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chimpanC.cpp
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#include<iostream>
#include<iomanip>
#include<stdlib.h>
#include<cstring>
#include<fstream>
#include<vector>
#include<sstream>
#include"Input_commands_chimpanC.h"
#include"Numbers.h"
#include"String_ops.h"
using namespace std;
void line_fill(int &number, string line_read);
void Quant_fill(int **Quant,int styp);
void write_basis(FILE *pFile,string name_dm2,int &nucleous,double Atom_coord[3],double Exp,int nx,int ny,int nz);
//Global variables:
int RECORD_DELIMITER_LENGTH=4,sys;
bool donofdm2=false;
bool int8alldm2=false;
int main(int argc, char *argv[])
{
cout<<"--------------------------------------------"<<endl;
cout<<"--------------------------------------------"<<endl;
cout<<"--- FCHK+DM2 INTERFACE FOR RHO2_OPS ---"<<endl;
cout<<"--------------------------------------------"<<endl;
cout<<"--------------------------------------------"<<endl;
cout<<"-- Developed by: Dr. M. Rodriguez-Mayorga --"<<endl;
cout<<"-- email: [email protected] --"<<endl;
cout<<"--------------------------------------------"<<endl;
cout<<"--------------------------------------------"<<endl;
cout<<endl;
if(argc==2)
{
bool contractSP=false,use_dm2_iiii_aa=false,large_mem=false,reduce=false,all_dm2_are_given=false,red_sym=false,method1=true,sl2rdm=false;
bool only_trace=false;
int i,j,k,l,AO,nbasis,nprimitives,nprim_shell,stype,contr_coef,spcontr_coef,iprim,iprim_tot,smap,prim_exp,natoms;
int *shelltype,*nprim_per_shell,*shell_to_atom,*Atomic_Z,nucleous,**Quant;
int pivot,element[2]={10},element_prime[2]={10};
long int ii,jj,kk,ll,new_index,Nindex,Nindex2,Nindex3,Nindex4,elementL[2]={10},element_primeL[2]={10},Ired,Jred,Kred,Lred;
long int NMOs_occ,IMOS,IMOS1,IMOS2,IMOS3,IPRIM,IPRIM1,IPRIM2,IPRIM3;
double threshold,Dijkl,Dijkl_change,trace=ZERO,MEM,MAXMEM,*contrac_coeff,*SPcontrac_coeff,*Exponents,**MO_COEF,**L,**B,**Cartes_coord;
double *C_coef_send, *SPC_coef_send,*Exponents_send,Atom_coord[3];
string aux(argv[1]);
Input_chimpanC Input_commands(aux);
string name_dm2=Input_commands.name_dm2;
string name_fchk=Input_commands.name_fchk;
threshold=Input_commands.threshold;
large_mem=Input_commands.large_mem; // Store two 2-RDMs
use_dm2_iiii_aa=Input_commands.index_iiii; // Use aa_2D^ii _ii terms
reduce=Input_commands.reduce; // Reduce p <-> r, q <-> s terms
// TODO: there is bug for Neon? Lets switch it off for sake
/*
red_sym=Input_commands.reduce_sym; // Reduce using symmetry
*/
donofdm2=Input_commands.donof; // Reading from DoNOF 2-RDM
all_dm2_are_given=Input_commands.all_dm2_are_given; // All 2-RDM elements are given
