int main()
{
// MPI
int my_rank = 0;
#ifdef RUN_MPI
MPI_Init(NULL, NULL);
MPI_Comm_rank(MPI_COMM_WORLD, &my_rank);
#endif
string run = "O2";
clock_t begin = clock();
if (run == "CH4_potential"){
double d0 = 1.0910338084437818; // gives 1 ånsgtrøm bond length
double dexp = 1.086*d0; // experimental value
rowvec posC = {0.0, 0.0, 0.0};
rowvec posH1 = {d0, d0, d0};
rowvec posH2 = {-dexp, -dexp, dexp};
rowvec posH3 = {dexp, -dexp, -dexp};
rowvec posH4 = {-dexp, dexp, -dexp};
rowvec charges = {6.0, 1.0, 1.0, 1.0, 1.0};
int nElectrons = 10;
mat nucleiPositions = zeros<mat>(5,3);
nucleiPositions.row(0) = posC;
nucleiPositions.row(1) = posH1;
nucleiPositions.row(2) = posH2;
nucleiPositions.row(3) = posH3;
nucleiPositions.row(4) = posH4;
BasisFunctions *basisFunctions = new BasisFunctions;
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/C_631Gs.dat", 0);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_631Gs.dat", 1);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_631Gs.dat", 2);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_631Gs.dat", 3);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_631Gs.dat", 4);
System *system;
system = new System(basisFunctions, nucleiPositions, charges, nElectrons);
UHF solver(system);
double dmin = 0.8*d0;
double dmax = 4.6*d0;
double delta = 0.025*d0;
double d = dmin;
ofstream ofile;
if (my_rank == 0){
ofile.open("../../Results/CH4_potential/UHF_spin_631Gs.dat");
ofile << "Basis set: 6-31G*" << endl;
ofile << "Distance (a.u.) <S^2>" << endl;
}
while (d < dmax){
posH1 = {d, d, d};
nucleiPositions.row(1) = posH1;
system->setNucleiPositions(nucleiPositions);
solver.solve();
if (my_rank == 0){
ofile << d*sqrt(3) << " ";
ofile << solver.getSpinExpectation() << endl;
}
d += delta;
}
} else if (run == "CH4"){
double d = 1.1835680518387328;
rowvec posC = {0.0, 0.0, 0.0};
rowvec posH1 = {d, d, d};
rowvec posH2 = {-d, -d, d};
rowvec posH3 = {d, -d, -d};
rowvec posH4 = {-d, d, -d};
rowvec charges = {6.0, 1.0, 1.0, 1.0, 1.0};
int nElectrons = 9;
mat nucleiPositions = zeros<mat>(5,3);
nucleiPositions.row(0) = posC;
nucleiPositions.row(1) = posH1;
nucleiPositions.row(2) = posH2;
nucleiPositions.row(3) = posH3;
nucleiPositions.row(4) = posH4;
BasisFunctions *basisFunctions = new BasisFunctions;
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/C_631Gss.dat", 0);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_631Gss.dat", 1);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_631Gss.dat", 2);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_631Gss.dat", 3);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_631Gss.dat", 4);
System *system;
system = new System(basisFunctions, nucleiPositions, charges, nElectrons);
UHF solver(system);
solver.solve();
if (my_rank == 0){
cout << "Energy: " << setprecision(9) << solver.getEnergy() << endl;
//cout << "Orbital energies: " << solver.getFockEnergy()(0) << endl;
}
} else if (run == "CN"){
double d = 2.333811596;
rowvec posC = {-d/2, 0.0, 0.0};
rowvec posN = {d/2, 0.0, 0.0};
rowvec charges = {6.0, 7.0};
int nElectrons = 13;
mat nucleiPositions = zeros<mat>(2,3);
nucleiPositions.row(0) = posC;
nucleiPositions.row(1) = posN;
BasisFunctions* basisFunctions = new BasisFunctions;
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/C_STO3G.dat", 0);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/N_STO3G.dat", 1);
