Gradient Member List

This is the complete list of members for Gradient, including all inherited members.

add_force(double *coords, double *grad)	Gradient
always_do_exact	Gradient
anames	Gradient	[private]
anumbers	Gradient	[private]
ase1	Gradient	[private]
CHARGE	Gradient	[private]
E	Gradient
energy	Gradient
energy0	Gradient
external_grad(double *coords, double *grads)	Gradient
fa	Gradient	[private]
fdE	Gradient
fk	Gradient	[private]
force_init(string ffile)	Gradient	[private]
freemem()	Gradient
fv	Gradient	[private]
gaus1	Gradient	[private]
grada	Gradient
gradcalls	Gradient
grads(double *coords, double *grad, double *Ut, int type)	Gradient
hessian(double *H)	Gradient
init(string infilename, int natoms, int *anumbers, string *anames, double *coords, int run, int rune, int ncpu, int use_knnr, int q1)	Gradient
knn_k	Gradient	[private]
knnr1	Gradient	[private]
knnr_active	Gradient
knnr_inited	Gradient	[private]
mp1	Gradient	[private]
MULT	Gradient	[private]
N3	Gradient	[private]
natoms	Gradient	[private]
nforce	Gradient	[private]
nscffail	Gradient
nstates	Gradient
orca1	Gradient	[private]
qchem1	Gradient	[private]
qchemsf1	Gradient	[private]
read_molpro_init(string *&hf_lines)	Gradient	[private]
read_molpro_settings(int &nstates, int &nclosed, int &nocc, int &nelec, string &basis)	Gradient	[private]
read_nstates()	Gradient	[private]
res_t	Gradient
runend	Gradient	[private]
runends	Gradient	[private]
runName	Gradient	[private]
runName0	Gradient	[private]
runNum	Gradient	[private]
seedType	Gradient
update_knnr()	Gradient
V0	Gradient
write_on	Gradient
write_xyz_grad(double *coords, double *grad, string filename)	Gradient
wrote_grad	Gradient
wstate	Gradient
wstate2	Gradient
wstate3	Gradient
xyz_grad	Gradient