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Patch v1.1.0 (#57)
* Changing Python class names to GTO and CGF * Adding Python versions 3.13 and 3.14 * Fixing entries * Upgrading wheels
1 parent f1b99b8 commit 5bbb632

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‎.github/workflows/build_wheels.yml‎

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@@ -46,7 +46,7 @@ jobs:
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- uses: actions/checkout@v4
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- name: Build wheels
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uses: pypa/cibuildwheel@v2.17.0
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uses: pypa/cibuildwheel@v3.2.0
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- uses: actions/upload-artifact@v4
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with:

‎conda_build_config.yaml‎

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@@ -4,12 +4,14 @@ python:
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- 3.10
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- 3.11
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- 3.12
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- 3.13
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numpy:
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- 1.22
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- 1.22
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- 1.23
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- 1.26
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- 1.26
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- 2.1
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zip_keys:
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- python
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- numpy

‎docs/user_interface.rst‎

Lines changed: 17 additions & 17 deletions
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@@ -35,13 +35,13 @@ polynomial, and :math:`N` a normalization constant such that
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GTOs are a fundamental building block of CGF (see below) and typically a user would
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not directly work with them. Nevertheless, GTO objects can be constructed as follows::
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38-
from pyqint import PyQInt, cgf, gto
38+
from pyqint import PyQInt, CGF, GTO
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coeff = 1.0 # coefficients only have meaning for GTOs within a CGF
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alpha = 0.5
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l,m,n = 0,0,0
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p = (0,0,0)
44-
G = gto(coeff, p, alpha, l, m, n)
44+
G = GTO(coeff, p, alpha, l, m, n)
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.. note::
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If you work with individual GTOs, the first parameter to construct the GTO
@@ -62,9 +62,9 @@ is esentially a linear combination of GTOs as given by
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To build a CGF, we first have to produce the CGF object and then
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add GTOs to it::
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65-
from pyqint import PyQInt, cgf
65+
from pyqint import PyQInt, CGF
6666

67-
cgf = cgf([0.0, 0.0, 0.0])
67+
cgf = CGF([0.0, 0.0, 0.0])
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cgf.add_gto(0.154329, 3.425251, 0, 0, 0)
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cgf.add_gto(0.535328, 0.623914, 0, 0, 0)
@@ -97,15 +97,15 @@ are separated by a distance of 1.4 Bohr.
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.. code-block:: python
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100-
from pyqint import PyQInt, cgf
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from pyqint import PyQInt, CGF
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import numpy as np
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from copy import deepcopy
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# construct integrator object
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integrator = PyQInt()
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# build CGF for a H atom located at the origin
108-
cgf1 = cgf([0.0, 0.0, 0.0])
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cgf1 = CGF([0.0, 0.0, 0.0])
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cgf1.add_gto(0.154329, 3.425251, 0, 0, 0)
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cgf1.add_gto(0.535328, 0.623914, 0, 0, 0)
@@ -145,15 +145,15 @@ are separated by a distance of 1.4 Bohr.
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.. code-block:: python
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from pyqint import PyQInt, cgf, gto
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from pyqint import PyQInt, CGF
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import numpy as np
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from copy import deepcopy
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# construct integrator object
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integrator = PyQInt()
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# build CGF for a H atom located at the origin
156-
cgf1 = cgf([0.0, 0.0, 0.0])
156+
cgf1 = CGF([0.0, 0.0, 0.0])
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cgf1.add_gto(0.154329, 3.425251, 0, 0, 0)
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cgf1.add_gto(0.535328, 0.623914, 0, 0, 0)
@@ -195,15 +195,15 @@ the nuclei are the same.
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.. code-block:: python
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198-
from pyqint import PyQInt, cgf, gto
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from pyqint import PyQInt, CGF
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import numpy as np
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from copy import deepcopy
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# construct integrator object
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integrator = PyQInt()
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# build CGF for a H atom located at the origin
206-
cgf1 = cgf([0.0, 0.0, 0.0])
206+
cgf1 = CGF([0.0, 0.0, 0.0])
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cgf1.add_gto(0.154329, 3.425251, 0, 0, 0)
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cgf1.add_gto(0.535328, 0.623914, 0, 0, 0)
@@ -260,15 +260,15 @@ system are calculated.
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.. code-block:: python
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from pyqint import PyQInt, cgf, gto
263+
from pyqint import PyQInt, CGF
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import numpy as np
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from copy import deepcopy
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# construct integrator object
268268
integrator = PyQInt()
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# build CGF for a H atom located at the origin
271-
cgf1 = cgf([0.0, 0.0, 0.0])
271+
cgf1 = CGF([0.0, 0.0, 0.0])
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cgf1.add_gto(0.154329, 3.425251, 0, 0, 0)
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cgf1.add_gto(0.535328, 0.623914, 0, 0, 0)
@@ -776,13 +776,13 @@ In the example code shown below, the latter is done.
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cgfs = []
778778
for n in nuclei:
779-
_cgf = cgf(n[0])
779+
cgf = CGF(n[0])
780780
781-
_cgf.add_gto(0.154329, 3.425251, 0, 0, 0)
782-
_cgf.add_gto(0.535328, 0.623914, 0, 0, 0)
783-
_cgf.add_gto(0.444635, 0.168855, 0, 0, 0)
781+
cgf.add_gto(0.154329, 3.425251, 0, 0, 0)
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cgf.add_gto(0.535328, 0.623914, 0, 0, 0)
783+
cgf.add_gto(0.444635, 0.168855, 0, 0, 0)
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785-
cgfs.append(_cgf)
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cgfs.append(cgf)
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res = HF().rhf(mol, basis=cgfs, verbose=True)
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‎meta.yaml‎