System *system;
system = new System(basisFunctions, nucleiPositions, charges, nElectrons);
UMP solver(system,3,4);
solver.solve();
if (my_rank == 0){
cout << setprecision(7) << solver.getEnergy() << endl;
}
} else if (run == "NH4"){
double d = 1.1150365517919136;
rowvec posN = {0.0, 0.0, 0.0};
rowvec posH1 = {d, d, d};
rowvec posH2 = {-d, -d, d};
rowvec posH3 = {d, -d, -d};
rowvec posH4 = {-d, d, -d};
rowvec charges = {7.0, 1.0, 1.0, 1.0, 1.0};
int nElectrons = 10;
mat nucleiPositions = zeros<mat>(5,3);
nucleiPositions.row(0) = posN;
nucleiPositions.row(1) = posH1;
nucleiPositions.row(2) = posH2;
nucleiPositions.row(3) = posH3;
nucleiPositions.row(4) = posH4;
BasisFunctions *basisFunctions = new BasisFunctions;
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/N_631++Gs.dat", 0);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_631++Gss.dat", 1);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_631++Gss.dat", 2);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_631++Gss.dat", 3);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_631++Gss.dat", 4);
System *system;
system = new System(basisFunctions, nucleiPositions, charges, nElectrons);
UMP solver(system,3,2);
solver.solve();
if (my_rank == 0){
cout << "Energy: " << setprecision(10) << solver.getEnergyHF() + solver.getEnergy2order() + solver.getEnergy3order()<< endl;
}
} else if (run == "NH3"){
rowvec posN = {0.0, 0.0, 0.0};
rowvec posH1 = {1.7718820838495062, 0.0, 0.72111225265774803};
rowvec posH2 = {-0.88594104192475265, 1.5344948971241812, 0.72111225265774803};
rowvec posH3 = {-0.88594104192475265, -1.5344948971241812, 0.72111225265774803};
rowvec charges = {7.0, 1.0, 1.0, 1.0};
int nElectrons = 10;
mat nucleiPositions = zeros<mat>(4,3);
nucleiPositions.row(0) = posN;
nucleiPositions.row(1) = posH1;
nucleiPositions.row(2) = posH2;
nucleiPositions.row(3) = posH3;
BasisFunctions *basisFunctions = new BasisFunctions;
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/N_631Gss.dat", 0);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_631Gss.dat", 1);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_631Gss.dat", 2);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_631Gss.dat", 3);
System *system;
system = new System(basisFunctions, nucleiPositions, charges, nElectrons);
RHF solver(system);
solver.solve();
if (my_rank == 0){
cout << "Energy: " << solver.getEnergy() << endl;
cout << "Orbital energies: " << solver.getFockEnergy()(0) << endl;
}
} else if (run == "CH3"){
double d = 2.0273;
double s = sin(2*M_PI/3);
double c = cos(2*M_PI/3);
rowvec posC = {0.0, 0.0, 0.0};
rowvec posH1 = {d, 0.0, 0.0};
rowvec posH2 = {c*d, s*d, 0.0};
rowvec posH3 = {c*d, -s*d, 0.0};
rowvec charges = {6.0, 1.0, 1.0, 1.0};
int nElectrons = 9;
mat nucleiPositions = zeros<mat>(4,3);
nucleiPositions.row(0) = posC;
nucleiPositions.row(1) = posH1;
nucleiPositions.row(2) = posH2;
nucleiPositions.row(3) = posH3;
BasisFunctions *basisFunctions = new BasisFunctions;
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/C_6311++G(3df,3pd).dat", 0);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_6311++G(3df,3pd).dat", 1);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_6311++G(3df,3pd).dat", 2);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_6311++G(3df,3pd).dat", 3);
System *system;
system = new System(basisFunctions, nucleiPositions, charges, nElectrons);
