#include <stdio.h>
#include <stdarg.h>
#include <math.h>
#include "molfile_plugin.h"
Go to the source code of this file.
Compounds | |
struct | basis_atom_t |
struct | prim_t |
struct | qm_atom_t |
struct | qm_timestep_t |
struct | qm_wavefunction_t |
struct | qmdata_t |
struct | shell_t |
Defines | |
#define | FALSE 0 |
#define | TRUE 1 |
#define | NONE 0 |
#define | UNK_SHELL -666 |
#define | SPD_SHELL -11 |
#define | SP_SHELL -10 |
#define | SPD_D_SHELL -5 |
#define | SPD_P_SHELL -4 |
#define | SPD_S_SHELL -3 |
#define | SP_S_SHELL -2 |
#define | SP_P_SHELL -1 |
#define | S_SHELL 0 |
#define | P_SHELL 1 |
#define | D_SHELL 2 |
#define | F_SHELL 3 |
#define | G_SHELL 4 |
#define | H_SHELL 5 |
#define | I_SHELL 6 |
#define | SPIN_ALPHA 0 |
#define | SPIN_BETA 1 |
#define | CI_UNKNOWN -1 |
#define | CI_NONE 0 |
#define | CI_CIS 1 |
#define | CI_ALDET 2 |
#define | CI_ORMAS 3 |
#define | CI_GUGA 4 |
#define | CI_FSOCI 5 |
#define | CI_GENCI 6 |
#define | VMD_PI 3.14159265358979323846 |
#define | DEGTORAD(a) (a*VMD_PI/180.0) |
#define | RADTODEG(a) (a*180.0/VMD_PI) |
Functions | |
int | symmetry_expand (qm_atom_t **atoms, int numunique, int natoms, char *pg, int naxis) |
void | eatline (FILE *fd, int n) |
void | eatwhitelines (FILE *fd) |
char * | trimleft (char *) |
char * | trimright (char *) |
int | iswhiteline (char *s) |
char * | strtoupper (char *s) |
int | pass_keyline (FILE *file, const char *keystring, const char *keystring2) |
int | goto_keyline (FILE *file,...) |
int | have_keyline (FILE *file, const char *keystring1, const char *keystring2) |
void | thisline (FILE *file) |
void | whereami (FILE *file) |
qmdata_t * | init_qmdata () |
qm_wavefunction_t * | add_wavefunction (qm_timestep_t *ts) |
void | replace_wavefunction (qm_timestep_t *ts, int n) |
void | del_wavefunction (qm_timestep_t *ts) |
void | angular_momentum_expon (int *ang_mom_expon, char *ang_mom_str) |
void | identity (float mat[16]) |
void | print_matrix4 (const float mat[16]) |
void | multmatrix (const float *m1, float m2[16]) |
void | rot (float a, char axis, float mat[16]) |
void | scale (float s, float m[16]) |
void | mirror (char axis, float m[16]) |
void | multpoint3d (const float *mat, const float opoint[3], float npoint[3]) |
void | qm_vec_sub (float *a, const float *b, const float *c) |
float | norm (const float *vect) |
int | fpexpftoc (char *ftocstr) |
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Definition at line 66 of file qmplugin.h. Referenced by get_contrl, and get_contrl_firefly. |
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Definition at line 65 of file qmplugin.h. Referenced by get_contrl, get_contrl_firefly, and get_traj_frame. |
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Definition at line 69 of file qmplugin.h. Referenced by get_contrl, and get_contrl_firefly. |
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Definition at line 70 of file qmplugin.h. Referenced by get_contrl, and get_contrl_firefly. |
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Definition at line 68 of file qmplugin.h. Referenced by get_contrl, get_contrl_firefly, and get_traj_frame. |
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Definition at line 64 of file qmplugin.h. Referenced by get_contrl, and get_contrl_firefly. |
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Definition at line 67 of file qmplugin.h. Referenced by get_contrl, and get_contrl_firefly. |
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Definition at line 63 of file qmplugin.h. Referenced by get_contrl, and get_contrl_firefly. |
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Definition at line 49 of file qmplugin.h. |
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Definition at line 571 of file qmplugin.h. Referenced by rot. |
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Definition at line 50 of file qmplugin.h. |
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Definition at line 33 of file qmplugin.h. Referenced by init_qmdata, and symmetry_expand. |
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Definition at line 51 of file qmplugin.h. |
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Definition at line 52 of file qmplugin.h. |
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Definition at line 53 of file qmplugin.h. |
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Definition at line 36 of file qmplugin.h. Referenced by init_qmdata. |
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Definition at line 48 of file qmplugin.h. |
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Definition at line 572 of file qmplugin.h. |
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Definition at line 47 of file qmplugin.h. |
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Definition at line 46 of file qmplugin.h. |
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Definition at line 45 of file qmplugin.h. |
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Definition at line 41 of file qmplugin.h. Referenced by shelltype_int. |
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Definition at line 42 of file qmplugin.h. |
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Definition at line 43 of file qmplugin.h. |
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Definition at line 44 of file qmplugin.h. |
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Definition at line 40 of file qmplugin.h. |
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Definition at line 55 of file qmplugin.h. |
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Definition at line 56 of file qmplugin.h. |
