Computes coefficient at point (x,y,z)
cmf_coef_xyz_ex(mdb, a, alpha, x, y, z, field, field_family="PHCH")
mdb | |
---|---|
a | |
alpha | |
x | |
y | |
z | |
field | |
field_family | "PHCH" |
##---- Should be DIRECTLY executable !! ---- ##-- ==> Define data, use random, ##-- or do help(data=index) for the standard data sets. ## The function is currently defined as cmf_coef_xyz_ex <- function(mdb, a, alpha, x, y, z, field, field_family="PHCH") { atomlists <- gen_atomlists(mdb, field, field_family) nmols <- length(a) ai <- 1:nmols if (field_family == "PHCH") { cmf_coef_xyz_sv_ex_phch(mdb, a, ai, alpha, x, y, z, field, atomlists) } else if (field_family == "IND") { cmf_coef_xyz_sv_ex_ind(mdb, a, ai, alpha, x, y, z, field, atomlists) } else if (field_family == "MOPAC") { cmf_coef_xyz_sv_ex_mopac(mdb, a, ai, alpha, x, y, z, field, atomlists) } }