UHF solver(system);
cout << "Hey2" << endl;
solver.solve();
if (my_rank == 0){
cout << "Energy: " << setprecision(10) << solver.getEnergy()<< endl;
cout << "S: " << solver.getSpinExpectation() << endl;
}
} else if (run == "H2O"){
rowvec posO = {0.0, 0.0, 0.0};
rowvec posH1 = {1.809, 0.0, 0.0};
rowvec posH2 = {-0.45354874635597853, 1.7512208697588434, 0.0};
rowvec charges = {8.0, 1.0, 1.0};
int nElectrons = 10;
mat nucleiPositions = zeros<mat>(3,3);
nucleiPositions.row(0) = posO;
nucleiPositions.row(1) = posH1;
nucleiPositions.row(2) = posH2;
BasisFunctions* basisFunctions = new BasisFunctions;
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/O_631Gss.dat", 0);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_631Gss.dat", 1);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_631Gss.dat", 2);
System *system;
system = new System(basisFunctions, nucleiPositions, charges, nElectrons);
RHF solver(system);
solver.solve();
if (my_rank == 0){
cout << "Energy: " << solver.getEnergy() << endl;
cout << "Orbital energies: " << solver.getFockEnergy()(0) << endl;
}
} else if (run =="H2"){
double d = 3.779451977;
rowvec posH1 = {-d/2, 0.0, 0.0};
rowvec posH2 = {d/2, 0.0, 0.0};
rowvec charges = {1.0, 1.0};
int nElectrons = 2;
mat nucleiPositions = zeros<mat>(2,3);
nucleiPositions.row(0) = posH1;
nucleiPositions.row(1) = posH2;
BasisFunctions* basisFunctions = new BasisFunctions;
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_STO3G.dat", 0);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_STO3G.dat", 1);
System *system;
system = new System(basisFunctions, nucleiPositions, charges, nElectrons);
UHF solver(system);
solver.solve();
if (my_rank == 0){
cout << "Energy: " << solver.getEnergy() << endl;
// field<mat> C = solver.getCoeff();
// rowvec R1 = {-6.0, -3.0, -3.0};
// rowvec R2 = {6.0, 3.0, 3.0};
// double dx = 8.0/100;
// Density density(basisFunctions, R1, R2, dx, dx, dx);
// density.printMolecularOrbital(C, 1,"../../Results/H2_potential/orbitals_d2p0/orbital2_UHF.dat");
}
} else if (run == "H2_potential") {
rowvec charges = {1.0, 1.0};
int nElectrons = 2;
mat nucleiPositions = zeros<mat>(2,3);
BasisFunctions* basisFunctions = new BasisFunctions;
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_STO3G.dat", 0);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_STO3G.dat", 1);
System *system;
system = new System(basisFunctions, nucleiPositions, charges, nElectrons);
UMP solver(system, 3);
double dmin = 0.5;
double dmax = 6.0;
int nPoints = 551;
double delta = (dmax - dmin)/(nPoints-1);
double d, energy;
rowvec3 posH1, posH2;
ofstream ofile;
ofile.open("../../Results/H2_potential/UHF_631Gsstest.dat");
ofile << "Basis set: 6-31G**" << endl;
ofile << "Distance UHF UMP2 UMP3" << endl;
for (int i = 0; i < nPoints; i++){
d = dmin + i*delta;
posH1 = {-d/2, 0, 0}; posH2 = {d/2, 0, 0};
nucleiPositions.row(0) = posH1; nucleiPositions.row(1) = posH2;
system->setNucleiPositions(nucleiPositions);
solver.solve();
ofile << d << " ";
energy = solver.getEnergyHF();
ofile << setprecision(10) << energy << " ";
energy += solver.getEnergy2order();
ofile << setprecision(10) << energy << " ";
energy += solver.getEnergy3order();
ofile << setprecision(10) << energy << endl;
}
} else if (run == "HF"){
double d0 = 1.733;
rowvec posH = {-0.5*d0, 0.0, 0.0};
rowvec posF= {0.5*d0, 0.0, 0.0};
