mirror of https://gitlab.com/scemama/QCaml.git
47 lines
1019 B
OCaml
47 lines
1019 B
OCaml
(** Thresholds *)
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val epsilon : float
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(** Value below which a float is considered null. Default is \epsilon = 2.e-15 *)
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val integrals_cutoff : float
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(** Cutoff value for integrals. Default is \epsilon *)
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(** Mathematical constants *)
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val pi : float
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(** $\pi = 3.141~592~653~589~793~12$ *)
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val two_pi : float
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(** $2 \pi$ *)
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val sq_pi : float
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(** $\sqrt{\pi}$ *)
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val sq_pi_over_two : float
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(** $\sqrt{\pi} / 2$ *)
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val pi_inv : float
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(** $1 / \pi$ *)
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val two_over_sq_pi : float
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(** $2 / \sqrt{\pi}$ *)
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(** Physical constants *)
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val a0 : float
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(** Bohr's radius : $a_0 = 0.529~177~210~67(23)$ angstrom *)
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val a0_inv : float
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(** $1 / a_0$ *)
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val ha_to_ev : float
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(** Hartree to eV conversion factor : $27.211~386~02(17)$ *)
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val ev_to_ha : float
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(** eV to Hartree conversion factor : 1 / ~ha_to_ev~ *)
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