LIBINT
2.1.0-stable
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generally-contracted Solid-Harmonic/Cartesion Gaussian Shell More...
#include <shell.h>
Classes | |
struct | Contraction |
contracted Gaussian = angular momentum + sph/cart flag + contraction coefficients More... | |
struct | defaultable_boolean |
Public Types | |
typedef double | real_t |
Public Member Functions | |
Shell (const Shell &)=default | |
Shell (Shell &&other) | |
Shell & | operator= (const Shell &)=default |
Shell & | operator= (Shell &&other) |
Shell (std::vector< real_t > _alpha, std::vector< Contraction > _contr, std::array< real_t, 3 > _O) | |
Shell & | move (std::array< real_t, 3 > new_origin) |
size_t | cartesian_size () const |
size_t | size () const |
size_t | ncontr () const |
size_t | nprim () const |
bool | operator== (const Shell &other) const |
bool | operator!= (const Shell &other) const |
Static Public Member Functions | |
static char | am_symbol (size_t l) |
static unsigned short | am_symbol_to_l (char am_symbol) |
static bool | do_enforce_unit_normalization (defaultable_boolean flag=defaultable_boolean()) |
sets and/or reports whether the auto-renormalization to unity is set if called without arguments, returns the current value of the flag otherwise, will set the flag to flag More... | |
static const Shell & | unit () |
Public Attributes | |
std::vector< real_t > | alpha |
exponents | |
std::vector< Contraction > | contr |
contractions | |
std::array< real_t, 3 > | O |
origin | |
std::vector< real_t > | max_ln_coeff |
maximum ln of (absolute) contraction coefficient for each primitive | |
generally-contracted Solid-Harmonic/Cartesion Gaussian Shell
A simple-to-use Gaussian shell. Here's an example of how to create an s+p shell of the STO-3G basis on the oxygen atom located at the origin.
* auto s = Shell{ * {5.033151300, 1.169596100, 0.380389000}, * { * {0, false, {-0.09996723, 0.39951283, 0.70011547}}, * {1, false, {0.15591627, 0.60768372, 0.39195739}} * }, * {{0.0, 0.0, 0.0}} * }; *
Shell::renorm()
).
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inlinestatic |
sets and/or reports whether the auto-renormalization to unity is set if called without arguments, returns the current value of the flag otherwise, will set the flag to flag
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inlinestatic |