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@@ -1,6 +1,6 @@
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package:
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name: "pyqint"
3-
version: "1.0.1"
3+
version: "1.1.0"
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source:
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path: .

‎pyqint/__init__.py‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -1,7 +1,7 @@
11
from .molecule import Molecule
22
from .pyqint import PyQInt
3-
from .cgf import cgf
4-
from .gto import gto
3+
from .cgf import CGF
4+
from .gto import GTO
55
from .hf import HF
66
from .foster_boys import FosterBoys
77
from .cohp import COHP

‎pyqint/_version.py‎

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@@ -1,2 +1 @@
1-
__version__ = "1.0.1"
2-
1+
__version__ = "1.1.0"

‎pyqint/cgf.py‎

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@@ -1,8 +1,8 @@
1-
from .gto import gto
1+
from .gto import GTO
22
from .pyqint import PyCGF
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from . import spherical_harmonics as sh
44

5-
class cgf:
5+
class CGF:
66
"""
77
Contracted Gaussian Type Orbital
88
"""
@@ -46,7 +46,7 @@ def add_gto(self, c, alpha, l, m, n):
4646
"""
4747
Add Gaussian Type Orbital to Contracted Gaussian Function
4848
"""
49-
self.gtos.append(gto(c, self.p, alpha, l, m, n))
49+
self.gtos.append(GTO(c, self.p, alpha, l, m, n))
5050
self.cgf.add_gto(c, alpha, l, m, n)
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5252
def add_spherical_gto(self, c, alpha, l, m):

‎pyqint/gto.py‎

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Original file line numberDiff line numberDiff line change
@@ -1,6 +1,6 @@
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from .pyqint import PyGTO
22

3-
class gto:
3+
class GTO:
44
"""
55
Primitive Gaussian Type Orbital
66
"""
@@ -27,7 +27,7 @@ def __setstate__(self, d):
2727
self.p = d[1]
2828
self.alpha = d[2]
2929
self.l = d[3]
30-
self.m = d[3]
30+
self.m = d[4]
3131
self.n = d[5]
3232
self.gto = PyGTO(self.c, self.p, self.alpha, self.l, self.m, self.n)
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‎pyqint/molecule.py‎

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@@ -3,7 +3,7 @@
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import json
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import os
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import numpy as np
6-
from .cgf import cgf
6+
from .cgf import CGF
77
from .element import Element
88

