This module provides output in the Gaussian cube file format
write_density_cube_file(P,A,B,G,F, filename)
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(param), | intent(in) | :: | p | |||
| type(atom_set), | intent(in) | :: | a(:) | |||
| type(basis), | intent(in) | :: | b | |||
| type(wf_data), | intent(in) | :: | f | |||
| character(len=*), | intent(in) | :: | filename |
output filename for the cube file |
||
| integer, | intent(in), | optional | :: | mo |
if given an mo cube file is written |
|
| real(kind=long), | intent(in), | optional | :: | d(size(f%lc,1),size(f%lc,1)) |
if given, this density matrix is used, otherwise F%D |