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Definition at line 34 of file qmplugin.h. Referenced by symmetry_expand. |
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Definition at line 39 of file qmplugin.h. |
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Definition at line 570 of file qmplugin.h. |
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Definition at line 471 of file qmplugin.h. References qm_timestep_t::numwave, and qm_timestep_t::wave. Referenced by check_add_wavefunctions, count_orbitals, get_traj_frame, and read_localized_orbitals. |
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Definition at line 540 of file qmplugin.h. Referenced by get_basis, and read_coeff_block. |
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Definition at line 507 of file qmplugin.h. References qm_timestep_t::numwave, qm_wavefunction_t::orb_energies, qm_wavefunction_t::orb_occupancies, qm_timestep_t::wave, and qm_wavefunction_t::wave_coeffs. Referenced by check_add_wavefunctions, get_traj_frame, and read_localized_orbitals. |
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Definition at line 835 of file qmplugin.h. |
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Definition at line 846 of file qmplugin.h. References trimright. Referenced by get_wavefunction, and open_molden_read. |
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Definition at line 1028 of file qmplugin.h. Referenced by get_basis. |
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Definition at line 962 of file qmplugin.h. Referenced by analyze_traj, count_orbitals, get_basis, get_gradient, get_input_structure, get_job_info, get_mcscf, get_normal_modes, get_scfdata, get_symmetry, get_traj_frame, have_gamess, and have_orca. |
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Definition at line 1006 of file qmplugin.h. References pass_keyline. Referenced by analyze_traj. |
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Definition at line 575 of file qmplugin.h. Referenced by rot, scale, and symmetry_expand. |
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Definition at line 437 of file qmplugin.h. References qmdata_t::basis_string, qmdata_t::citype, qmdata_t::dfttype, FALSE, qmdata_t::have_cart_hessian, qmdata_t::have_int_hessian, qmdata_t::have_internals, qmdata_t::have_normal_modes, qmdata_t::memory, MOLFILE_QMSTATUS_UNKNOWN, NONE, qmdata_t::runtype, qmdata_t::scftype, qmdata_t::status, qmdata_t::trajectory_done, and qmdata_t::version_string. Referenced by open_gamess_read, open_molden_read, open_orca_read, and open_qcschema_read. |
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Definition at line 895 of file qmplugin.h. References trimleft. Referenced by open_molden_read. |
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Definition at line 660 of file qmplugin.h. Referenced by symmetry_expand. |
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Definition at line 598 of file qmplugin.h. |
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Definition at line 667 of file qmplugin.h. Referenced by symmetry_expand. |
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Definition at line 690 of file qmplugin.h. Referenced by symmetry_expand. |
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Definition at line 917 of file qmplugin.h. References trimleft. Referenced by analyze_traj, get_basis, get_basis_options, get_basis_stats, get_cart_hessian, get_contrl, get_contrl_firefly, get_esp_charges, get_final_gradient, get_guess_options, get_input_structure, get_int_coords, get_int_hessian, get_mcscf, get_normal_modes, get_population, get_runtitle, get_traj_frame, get_wavefunction, have_keyline, and read_localized_orbitals. |
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Definition at line 585 of file qmplugin.h. |
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Definition at line 682 of file qmplugin.h. Referenced by symmetry_expand. |
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Definition at line 490 of file qmplugin.h. References qm_timestep_t::numwave, qm_wavefunction_t::orb_energies, qm_wavefunction_t::orb_occupancies, qm_timestep_t::wave, and qm_wavefunction_t::wave_coeffs. Referenced by check_add_wavefunctions. |
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Definition at line 617 of file qmplugin.h. References DEGTORAD, identity, and multmatrix. Referenced by mirror, and symmetry_expand. |
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Definition at line 649 of file qmplugin.h. References identity, and multmatrix. Referenced by mirror, and symmetry_expand. |
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Definition at line 901 of file qmplugin.h. Referenced by count_orbitals, and open_molden_read. |
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Definition at line 711 of file qmplugin.h. References FALSE, identity, mirror, multpoint3d, norm, qm_vec_sub, rot, scale, and TRUE. Referenced by get_traj_frame. |
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Definition at line 1077 of file qmplugin.h. |
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Definition at line 864 of file qmplugin.h. Referenced by analyze_traj, get_basis, get_scfdata, get_traj_frame, get_wavefunction, iswhiteline, open_molden_read, pass_keyline, and whereami. |
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Definition at line 882 of file qmplugin.h. Referenced by eatwhitelines, get_basis, get_contrl_firefly, get_mcscf, get_symmetry, get_wavefunction, and open_molden_read. |
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Definition at line 1097 of file qmplugin.h. References trimleft. |