Next: 13 Building patch files
Up: MOLPRO Programming Manual
Previous: 11.3.2 grid_orbital_values: evaluate orbital
The mechanism for linking a completely new piece of code into MOLPRO is as follows. In response to the USER data command, the command
subroutine leit (src/util/driver.f) simply calls the subroutine
user without arguments. The default stub in src/util/user.f
simply terminates. Thus the procedure is to create a file user.f
in a MOLPRO develop directory, containing subroutine user which
then should run the code which is being introduced.
P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Jan 10, 2000