rowvec charges = {1.0, 9.0};
int nElectrons = 10;
mat nucleiPositions = zeros<mat>(2,3);
nucleiPositions.row(0) = posH;
nucleiPositions.row(1) = posF;
BasisFunctions* basisFunctions = new BasisFunctions;
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_631Gss.dat", 0);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/F_631Gss.dat", 1);
System *system;
system = new System(basisFunctions, nucleiPositions, charges, nElectrons);
RHF solver(system);
solver.solve();
if (my_rank == 0){
cout << "Energy: " << solver.getEnergy() << endl;
cout << "Orbital energies: " << solver.getFockEnergy()(0) << endl;
}
} else if (run == "HF_potential") {
double d0 = 1.889725989; // 1 ångstrøm
rowvec posH = {-0.5*d0, 0.0, 0.0};
rowvec posF= {0.5*d0, 0.0, 0.0};
rowvec charges = {1.0, 9.0};
int nElectrons = 10;
mat nucleiPositions = zeros<mat>(2,3);
nucleiPositions.row(0) = posH;
nucleiPositions.row(1) = posF;
BasisFunctions* basisFunctions = new BasisFunctions;
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_631Gss.dat", 0);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/F_631Gss.dat", 1);
System *system;
system = new System(basisFunctions, nucleiPositions, charges, nElectrons);
UHF solver(system);
double dmin = 0.7*d0;
double dmax = 3.7*d0;
double delta = 0.025*d0;
double d = dmin;
ofstream ofile;
if (my_rank == 0){
ofile.open("../../Results/FH_potential/UHF_spin_631Gss.dat");
ofile << "Basis set: 6-31G**" << endl;
ofile << "Distance (a.u.) <S^2>" << endl;
}
while (d <= dmax){
posH = {-0.5*d, 0.0, 0.0}; posF = {0.5*d, 0.0, 0.0};
nucleiPositions.row(0) = posH; nucleiPositions.row(1) = posF;
system->setNucleiPositions(nucleiPositions);
solver.solve();
if (my_rank == 0){
ofile << d << " ";
ofile << solver.getSpinExpectation() << endl;
}
d += delta;
}
delete system;
delete basisFunctions;
} else if (run =="O2") {
double d = 2.282;
rowvec posO1 = {-0.5*d, 0.0, 0.0};
rowvec posO2= {0.5*d, 0.0, 0.0};
rowvec charges = {8.0, 8.0};
int nElectronsUp = 9;
int nElectronsDown = 7;
mat nucleiPositions = zeros<mat>(2,3);
nucleiPositions.row(0) = posO1;
nucleiPositions.row(1) = posO2;
BasisFunctions* basisFunctions = new BasisFunctions;
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/O_631Gs.dat", 0);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/O_631Gs.dat", 1);
System *system;
system = new System(basisFunctions, nucleiPositions, charges, nElectronsUp, nElectronsDown);
UHF solver(system);
solver.solve();
if (my_rank == 0){
cout << "Energy: " << setprecision(9) << solver.getEnergy() << endl;
cout << "Spin-up orbital energies: " << solver.getFockEnergy()(0) << endl;
cout << "Spin-down orbital energies: " << solver.getFockEnergy()(1) << endl;
// rowvec3 R1 = {-3.0, -3.0, -3.0};
// rowvec3 R2 = -R1;
// double dx = 0.06;
// Density density(basisFunctions, R1, R2, dx, dx, dx);
// density.printMolecularOrbital(solver.getCoeff(), 0, "../../Results/O2_orbs/1_up.dat",0);
// density.printMolecularOrbital(solver.getCoeff(), 1, "../../Results/O2_orbs/2_up.dat",0);
// density.printMolecularOrbital(solver.getCoeff(), 2, "../../Results/O2_orbs/3_up.dat",0);
// density.printMolecularOrbital(solver.getCoeff(), 3, "../../Results/O2_orbs/4_up.dat",0);
// density.printMolecularOrbital(solver.getCoeff(), 4, "../../Results/O2_orbs/5_up.dat",0);
// density.printMolecularOrbital(solver.getCoeff(), 5, "../../Results/O2_orbs/6_up.dat",0);