int8alldm2=Input_commands.int8alldm2; // 2-RDM elements from PSI4 code
method1=Input_commands.method1; // Use the methods based on changing only occ MOs
sl2rdm=Input_commands.sl2rdm; // Print the spin-less 2-RDM
only_trace=Input_commands.only_trace; // Compute intracule only for trace elements 2D^ij _ij
MAXMEM=Input_commands.maxmem; // Max memory in Gb available
if(MAXMEM>pow(TEN,THREE))
{
MAXMEM=MAXMEM/pow(TEN,THREE);
}
else
{
if(MEM>ONE)
{
MAXMEM=MAXMEM;
}
else
{
if(MAXMEM<ONE && MAXMEM>pow(TEN,-THREE))
{
MAXMEM=MAXMEM*pow(TEN,THREE);
}
else
{
MAXMEM=MAXMEM*pow(TEN,SIX);
}
}
}
string line;
ifstream open_fchk;
ifstream check_dm2;
open_fchk.open((name_fchk).c_str());
if(open_fchk.good())
{
cout<<endl;
cout<<"Computing the product of coefficients matrix."<<endl;
cout<<"[Coefficients for passing from MO -> Primitives (B matrix in the notes)]"<<endl;
cout<<endl;
while(getline(open_fchk,line))
{
if(line.substr(0,15)=="Number of atoms")
{
line_fill(natoms,line);
}
else if(line.substr(0,25)=="Number of basis functions")
{
line_fill(nbasis,line);
}
else if(line.substr(0,14)=="Atomic numbers")
{
Atomic_Z=new int[natoms];
for(i=0;i<natoms;i++)
{
open_fchk>>Atomic_Z[i];
}
}
else if(line.substr(0,29)=="Current cartesian coordinates")
{
Cartes_coord=new double*[natoms];
for(i=0;i<natoms;i++)
{
Cartes_coord[i]=new double[3];
}
for(i=0;i<natoms;i++)
{
for(j=0;j<3;j++)
{
open_fchk>>Cartes_coord[i][j];
}
}
}
else if(line.substr(0,11)=="Shell types")
{
line_fill(stype,line);
shelltype=new int[stype];
for(i=0;i<stype;i++)
{
open_fchk>>shelltype[i];
}
}
else if(line.substr(0,30)=="Number of primitives per shell")
{
line_fill(nprim_shell,line);
nprim_per_shell=new int[nprim_shell];
for(i=0;i<nprim_shell;i++)
{
open_fchk>>nprim_per_shell[i];
}
}
else if(line.substr(0,17)=="Shell to atom map")
{
line_fill(smap,line);
shell_to_atom=new int[smap];
for(i=0;i<smap;i++)
{
open_fchk>>shell_to_atom[i];
}
}
else if(line.substr(0,19)=="Primitive exponents")
{
line_fill(prim_exp,line);
Exponents=new double[prim_exp];
for(i=0;i<prim_exp;i++)
{
open_fchk>>Exponents[i];
}
}
else if(line.substr(0,24)=="Contraction coefficients")
{
line_fill(contr_coef,line);
contrac_coeff=new double[contr_coef];
for(i=0;i<contr_coef;i++)
{
open_fchk>>contrac_coeff[i];
}
}
else if(line.substr(0,31)=="P(S=P) Contraction coefficients")
{
line_fill(spcontr_coef,line);
contractSP=true;
SPcontrac_coeff=new double[spcontr_coef];
for(i=0;i<spcontr_coef;i++)
{
open_fchk>>SPcontrac_coeff[i];
}
}
else if(line.substr(0,21)=="Alpha MO coefficients")
{
MO_COEF=new double*[nbasis];
for(i=0;i<nbasis;i++)
{
MO_COEF[i]=new double[nbasis];
}
for(i=0;i<nbasis;i++)
{
for(j=0;j<nbasis;j++)
{
open_fchk>>MO_COEF[i][j];
