From e6fe398ea317da5c5c54654ea00acbf595d939f7 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Sat, 24 Apr 2021 01:33:50 -0400 Subject: [PATCH] minor tweaks to work with proposed upstream psi4 --- One-Electron-Property/IR-Intensities/intensities.py | 2 +- Response-Theory/Self-Consistent-Field/vcd.py | 2 +- Tutorials/04_Density_Functional_Theory/ks_helper.py | 4 +++- 3 files changed, 5 insertions(+), 3 deletions(-) diff --git a/One-Electron-Property/IR-Intensities/intensities.py b/One-Electron-Property/IR-Intensities/intensities.py index 25626a31..43e3eebd 100644 --- a/One-Electron-Property/IR-Intensities/intensities.py +++ b/One-Electron-Property/IR-Intensities/intensities.py @@ -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 # # 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)") diff --git a/Response-Theory/Self-Consistent-Field/vcd.py b/Response-Theory/Self-Consistent-Field/vcd.py index 100e6fbf..9fd185e8 100644 --- a/Response-Theory/Self-Consistent-Field/vcd.py +++ b/Response-Theory/Self-Consistent-Field/vcd.py @@ -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 diff --git a/Tutorials/04_Density_Functional_Theory/ks_helper.py b/Tutorials/04_Density_Functional_Theory/ks_helper.py index 6c1be1f0..1111ab79 100644 --- a/Tutorials/04_Density_Functional_Theory/ks_helper.py +++ b/Tutorials/04_Density_Functional_Theory/ks_helper.py @@ -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