Psi4
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Files | |
file | atom_data.cc |
atom_data.cc : initialize static class members in atom_data.h | |
file | element_to_Z.h |
convert element name or symbol to atomic number | |
file | cart.cc |
cart class definition ; for xyz coordinate on an atom | |
file | cart.h |
CART class declaration for a cartesian coordinate on an atom. | |
file | combo_coordinates.cc |
Functions for class handling linear combinations of simple internal or cartesian coordinates. | |
file | combo_coordinates.h |
Class for a collection of linear combinations of simple internal or cartesian coordinates. | |
file | coordinates.h |
Header for coordinate classes (simple and combination). | |
file | cov_radii.h |
file | frag.cc |
fragment (molecule) class | |
file | frag.h |
file | frag_apply_frozen_constraints.cc |
apply constraints specified by given strings | |
file | frag_disp.cc |
displace fragment geometry only dq changes to values of coordinates | |
file | frag_natural.cc |
function in frag class to generate natural combinations. Not yet complete. | |
file | frag_print.cc |
FRAG member functions for printing and string definitions. | |
file | geom_gradients_io.cc |
functions to read and write the geometry, the gradient and the Hessian | |
file | stre.h |
STRE class declaration. | |
file | stre.h |
STRE class declaration. | |
file | interfrag_orient.cc |
function moves the geometry of fragment B so that the interfragment coordinates have the given values | |
file | IRC_data.h |
file | linear_algebra.cc |
linear algebra functions which call lapack and blas are in global namespace and preceded with opt | |
file | mem.cc |
file | mem.h |
file | molecule_fragments.cc |
functions to handle fragments | |
file | molecule_irc_step.cc |
file | molecule_linesearch_step.cc |
Generates geometries for a line-search in internal coordinates. Currently, a static line search merely displaces against the gradient in internal coordinates generating N geometries. The other two keywords control the min and the max of the largest internal coordinate displacement. | |
file | molecule_print.cc |
molecule class functions for printing and string descriptions | |
file | molecule_read_coords.cc |
read internal coordinates from file | |
file | molecule_sd_step.cc |
steepest-descent step for molecule | |
file | oofp.cc |
oofp class | |
file | opt_data.cc |
OPT_DATA associated functions that do not do i/o. | |
file | opt_data.h |
file | optking.cc |
file | print.h |
header for print functions | |
file | set_params.cc |
set optimization parameters | |
file | simple_base.h |
simple internal coordinate base class | |
file | stre.cc |
stretch class definition | |
file | stre.h |
STRE class declaration. | |
file | tors.cc |
tors class | |
file | tors.h |
TORS class declaration. | |
file | v3d.cc |
v3d functions | |
file | v3d.h |
Functions for real-space vectors of length 3. | |
Classes | |
class | opt::INTCO_EXCEPT |
Exception class for problems with internal coordinates. More... | |
class | opt::FRAG |
A group of atoms, its geometry, and its internal coordinates. More... | |
Macros | |
#define | EXTERN |
#define EXTERN |