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Commit c00d380

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Aayush GuptaAayush Gupta
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moved the import at top
1 parent cf9b7f5 commit c00d380

1 file changed

Lines changed: 1 addition & 8 deletions

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gbasis/integrals/libcint.py

Lines changed: 1 addition & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -2,6 +2,7 @@
22
Python C-API bindings for ``libcint`` GTO integrals library.
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"""
5+
from gbasis.integrals.lib import libcint_bindings
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from contextlib import contextmanager
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@@ -1097,7 +1098,6 @@ def overlap_shellloop(self):
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Integral array.
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"""
1100-
from gbasis.integrals.lib import libcint_bindings
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out = np.zeros((self.nbfn, self.nbfn), dtype=c_double, order='F')
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libcint_bindings.overlap_integral_shellloop(
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out, self.natm, self.atm, self.nbas,
@@ -1115,7 +1115,6 @@ def kinetic_energy_shellloop(self):
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Integral array.
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"""
1118-
from gbasis.integrals.lib import libcint_bindings
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out = np.zeros((self.nbfn, self.nbfn), dtype=c_double, order='F')
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libcint_bindings.kinetic_integral_shellloop(
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out, self.natm, self.atm, self.nbas,
@@ -1133,7 +1132,6 @@ def nuclear_attraction_shellloop(self):
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Integral array.
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"""
1136-
from gbasis.integrals.lib import libcint_bindings
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out = np.zeros((self.nbfn, self.nbfn), dtype=c_double, order='F')
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libcint_bindings.nuclear_integral_shellloop(
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out, self.natm, self.atm, self.nbas,
@@ -1151,7 +1149,6 @@ def momentum_shellloop(self):
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Integral array.
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"""
1154-
from gbasis.integrals.lib import libcint_bindings
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out = np.zeros((self.nbfn, self.nbfn), dtype=c_double, order='F')
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libcint_bindings.momentum_integral_shellloop(
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out, self.natm, self.atm, self.nbas,
@@ -1169,7 +1166,6 @@ def rinv_shellloop(self):
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Integral array.
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"""
1172-
from gbasis.integrals.lib import libcint_bindings
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out = np.zeros((self.nbfn, self.nbfn), dtype=c_double, order='F')
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libcint_bindings.rinv_integral_shellloop(
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out, self.natm, self.atm, self.nbas,
@@ -1187,7 +1183,6 @@ def dipole_shellloop(self):
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Integral array.
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"""
1190-
from gbasis.integrals.lib import libcint_bindings
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out = np.zeros((self.nbfn, self.nbfn), dtype=c_double, order='F')
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libcint_bindings.dipole_integral_shellloop(
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out, self.natm, self.atm, self.nbas,
@@ -1205,7 +1200,6 @@ def quadrupole_shellloop(self):
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Integral array.
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"""
1208-
from gbasis.integrals.lib import libcint_bindings
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out = np.zeros((self.nbfn, self.nbfn), dtype=c_double, order='F')
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libcint_bindings.quadrupole_integral_shellloop(
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out, self.natm, self.atm, self.nbas,
@@ -1223,7 +1217,6 @@ def octupole_shellloop(self):
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Integral array.
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"""
1226-
from gbasis.integrals.lib import libcint_bindings
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out = np.zeros((self.nbfn, self.nbfn), dtype=c_double, order='F')
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libcint_bindings.octupole_integral_shellloop(
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out, self.natm, self.atm, self.nbas,

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