A/S Wavefunction calcs: more
- To: mathgroup at christensen.cybernetics.net
- Subject: [mg1518] A/S Wavefunction calcs: more
- From: P.Jemmer at sussex.ac.uk (Patrick Jemmer)
- Date: Wed, 21 Jun 1995 21:24:09 -0400
- Organization: University of Sussex
HellO; since my last post, I have tackled this problem some more
myself, and have come up with the following:
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g[a__] := Module[{perms = Permutations[{a}], sigs, len},
sigs = Map[Signature, perms];
len = Length[sigs];
Sum[sigs[[j]]*f[Apply[Sequence, perms[[j]]]], {j, len}]];
aswf:=g[q1,q2,q3];
b[i_,j_]:=1-e*2*a[i,j];
bb:=b[q1,q2]*b[q1,q3]*b[q2,q3];
ex:=((Series[bb//Expand,{e,0,10}]//Normal)/. e->1);
ovlp:=f[q1,q2,q3]*ex*aswf//Expand;
ovlpbs:=ovlp/. f[w_,x_,y_]->c1[w]*c2[x]*v3[y];
sbs1:={Integrate[c1[b_]*c1[b_],b_]->1,\
Integrate[c2[b_]*c2[b_],b_]->1,\
Integrate[v3[b_]*v3[b_],b_]->1,\
Integrate[v4[b_]*v4[b_],b_]->1,\
Integrate[c1[b_]*v3[b_],b_]->0,\
Integrate[c2[b_]*v3[b_],b_]->0,\
Integrate[c1[b_]*c2[b_],b_]->0,\
Integrate[c1[b_]*v4[b_],b_]->0,\
Integrate[c2[b_]*v4[b_],b_]->0,\
Integrate[v3[b_]*v4[b_],b_]->0};
intfn1[q_]:=Integrate[q,q1];
intfn2[q_]:=Integrate[q,q2];
intfn3[q_]:=Integrate[q,q3];
ovllst=Table[ovlpbs[[i]],{i,1,Length[ovlpbs]}];
ovlpinta=Thread[intfn1[ovllst]]//.sbs1;
ovlpintb=Thread[intfn2[ovlpinta]]//.sbs1;
ovlpintc=Thread[intfn3[ovlpintb]]//.sbs1;
ovlpint1:=ovlpintc/.sbs1;
ovlpint2:=Sum[ovlpint1[[i]],{i,1,Length[ovlpint1]}];
kl=ovlpint2//.Integrate[a1_,b1_]->a1
Definition[kl]>>klfile
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[Q]: I would like to combibe the a[i,j] together with the
various {c1[a], c2[b],....} to give the bra-kets for example:
< c1[a] c2[b] | a[a,b] | c2[a] c1[b] >
in some kind of notation (symbolic only). I seem to
get stuck because some terms get represented by
Power[c1[c],2], for example.
Thanks!
Patrick.