99
class Molecule:
@@ -88,47 +88,47 @@ def build_basis(self, name):
8888
for cgf_t in cgfs_template['cgfs']:
8989
# s-orbitals
9090
if cgf_t['type'] == 'S':
91-
self.__cgfs.append(cgf(atom[1]))
91+
self.__cgfs.append(CGF(atom[1]))
9292
for gto in cgf_t['gtos']:
9393
self.__cgfs[-1].add_gto(gto['coeff'], gto['alpha'], 0, 0, 0)
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9595
# p-orbitals
9696
if cgf_t['type'] == 'P':
97-
self.__cgfs.append(cgf(atom[1]))
97+
self.__cgfs.append(CGF(atom[1]))
9898
for gto in cgf_t['gtos']:
9999
self.__cgfs[-1].add_gto(gto['coeff'], gto['alpha'], 1, 0, 0)
100100

101-
self.__cgfs.append(cgf(atom[1]))
101+
self.__cgfs.append(CGF(atom[1]))
102102
for gto in cgf_t['gtos']:
103103
self.__cgfs[-1].add_gto(gto['coeff'], gto['alpha'], 0, 1, 0)
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105-
self.__cgfs.append(cgf(atom[1]))
105+
self.__cgfs.append(CGF(atom[1]))
106106
for gto in cgf_t['gtos']:
107107
self.__cgfs[-1].add_gto(gto['coeff'], gto['alpha'], 0, 0, 1)
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109109
# d-orbitals
110110
if cgf_t['type'] == 'D':
111-
self.__cgfs.append(cgf(atom[1]))
111+
self.__cgfs.append(CGF(atom[1]))
112112
for gto in cgf_t['gtos']:
113113
self.__cgfs[-1].add_gto(gto['coeff'], gto['alpha'], 2, 0, 0)
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115-
self.__cgfs.append(cgf(atom[1]))
115+
self.__cgfs.append(CGF(atom[1]))
116116
for gto in cgf_t['gtos']:
117117
self.__cgfs[-1].add_gto(gto['coeff'], gto['alpha'], 0, 2, 0)
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119-
self.__cgfs.append(cgf(atom[1]))
119+
self.__cgfs.append(CGF(atom[1]))
120120
for gto in cgf_t['gtos']:
121121
self.__cgfs[-1].add_gto(gto['coeff'], gto['alpha'], 0, 0, 2)
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123-
self.__cgfs.append(cgf(atom[1]))
123+
self.__cgfs.append(CGF(atom[1]))
124124
for gto in cgf_t['gtos']:
125125
self.__cgfs[-1].add_gto(gto['coeff'], gto['alpha'], 1, 1, 0)
126126

127-
self.__cgfs.append(cgf(atom[1]))
127+
self.__cgfs.append(CGF(atom[1]))
128128
for gto in cgf_t['gtos']:
129129
self.__cgfs[-1].add_gto(gto['coeff'], gto['alpha'], 1, 0, 1)
130130

131-
self.__cgfs.append(cgf(atom[1]))
131+
self.__cgfs.append(CGF(atom[1]))
132132
for gto in cgf_t['gtos']:
133133
self.__cgfs[-1].add_gto(gto['coeff'], gto['alpha'], 0, 1, 1)
134134

‎tests/test_cgf.py‎

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@@ -1,6 +1,5 @@
11
import unittest
2-
from pyqint import PyQInt, Molecule, cgf
3-
from copy import deepcopy
2+
from pyqint import PyQInt, Molecule, CGF
43
import numpy as np
54
import os
65

@@ -75,7 +74,7 @@ def testSphericalHarmonicsOnSite(self):
7574
p0 = [0.0, 0.0, 0.0]
7675
for l in range(7):
7776
for m in range(-l, l+1):
78-
orb = cgf(p0)
77+
orb = CGF(p0)
7978
orb.add_spherical_gto(1.0, 1.0, l, m)
8079
basis_functions.append(orb)
8180
# build overlap matrix

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