// density.printMolecularOrbital(solver.getCoeff(), 6, "../../Results/O2_orbs/7_up.dat",0);
// density.printMolecularOrbital(solver.getCoeff(), 7, "../../Results/O2_orbs/8_up.dat",0);
// density.printMolecularOrbital(solver.getCoeff(), 8, "../../Results/O2_orbs/9_up.dat",0);
// density.printMolecularOrbital(solver.getCoeff(), 9, "../../Results/O2_orbs/10_up.dat",0);
// density.printMolecularOrbital(solver.getCoeff(), 10, "../../Results/O2_orbs/11_up.dat",0);
}
delete system;
delete basisFunctions;
} else if (run == "N2"){
double d = 2.116115162;
rowvec posN1 = {-0.5*d, 0.0, 0.0};
rowvec posN2= {0.5*d, 0.0, 0.0};
rowvec charges = {7.0, 7.0};
int nElectrons = 14;
mat nucleiPositions = zeros<mat>(2,3);
nucleiPositions.row(0) = posN1;
nucleiPositions.row(1) = posN2;
BasisFunctions* basisFunctions = new BasisFunctions;
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/N_6311Gs.dat", 0);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/N_6311Gs.dat", 1);
System *system;
system = new System(basisFunctions, nucleiPositions, charges, nElectrons);
RMP solver(system,2);
solver.solve();
if (my_rank == 0){
cout << "Energy: " << setprecision(9) << solver.getEnergyHF() + solver.getEnergy2order() + solver.getEnergy3order() << endl;
}
delete system;
delete basisFunctions;
} else if (run == "FCl") {
double d = 3.154519593;
rowvec posF = {-0.5*d, 0.0, 0.0};
rowvec posCl= {0.5*d, 0.0, 0.0};
rowvec charges = {9.0, 17.0};
int nElectrons = 26;
mat nucleiPositions = zeros<mat>(2,3);
nucleiPositions.row(0) = posF;
nucleiPositions.row(1) = posCl;
BasisFunctions* basisFunctions = new BasisFunctions;
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/F_6311Gs.dat", 0);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/Cl_6311Gs.dat", 1);
System *system;
system = new System(basisFunctions, nucleiPositions, charges, nElectrons);
RMP solver(system,2);
solver.solve();
if (my_rank == 0){
cout << "Energy: " << setprecision(9) << solver.getEnergyHF() + solver.getEnergy2order() << endl;
}
} else if (run == "H2O_Minimize"){
rowvec O = {0.0,0.0,0.0};
rowvec H1 = {1.0,0.0,0.0};
rowvec H2 = {0.0,1.0,0.0};
rowvec charges = {8.0,1.0,1.0};
int nElectrons = 10;
mat nucleiPositions = zeros<mat>(3,3);
nucleiPositions.row(0) = O;
nucleiPositions.row(1) = H1;
nucleiPositions.row(2) = H2;
BasisFunctions* basisFunctions = new BasisFunctions;
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/O_431G.dat", 0);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_431G.dat", 1);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_431G.dat", 2);
System *system = new System(basisFunctions, nucleiPositions, charges, nElectrons);
RMP *solver = new RMP(system,1);
HartreeFockFunc *func = new HartreeFockFunc(solver, system);
Minimizer *minimizer = new Minimizer(func);
minimizer->solve();
if (my_rank == 0){
cout << system->getNucleiPositions() << endl;
cout << setprecision(7) << system->getNucleiPositions()(1,0) << endl;
cout << "Energy min.: " << setprecision(14) << minimizer->getMinValue() << endl;
cout << "Energy max.: " << setprecision(14) << minimizer->getMaxValue() << endl;
}
} else {
if (my_rank == 0){
cout << "No valid run selected." << endl;
}
}
clock_t end = clock();
if (my_rank == 0){
cout << "Elapsed time: "<< (double(end - begin))/CLOCKS_PER_SEC << endl;
}
#ifdef RUN_MPI
MPI_Finalize();
#endif
return 0;
}
