Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Wfn vs dft method #2

Open
bgpeyton opened this issue Oct 9, 2017 · 0 comments
Open

Wfn vs dft method #2

bgpeyton opened this issue Oct 9, 2017 · 0 comments

Comments

@bgpeyton
Copy link
Member

bgpeyton commented Oct 9, 2017

Module "driver" is used in process_options() to determine if the n_body options given in the input file specify a wfn method. This module no longer exists.

functional.superfunctional_list() is used to create a list of dft methods, which is then used in the above function to check for dft methods. This function does not seem to work.

. . .
# Build list of dft functional names
#dft_methods = []
#for ssuper in functional.superfunctional_list():
#    dft_methods.append(ssuper.name().lower())
## Adds HF for now as psi4 can't yet do optical rotations
#dft_methods.append('hf')
. . .
           for key in options.keys():
                # wfn method?
                if key in driver.procedures['{}'.format(func.__name__)].keys():
                    processed_options['methods'].update({key:options[key]})
                # dft method?
                elif key in dft_methods:
                    processed_options['methods'].update({key:options[key]})
. . .
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant