libMBD

At the moment the documentation consists of an automatically generated API reference and a miniature of a user guide in the following paragraph. All mathematical formulas used in the code are documented directly in the source code and rendered in Procedures. Installation instructions can be found in the Readme.

The user-facing Fortran API of libMBD is contained in the mbd module and consists of the mbd_input_t and mbd_calc_t derived types. A mbd_input_t object serves to set various options for the calculation and is used to initialize a mbd_calc_t object, which is then used to actually perform the MBD calculation.

use mbd, only: mbd_input_t, mbd_calc_t

type(mbd_input_t) :: inp
type(mbd_calc_t) :: calc
real(8) :: energy, gradients(3, 2)
integer :: code
character(200) :: origin, msg

inp%atom_types = ['Ar', 'Ar']
inp%coords = reshape([0d0, 0d0, 0d0, 0d0, 0d0, 7.5d0], [3, 2])
inp%xc = 'pbe'
call calc%init(inp)
call calc%get_exception(code, origin, msg)
if (code > 0) then
    print *, msg
    stop
end if
call calc%update_vdw_params_from_ratios([0.98d0, 0.98d0])
call calc%evaluate_vdw_method(energy)
call calc%get_gradients(gradients)
call calc%destroy()