}
}
}
else if(line.substr(0,20)=="Beta MO coefficients" || line.substr(0,20)=="B3TA MO coefficients")
{cout<<"Warning! 'Beta MO coefficient' found. Check only for HF calculations that UHF is not being used!"<<endl;}
else{}
}
open_fchk.close();
//Compute the size of the basis in primitives (nprimitives):
nprimitives=0;
for(i=0;i<stype;i++)
{
if((shelltype[i]==0 || shelltype[i]==1) || (shelltype[i]==2 ||shelltype[i]==3))
{
nprimitives=nprimitives+(shelltype[i]+1)*(shelltype[i]+2)*nprim_per_shell[i]/2;
}
if(shelltype[i]==-1)
{
nprimitives=nprimitives+4*nprim_per_shell[i]; // One s plus three p
}
if(shelltype[i]==-2)
{
nprimitives=nprimitives+6*nprim_per_shell[i]; // Build using the 6D
}
if(shelltype[i]==-3)
{
nprimitives=nprimitives+10*nprim_per_shell[i]; // Build using the 10F
}
if(shelltype[i]==-4)
{
nprimitives=nprimitives+15*nprim_per_shell[i]; // Build using the 15G
}
}
cout<<"The size of the basis in cartesian primitives is: "<<nprimitives<<endl;
L=new double*[nbasis];
for(i=0;i<nbasis;i++)
{
L[i]=new double[nprimitives];
}
for(i=0;i<nbasis;i++)
{
for(j=0;j<nprimitives;j++)
{
L[i][j]=ZERO;
}
}
//Create basis file
FILE *pFile;
pFile=fopen((name_dm2.substr(0,name_dm2.length()-4)+".basis").c_str(),"w");
fputs("# Z \t\t X_A \t\t Y_A \t\t Z_A \t\t Exp \t\t Quant(nx,ny,nz)\n",pFile);
for(i=0;i<stype;i++)
{
nucleous=Atomic_Z[shell_to_atom[i]-1];
Atom_coord[0]=Cartes_coord[shell_to_atom[i]-1][0];
Atom_coord[1]=Cartes_coord[shell_to_atom[i]-1][1];
Atom_coord[2]=Cartes_coord[shell_to_atom[i]-1][2];
iprim=nprim_per_shell[i];
iprim_tot=0;
for(j=0;j<i;j++)
{iprim_tot=iprim_tot+nprim_per_shell[j];}
Exponents_send=new double[iprim];
k=0;
for(j=iprim_tot;j<iprim+iprim_tot;j++)
{
Exponents_send[k]=Exponents[j];
k++;
}
Quant=new int*[(abs(shelltype[i])+2)*(abs(shelltype[i])+1)/2];
for(j=0;j<(abs(shelltype[i])+2)*(abs(shelltype[i])+1)/2;j++)
{
Quant[j]=new int[3];
}
Quant_fill(Quant,abs(shelltype[i]));
if((shelltype[i]==0 || shelltype[i]==1) || (shelltype[i]==2 || shelltype[i]==3) || shelltype[i]==4)
{
for(j=0;j<(shelltype[i]+2)*(shelltype[i]+1)/2;j++)
{
for(k=0;k<iprim;k++)
{
write_basis(pFile,name_dm2,nucleous,Atom_coord,Exponents_send[k],Quant[j][0],Quant[j][1],Quant[j][2]);
}
}
}
else if(shelltype[i]==-1)
{
//s Gaussian primitives
for(k=0;k<iprim;k++)
{
write_basis(pFile,name_dm2,nucleous,Atom_coord,Exponents_send[k],0,0,0);
}
//p Gaussian primitives
for(j=0;j<(abs(shelltype[i])+2)*(abs(shelltype[i])+1)/2;j++)
{
for(k=0;k<iprim;k++)
{
write_basis(pFile,name_dm2,nucleous,Atom_coord,Exponents_send[k],Quant[j][0],Quant[j][1],Quant[j][2]);
}
}
}
else if(shelltype[i]==-2 || shelltype[i]==-3 || shelltype[i]==-4)
{
for(k=0;k<iprim;k++)
