/**
* Copy constructor for the input class
* @param lisa the input to be copied
*/
input::input(input & lisa){
initelements();
Charge = lisa.gCharge();
RotationSymm = lisa.gRotationSymm();
basisset = lisa.gbasisset();
Ncores = lisa.gNcores();
cores = new int[Ncores];
vectors = new R*[Ncores];
GaussInfo = new Gauss*[Ncores];
for (int cnt=0; cnt<Ncores; cnt++){
cores[cnt] = lisa.gcore(cnt);
vectors[cnt] = new R(*(lisa.gvector(cnt)));
GaussInfo[cnt] = new Gauss(*(lisa.gGaussInfo(cnt)));
}
}
/**
* Calculate the nuclear-nuclear potential energy of a problem
* @param problem the problem to be solved
*/
double MxElem::NuclPotEn(input & problem){
double energy = 0;
int Ncores = problem.gNcores();
for (int i=0; i<Ncores; i++){
R Ri(*(problem.gvector(i)));
int Zi = problem.gcore(i);
for (int j=i+1; j<Ncores; j++){
energy += Zi * problem.gcore(j) / sqrt(Ri.DistanceSquared(*(problem.gvector(j))));
}
}
return energy;
}
/**
* Function to find the total number of orbitals corresponding to a problem
* @param readin the problem to be solved
* @return the number of different orbitals
*/
int MxElem::CalcTotalNumberOfOrbitals(input & readin){
int counter = 0;
int Ncores = readin.gNcores();
for (int cnt=0; cnt<Ncores; cnt++){
Gauss * atom = readin.gGaussInfo(cnt);
int Ntypes = atom->gNtypes();
for (int cnt2=0; cnt2<Ntypes; cnt2++){
char type = atom->gtype(cnt2);
int L = GetLofType(type);
counter += ((L+1)*(L+2))/2;
}
}
return counter;
}
/**
* Initialise the matrix elements
* @param readin the problem to be solved
*/
void MxElem::Init(input & readin){
MxElemFiller filler(readin);
int count1, count2, count3, count4, start, start2, start3;
double OneBodyElement;
count1 = -1;
for (int i=0; i<readin.gNcores(); i++){
Gauss * first = readin.gGaussInfo(i);
for (int k=0; k<(first->gNtypes()); k++){
int L1 = GetLofType(first->gtype(k));
// loop over different [n1x,n1y,n1z] contributions with n1x+n1y+n1z=L1;
for (int n1x=L1; n1x>=0; n1x--){
for (int n1y=L1-n1x; n1y>=0; n1y--){
int n1z = L1-n1x-n1y;
count1++;
count2 = -1;
for (int j=i; j<readin.gNcores(); j++){
Gauss * second = readin.gGaussInfo(j);
start = 0;
if (i==j) start=k;
for (int l=start; l<(second->gNtypes()); l++){
int L2 = GetLofType(second->gtype(l));
// loop over different [n2x,n2y,n2z] contributions with n2x+n2y+n2z=L2;
for (int n2x=L2; n2x>=0; n2x--){
for (int n2y=L2-n2x; n2y>=0; n2y--){
int n2z = L2-n2x-n2y;
if ((i==j)&&(l==k)){
if (n2x>n1x){
n2x=n1x;
n2y=n1y;
n2z=n1z;
} else {
if (n2x==n1x){
if (n2y>n1y){
n2y=n1y;
n2z=n1z;
}
}
}
}
count2++;
//If they're centered on the same atom and n1i+n2i odd for i=x,y or z -> Overlap & KE 0.0
if ((i==j)&&((((n1x+n2x)%2)!=0)||(((n1y+n2y)%2)!=0)||(((n1z+n2z)%2)!=0))){
setSoverlap(count1,count1+count2,0.0);
setKEseparate(count1,count1+count2,0.0);
OneBodyElement = 0.0;
} else {
setSoverlap(count1,count1+count2,filler.Overlap(i,k,n1x,n1y,n1z,j,l,n2x,n2y,n2z));
OneBodyElement = filler.KE(i,k,n1x,n1y,n1z,j,l,n2x,n2y,n2z);
setKEseparate(count1,count1+count2,OneBodyElement);
}
for (int Ncore=0; Ncore<readin.gNcores(); Ncore++)
OneBodyElement += filler.ElNucl(i,k,n1x,n1y,n1z,j,l,n2x,n2y,n2z,Ncore);
setTelem(count1,count1+count2,OneBodyElement);
count3 = -1;
for (int m=i; m<readin.gNcores(); m++){
Gauss * third = readin.gGaussInfo(m);
start2 = 0;
if (i==m) start2=k;
for (int n=start2; n<(third->gNtypes()); n++){
int L3 = GetLofType(third->gtype(n));
for (int n3x=L3; n3x>=0; n3x--){
for (int n3y=L3-n3x; n3y>=0; n3y--){
int n3z = L3-n3x-n3y;
if ((i==m)&&(n==k)){
if (n3x>n1x){
n3x=n1x;
n3y=n1y;
n3z=n1z;
} else {
if (n3x==n1x){
if (n3y>n1y){
n3y=n1y;
n3z=n1z;
}
}
}
}
count3++;
count4 = -1;
for (int o=j; o<readin.gNcores(); o++){
Gauss * fourth = readin.gGaussInfo(o);
start3 = 0;
if (j==o) start3=l;
for (int p=start3; p<(fourth->gNtypes()); p++){
int L4 = GetLofType(fourth->gtype(p));
for (int n4x=L4; n4x>=0; n4x--){
for (int n4y=L4-n4x; n4y>=0; n4y--){
int n4z = L4-n4x-n4y;
if ((j==o)&&(p==l)){
if (n4x>n2x){
n4x=n2x;
n4y=n2y;
n4z=n2z;
} else {
if (n4x==n2x){
if (n4y>n2y){
n4y=n2y;
n4z=n2z;
}
}
}
}
count4++;
//alpha=(i,k,1) beta=(j,l,2) gamma=(m,n,3) delta=(o,p,4)
//(alpha beta|V|gamma delta) = (alpha gamma beta delta) in MxElemFiller!!
setVelem(count1, count1+count2, count1+count3, count1+count2+count4, filler.ElEl(i,k,n1x,n1y,n1z,m,n,n3x,n3y,n3z,j,l,n2x,n2y,n2z,o,p,n4x,n4y,n4z));
}
}
}
}
}
}
}
}
}
}
}
}
}
}
}
}
}
