Contains most (but not all) defined constants used throughout the code.
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | public, | parameter | :: | IOSTAT_OK | = | 0 | |
| integer, | public, | parameter | :: | IQ_DEFAULT | = | 4 | |
| integer, | public, | parameter | :: | DEFAULT_INT | = | -409 | |
| real(kind=dp), | public, | parameter | :: | CB_MINT_IMAG_THRESH | = | 1e-8_dp |
Warn user if CB cross section M integrals have imaginary components larger than this value (they should be real). The code will try to skip such values. |
| real(kind=dp), | public, | parameter | :: | HYPGEO_ABC_THRESHOLD | = | 160._dp |
Threshold for warning the user about large values of a,b,c in ₂F₁(a,b;c;z) |
| real(kind=dp), | public, | parameter | :: | ahalf | = | 0.5_dp | |
| real(kind=dp), | public, | parameter | :: | zero | = | 0._dp | |
| real(kind=dp), | public, | parameter | :: | one | = | 1._dp | |
| real(kind=dp), | public, | parameter | :: | two | = | 2._dp | |
| real(kind=dp), | public, | parameter | :: | three | = | 3._dp | |
| real(kind=dp), | public, | parameter | :: | four | = | 4._dp | |
| real(kind=dp), | public, | parameter | :: | pi | = | atan(1._dp)*4._dp |
π |
| real(kind=dp), | public, | parameter | :: | invc | = | 1._dp/137.035999177_dp |
1/c, where c is the speed of light in atomic units. This is equal to the fine structure constant α. |
| real(kind=dp), | public, | parameter | :: | macheps_dp | = | epsilon(one) | |
| real(kind=dp), | public, | parameter | :: | rho | = | 0.8_dp | |
| real(kind=dp), | public, | parameter | :: | euler_mascheroni | = | 0.57721566490153286060651209008240243104215933593992_dp |
the Euler Mascheroni constant. The difference between the harmonic series and the natural logarithm |
| real(kind=dp), | public, | parameter | :: | au2ryd | = | 2._dp |
Hartree -> Rydberg |
| real(kind=dp), | public, | parameter | :: | au2ev | = | 27.2113834e0_dp |
Hartree -> eV |
| real(kind=dp), | public, | parameter | :: | au2ang | = | 0.5291772083_dp |
Bohr -> Ångstrom |
| real(kind=dp), | public, | parameter | :: | au2cm | = | au2ang*1e-8_dp |
Bohr -> cm |
| real(kind=dp), | public, | parameter | :: | au2invcm | = | 219474.6313710e0_dp |
multiplication factor to convert atomic units of energy (hartree) to wavenumbers (inverse centimeters) |
| real(kind=dp), | public, | parameter | :: | au2sec | = | 2.4188843e-17_dp |
multiplication factor to convert atomic units of time (hbar / hartree) to seconds |
| real(kind=dp), | public, | parameter | :: | au2deb | = | 2.5417462762781615_dp |
atomic units (electric dipole) -> Debye |
| complex(kind=dp), | public, | parameter | :: | im | = | (zero, one) |
the square root of -1 |
| character(len=1), | public, | parameter | :: | CHAR_CR | = | achar(13) | |
| character(len=1), | public, | parameter | :: | DEFAULT_CHAR1 | = | "x" | |
| character(len=7), | public, | parameter | :: | UKRMOLX | = | 'ukrmol+' | |
| character(len=7), | public, | parameter | :: | MQDTR2K | = | 'mqdtr2k' | |
| character(len=7), | public, | parameter | :: | spinmult_names(5) | = | ['singlet', 'doublet', 'triplet', 'quartet', 'quintet'] |