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qmplugin.h File Reference

#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_tinit_qmdata ()
qm_wavefunction_tadd_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)


Define Documentation

#define CI_ALDET   2
 

Definition at line 66 of file qmplugin.h.

Referenced by get_contrl, and get_contrl_firefly.

#define CI_CIS   1
 

Definition at line 65 of file qmplugin.h.

Referenced by get_contrl, get_contrl_firefly, and get_traj_frame.

#define CI_FSOCI   5
 

Definition at line 69 of file qmplugin.h.

Referenced by get_contrl, and get_contrl_firefly.

#define CI_GENCI   6
 

Definition at line 70 of file qmplugin.h.

Referenced by get_contrl, and get_contrl_firefly.

#define CI_GUGA   4
 

Definition at line 68 of file qmplugin.h.

Referenced by get_contrl, get_contrl_firefly, and get_traj_frame.

#define CI_NONE   0
 

Definition at line 64 of file qmplugin.h.

Referenced by get_contrl, and get_contrl_firefly.

#define CI_ORMAS   3
 

Definition at line 67 of file qmplugin.h.

Referenced by get_contrl, and get_contrl_firefly.

#define CI_UNKNOWN   -1
 

Definition at line 63 of file qmplugin.h.

Referenced by get_contrl, and get_contrl_firefly.

#define D_SHELL   2
 

Definition at line 49 of file qmplugin.h.

#define DEGTORAD      (a*VMD_PI/180.0)
 

Definition at line 571 of file qmplugin.h.

Referenced by rot.

#define F_SHELL   3
 

Definition at line 50 of file qmplugin.h.

#define FALSE   0
 

Definition at line 33 of file qmplugin.h.

Referenced by init_qmdata, and symmetry_expand.

#define G_SHELL   4
 

Definition at line 51 of file qmplugin.h.

#define H_SHELL   5
 

Definition at line 52 of file qmplugin.h.

#define I_SHELL   6
 

Definition at line 53 of file qmplugin.h.

#define NONE   0
 

Definition at line 36 of file qmplugin.h.

Referenced by init_qmdata.

#define P_SHELL   1
 

Definition at line 48 of file qmplugin.h.

#define RADTODEG      (a*180.0/VMD_PI)
 

Definition at line 572 of file qmplugin.h.

#define S_SHELL   0
 

Definition at line 47 of file qmplugin.h.

#define SP_P_SHELL   -1
 

Definition at line 46 of file qmplugin.h.

#define SP_S_SHELL   -2
 

Definition at line 45 of file qmplugin.h.

#define SP_SHELL   -10
 

Definition at line 41 of file qmplugin.h.

Referenced by shelltype_int.

#define SPD_D_SHELL   -5
 

Definition at line 42 of file qmplugin.h.

#define SPD_P_SHELL   -4
 

Definition at line 43 of file qmplugin.h.

#define SPD_S_SHELL   -3
 

Definition at line 44 of file qmplugin.h.

#define SPD_SHELL   -11
 

Definition at line 40 of file qmplugin.h.

#define SPIN_ALPHA   0
 

Definition at line 55 of file qmplugin.h.

#define SPIN_BETA   1
 

Definition at line 56 of file qmplugin.h.

#define TRUE   1
 

Definition at line 34 of file qmplugin.h.

Referenced by symmetry_expand.

#define UNK_SHELL   -666
 

Definition at line 39 of file qmplugin.h.

#define VMD_PI   3.14159265358979323846
 

Definition at line 570 of file qmplugin.h.


Function Documentation

qm_wavefunction_t* add_wavefunction qm_timestep_t   ts [static]
 

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.

void angular_momentum_expon int *    ang_mom_expon,
char *    ang_mom_str
[static]
 

Definition at line 540 of file qmplugin.h.

Referenced by get_basis, and read_coeff_block.

void del_wavefunction qm_timestep_t   ts [static]
 

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.

void eatline FILE *    fd,
int    n
[static]
 

Definition at line 835 of file qmplugin.h.

void eatwhitelines FILE *    fd [static]
 

Definition at line 846 of file qmplugin.h.

References trimright.

Referenced by get_wavefunction, and open_molden_read.

int fpexpftoc char *    ftocstr [static]
 

Definition at line 1028 of file qmplugin.h.

Referenced by get_basis.

int goto_keyline FILE *    file,
...   
[static]
 

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.

int have_keyline FILE *    file,
const char *    keystring1,
const char *    keystring2
[static]
 

Definition at line 1006 of file qmplugin.h.

References pass_keyline.

Referenced by analyze_traj.

void identity float    mat[16] [static]
 

Definition at line 575 of file qmplugin.h.

Referenced by rot, scale, and symmetry_expand.

qmdata_t* init_qmdata   [static]
 

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, and open_orca_read.

int iswhiteline char *    s [static]
 

Definition at line 895 of file qmplugin.h.

References trimleft.

Referenced by open_molden_read.

void mirror char    axis,
float    m[16]
[static]
 

Definition at line 660 of file qmplugin.h.

References rot, and scale.

Referenced by symmetry_expand.

void multmatrix const float *    m1,
float    m2[16]
[static]
 

Definition at line 598 of file qmplugin.h.

Referenced by rot, and scale.

void multpoint3d const float *    mat,
const float    opoint[3],
float    npoint[3]
[static]
 

Definition at line 667 of file qmplugin.h.

Referenced by symmetry_expand.

float norm const float *    vect [static]
 

Definition at line 690 of file qmplugin.h.

Referenced by symmetry_expand.

int pass_keyline FILE *    file,
const char *    keystring,
const char *    keystring2
[static]
 

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.

void print_matrix4 const float    mat[16] [static]
 

Definition at line 585 of file qmplugin.h.

void qm_vec_sub float *    a,
const float *    b,
const float *    c
[static]
 

Definition at line 682 of file qmplugin.h.

Referenced by symmetry_expand.

void replace_wavefunction qm_timestep_t   ts,
int    n
[static]
 

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.

void rot float    a,
char    axis,
float    mat[16]
[static]
 

Definition at line 617 of file qmplugin.h.

References DEGTORAD, identity, and multmatrix.

Referenced by mirror, and symmetry_expand.

void scale float    s,
float    m[16]
[static]
 

Definition at line 649 of file qmplugin.h.

References identity, and multmatrix.

Referenced by mirror, and symmetry_expand.

char * strtoupper char *    s [static]
 

Definition at line 901 of file qmplugin.h.

Referenced by count_orbitals, and open_molden_read.

int symmetry_expand qm_atom_t **    atoms,
int    numunique,
int    natoms,
char *    pg,
int    naxis
[static]
 

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.

void thisline FILE *    file [static]
 

Definition at line 1077 of file qmplugin.h.

char * trimleft char *    [static]
 

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.

char * trimright char *    [static]
 

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.

void whereami FILE *    file [static]
 

Definition at line 1097 of file qmplugin.h.

References trimleft.


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