---

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_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)

---

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    )     (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    )     (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, open_orca_read, and open_qcschema_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.

---