small tool to project molecular orbital coefficients from one GTO basis set into another
| Type | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|
| type(param) | :: | p | ||||
| type(atom_set), | allocatable | :: | a(:) | |||
| type(grid3d) | :: | g | ||||
| type(basis) | :: | b1 | ||||
| type(basis) | :: | b2 | ||||
| type(wf_data) | :: | f1 | ||||
| type(wf_data) | :: | f2 | ||||
| real(kind=long), | allocatable | :: | env12(:) | |||
| integer, | allocatable | :: | atm12(:,:) | |||
| integer, | allocatable | :: | bas12(:,:) | |||
| integer, | allocatable | :: | first_bf_of_shell12(:) | |||
| integer, | allocatable | :: | shellinset(:) | |||
| integer, | allocatable | :: | bfinset(:) | |||
| integer | :: | sh | ||||
| integer | :: | bf | ||||
| integer | :: | njoint | ||||
| real(kind=long), | allocatable | :: | sjoint(:,:) | |||
| real(kind=long), | allocatable | :: | s1(:,:) | |||
| real(kind=long), | allocatable | :: | m(:,:) | |||
| real(kind=long), | allocatable | :: | m2(:,:) | |||
| real(kind=long), | allocatable | :: | s2(:,:) | |||
| real(kind=long), | allocatable | :: | s21(:,:) | |||
| integer, | allocatable | :: | ind1(:) | |||
| integer, | allocatable | :: | ind2(:) | |||
| integer | :: | j |