| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| real(kind=real64), | public, | parameter | :: | ELECTRON_CHARGE | = | 1.602176634d-19 | |
| real(kind=real64), | public, | parameter | :: | BOHR_RADIUS | = | 5.29177210903d-11 | |
| real(kind=real64), | public, | parameter | :: | ANGSTROM | = | 1.00000000000d-10 | |
| real(kind=real64), | public, | parameter | :: | NANOMETER | = | 1.00000000000d-09 | |
| real(kind=real64), | public, | parameter | :: | HARTREE | = | 4.3597447222071d-18 | |
| real(kind=real64), | public, | parameter | :: | ELECTRONVOLT | = | 1.602176634d-19 | |
| real(kind=real64), | public, | parameter | :: | JOULE | = | 1.0d+00 | |
| real(kind=real64), | public, | parameter | :: | CALORIE | = | 4.184d+00 | |
| real(kind=real64), | public, | parameter | :: | STATC | = | 1.0d0/2997924580.0d0 | |
| real(kind=real64), | public, | parameter | :: | CENTIMETER | = | 1.0d-02 | |
| real(kind=real64), | public, | parameter | :: | DEBYE | = | 1.0d-10*STATC*ANGSTROM | |
| real(kind=real64), | public, | parameter | :: | BUCKINGHAM | = | DEBYE*ANGSTROM | |
| real(kind=real64), | public, | parameter | :: | CGS_OCT | = | BUCKINGHAM*ANGSTROM | |
| real(kind=real64), | public, | parameter | :: | UNITS_DIPOLE | = | ELECTRON_CHARGE*BOHR_RADIUS | |
| real(kind=real64), | public, | parameter | :: | UNITS_QUADRUPOLE | = | UNITS_DIPOLE*BOHR_RADIUS | |
| real(kind=real64), | public, | parameter | :: | UNITS_OCTOPOLE | = | UNITS_QUADRUPOLE*BOHR_RADIUS | |
| real(kind=real64), | public, | parameter | :: | K_BOLTZMANN | = | 1.380649d-23 | |
| real(kind=real64), | public, | parameter | :: | N_AVOGADRO | = | 6.02214076d+23 | |
| real(kind=real64), | public, | parameter | :: | UNITS_BOHR | = | 1.0d0 | |
| real(kind=real64), | public, | parameter | :: | UNITS_ANGSTROM | = | ANGSTROM/BOHR_RADIUS | |
| real(kind=real64), | public, | parameter | :: | UNITS_NM | = | NANOMETER/BOHR_RADIUS | |
| real(kind=real64), | public, | parameter | :: | UNITS_HARTREE | = | 1.0d0 | |
| real(kind=real64), | public, | parameter | :: | UNITS_EV | = | ELECTRONVOLT/HARTREE | |
| real(kind=real64), | public, | parameter | :: | UNITS_KCALMOL | = | (1000*CALORIE/N_AVOGADRO)/HARTREE | |
| real(kind=real64), | public, | parameter | :: | UNITS_KJMOL | = | (1000*JOULE/N_AVOGADRO)/HARTREE | |
| real(kind=real64), | public, | parameter | :: | BOHR_TO_ANGSTROM | = | UNITS_BOHR/UNITS_ANGSTROM | |
| real(kind=real64), | public, | parameter | :: | ANGSTROM_TO_BOHR | = | UNITS_ANGSTROM/UNITS_BOHR | |
| real(kind=real64), | public, | parameter | :: | AU_TO_DEBYE | = | UNITS_DIPOLE/DEBYE | |
| real(kind=real64), | public, | parameter | :: | AU_TO_BUCK | = | UNITS_QUADRUPOLE/BUCKINGHAM | |
| real(kind=real64), | public, | parameter | :: | AU_TO_OCT | = | UNITS_OCTOPOLE/CGS_OCT | |
| real(kind=real64), | public, | parameter | :: | AU2ANG | = | BOHR_TO_ANGSTROM | |
| real(kind=real64), | public, | parameter | :: | EV2HTREE | = | HARTREE/ELECTRONVOLT |