PCMCavity

PCMCavity

Section Hamiltonian::PCM
Type string

Name of the file containing the geometry of the cavity hosting the solute molecule. The data must be in atomic units and the file must contain the following information sequentially: T < Number of tesserae s_x(1:T) < coordinates x of the tesserae s_y(1:T) < coordinates y of the tesserae s_z(1:T) < coordinates z of the tesserae A(1:T) < areas of the tesserae R_sph(1:T) < Radii of the spheres to which the tesserae belong normal(1:T,1:3) < Outgoing unitary vectors at the tesserae surfaces

 call parse_variable(namespace, 'PCMCavity', '', pcm%input_cavity)