G_NSHELL, 0.0)
    assert_true(all(basis_named("6-31g*").prims == basis_named("631Gs").prims))
    assert_true(all(basis_named("6-31G**").shells == basis_631gss().shells))
    assert_true(all(basis_named("cc-pVDZ").shells == basis_ccpvdz().shells))
    assert_true(all(basis_named("cc_pvtz").shells == basis_ccpvtz().shells))
    assert_true(all(basis_named("def2-SVP").prims == basis_def2svp().prims))
    assert_true(all(basis_named("Def2 TZVP").prims == basis_def2tzvp().prims))
    assert_true(basis_key("6-31G**") == "631g**" and basis_key("def2_svp") == "def2svp")
    assert_true(basis_module(basis_key("6-31G*")) == "basis.pople631gs" and basis_module("6311g") == "")
}

# SPDX-License-Identifier: MIT OR Apache-2.0
# SPDX-FileCopyrightText: 2026 The Viv authors

from basis.basis import Basis, BS_LEN, BS_PR_LEN
#! if-none-used basis.sto3g basis.pople631g basis.pople631gs basis.pople631gss basis.ccpvdz basis.ccpvtz basis.def2svp basis.def2tzvp
from basis.sto3g import basis_sto3g, BASIS_STO3G_NSHELL
from basis.pople631g import basis_631g
from basis.pople631gs import basis_631gs
from basis.pople631gss import basis_631gss
from basis.ccpvdz import basis_ccpvdz
from basis.ccpvtz import basis_ccpvtz
from basis.def2svp import basis_def2svp
from basis.def2tzvp import basis_def2tzvp
#! end-if

#| The names of the sets `basis_named` knows, as PySCF writes them.
BASIS_NAMES = ["sto-3g", "6-31g", "6-31g*", "6-31g**", "cc-pvdz", "cc-pvtz", "def2-svp", "def2-tzvp"]

#| PySCF's key for a basis name: lower case, no `-`, `_` or spaces.
def basis_key(name: Str) -> Str {
    return name.lower().replace("-", "").replace("_", "").replace(" ", "")
}

#| The module of lib/basis whose table PySCF's key `k` names, or "" when no
#| table here has that name.
def basis_module(k: Str) -> Str {
    if k == "sto3g" {
        return "basis.sto3g"
    }
    if k == "631g" {
        return "basis.pople631g"
    }
    if k == "631g*" or k == "631gs" {
        return "basis.pople631gs"
    }
    if k == "631g**" or k == "631gss" {
        return "basis.pople631gss"
    }
    if k == "ccpvdz" or k == "ccpvtz" or k == "def2svp" or k == "def2tzvp" {
        return "basis." + k
    }
    return ""
}

#| The basis set PySCF names `name`, from the tables of lib/basis the
#| program uses.
def basis_named(name: Str) -> Basis {
    k = basis_key(name)
#! if-used basis.sto3g
    if k == "sto3g" {
        return basis_sto3g()
    }
#! end-if
#! if-used basis.pople631g
    if k == "631g" {
        return basis_631g()
    }
#! end-if
#! if-used basis.pople631gs
    if k == "631g*" or k == "631gs" {
        return basis_631gs()
    }
#! end-if
#! if-used basis.pople631gss
    if k == "631g**" or k == "631gss" {
        return basis_631gss()
    }
#! end-if
#! if-used basis.ccpvdz
    if k == "ccpvdz" {
        return basis_ccpvdz()
    }
#! end-if
#! if-used basis.ccpvtz
    if k == "ccpvtz" {
        return basis_ccpvtz()
    }
#! end-if
#! if-used basis.def2svp
    if k == "def2svp" {
        return basis_def2svp()
    }
#! end-if
#! if-used basis.def2tzvp
    if k == "def2tzvp" {
        return basis_def2tzvp()
    }
#! end-if
    m = basis_module(k)
    if m == "" {
        stop(f"unknown basis set {name!r}: the sets here are " + join(", ", BASIS_NAMES) + " (any case, with or without the hyphens)")
    }
    stop(f"the basis set {name!r} is in {m}, which this program does not use: add `import {m}` (or `import basis.all` for every set)")
    # not reached: `stop` ends the run; a def that returns a record ends in a return
    return Basis { shells: zeros(0, BS_LEN), prims: zeros(0, BS_PR_LEN) }
}

# run on its own, the module uses none of the tables, so it has all eight
test "a basis set by PySCF's names, in any case" {
    bn_w = basis_named("6-31G")
    assert_true(all(bn_w.shells == basis_631g().shells) and all(bn_w.prims == basis_631g().prims))
    assert_near(len(basis_named("STO-3G").shells), BASIS_STO3G_NSHELL, 0.0)
    assert_true(all(basis_named("6-31g*").prims == basis_named("631Gs").prims))
    assert_true(all(basis_named("6-31G**").shells == basis_631gss().shells))
    assert_true(all(basis_named("cc-pVDZ").shells == basis_ccpvdz().shells))
    assert_true(all(basis_named("cc_pvtz").shells == basis_ccpvtz().shells))
    assert_true(all(basis_named("def2-SVP").prims == basis_def2svp().prims))
    assert_true(all(basis_named("Def2 TZVP").prims == basis_def2tzvp().prims))
    assert_true(basis_key("6-31G**") == "631g**" and basis_key("def2_svp") == "def2svp")
    assert_true(basis_module(basis_key("6-31G*")) == "basis.pople631gs" and basis_module("6311g") == "")
}

# SPDX-License-Identifier: MIT OR Apache-2.0
# SPDX-FileCopyrightText: 2026 The Viv authors