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minor tweaks to work with proposed upstream psi4 #112

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minor tweaks to work with proposed upstream psi4 #112

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2 changes: 1 addition & 1 deletion One-Electron-Property/IR-Intensities/intensities.py
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Expand Up @@ -105,7 +105,7 @@
# (thanks to Zack Glick!)
#
psi_na = psi4.constants.na # Avogdro's number
psi_alpha = qcel.constants.get("fine-structure constant") # finite-structure constant
psi_alpha = psi4.constants.get("fine-structure constant") # finite-structure constant
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Cool!

#
# Conversion factor for taking IR intensities from ((D/A)^2 / amu) to a.u. ((e a0 / a0)^2 / me):
conv_kmmol = psi4.constants.conversion_factor("debye^2 / (angstrom^2 * amu)", "(e^2 * bohr^2)/(bohr^2 * atomic_unit_of_mass)")
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2 changes: 1 addition & 1 deletion Response-Theory/Self-Consistent-Field/vcd.py
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Expand Up @@ -53,7 +53,7 @@
# Useful Constants
psi_c = psi4.constants.get("Natural unit of velocity") * 100 # speed of light in cm/s
psi_na = psi4.constants.na # Avogdro's number
psi_alpha = qcel.constants.get("fine-structure constant") # finite-structure constant
psi_alpha = psi4.constants.get("fine-structure constant") # finite-structure constant
psi_h = psi4.constants.h # Planck's constant in J s
psi_hbar = psi_h / (2 * np.pi) # hbar in J s

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4 changes: 3 additions & 1 deletion Tutorials/04_Density_Functional_Theory/ks_helper.py
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Expand Up @@ -5,7 +5,9 @@
import psi4

from pkg_resources import parse_version
if parse_version(psi4.__version__) >= parse_version('1.3a1'):
if parse_version(psi4.__version__) >= parse_version('1.4rc1'):
build_superfunctional = psi4.driver.procrouting.dft.build_superfunctional
elif parse_version(psi4.__version__) >= parse_version('1.3a1'):
build_superfunctional = psi4.driver.dft.build_superfunctional
else:
build_superfunctional = psi4.driver.dft_funcs.build_superfunctional
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