{
for(j=0;j<(abs(shelltype[i])+2)*(abs(shelltype[i])+1)/2;j++)
{
write_basis(pFile,name_dm2,nucleous,Atom_coord,Exponents_send[k],Quant[j][0],Quant[j][1],Quant[j][2]);
}
}
}
else{}
for(j=0;j<(abs(shelltype[i])+2)*(abs(shelltype[i])+1)/2;j++)
{
delete[] Quant[j];Quant[j]=NULL;
}
delete[] Quant;Quant=NULL;
delete[] Exponents_send;Exponents_send=NULL;
}
fclose(pFile);
//Create L matrix
AO=0;
l=0;
for(i=0;i<stype;i++)
{
iprim=nprim_per_shell[i];
iprim_tot=0;
for(j=0;j<i;j++)
{iprim_tot=iprim_tot+nprim_per_shell[j];}
C_coef_send=new double[iprim];
if(contractSP)
{
SPC_coef_send=new double[iprim];
}
k=0;
for(j=iprim_tot;j<iprim+iprim_tot;j++)
{
C_coef_send[k]=contrac_coeff[j];
if(contractSP)
{SPC_coef_send[k]=SPcontrac_coeff[j];}
k++;
}
if((shelltype[i]==0 || shelltype[i]==1) || (shelltype[i]==2 || shelltype[i]==3) || shelltype[i]==4)
{
for(j=0;j<(shelltype[i]+2)*(shelltype[i]+1)/2;j++)
{
for(k=0;k<iprim;k++)
{
L[AO][l]=C_coef_send[k];
l++;
}
AO++;
}
}
if(shelltype[i]==-1)
{
//The s orbital
for(k=0;k<iprim;k++)
{
L[AO][l]=C_coef_send[k];
l++;
}
AO++;
//The p orbitals
for(j=0;j<3;j++)
{
for(k=0;k<iprim;k++)
{
L[AO][l]=SPC_coef_send[k];
l++;
}
AO++;
}
}
//See H. Bernhard Schlegel and Michael J. Frisch
//"Transformation Between Cartesian and Pure Spherical Harmonic Gaussians"
//Int. J. Quant. Chem., 54, 83-87 (1995).
if(shelltype[i]==-2)
{
for(k=0;k<iprim;k++)
{
//(2,0)
L[AO][l]=-HALF*C_coef_send[k];L[AO][l+1]=-HALF*C_coef_send[k];L[AO][l+2]=C_coef_send[k];
//2^(-1/2){(2,1)+(2,-1)}
L[AO+1][l+4]=C_coef_send[k];
//(-2)^(-1/2){(2,1)-(2,-1)}
L[AO+2][l+5]=C_coef_send[k];
//2^(-1/2){(2,2)+(2,-2)}
L[AO+3][l]=pow(THREE/FOUR,HALF)*C_coef_send[k];L[AO+3][l+1]=-pow(THREE/FOUR,HALF)*C_coef_send[k];
//(-2)^(-1/2){(2,2)-(2,-2)}
L[AO+4][l+3]=C_coef_send[k];
l=l+6;
}
AO=AO+5;
}
if(shelltype[i]==-3)
{
for(k=0;k<iprim;k++)
{
//(3,0)
L[AO][l+2]=C_coef_send[k];L[AO][l+4]=-(THREE/(TWO*pow(FIVE,HALF)))*C_coef_send[k];L[AO][l+5]=-(THREE/(TWO*pow(FIVE,HALF)))*C_coef_send[k];
//2^(-1/2){(3,1)+(3,-1)}
L[AO+1][l+7]=pow(SIX/FIVE,HALF)*C_coef_send[k];L[AO+1][l]=-(pow(SIX,HALF)/FOUR)*C_coef_send[k];
L[AO+1][l+6]=-(pow(SIX/FIVE,HALF)/FOUR)*C_coef_send[k];
//(-2)^(-1/2){(3,1)-(3,-1)}
L[AO+2][l+8]=pow(SIX/FIVE,HALF)*C_coef_send[k];L[AO+2][l+1]=-(pow(SIX,HALF)/FOUR)*C_coef_send[k];
L[AO+2][l+3]=-(pow(SIX/FIVE,HALF)/FOUR)*C_coef_send[k];
//2^(-1/2){(3,2)+(3,-2)}
L[AO+3][l+4]=pow(SIX/EIGHT,HALF)*C_coef_send[k];L[AO+3][l+5]=-pow(SIX/EIGHT,HALF)*C_coef_send[k];
//(-2)^(-1/2){(3,2)-(3,-2)}
L[AO+4][l+9]=C_coef_send[k];
//2^(-1/2){(3,3)+(3,-3)}
L[AO+5][l]=(pow(TEN,HALF)/FOUR)*C_coef_send[k];L[AO+5][l+6]=-(THREE/(TWO*pow(TWO,HALF)))*C_coef_send[k];
//(-2)^(-1/2){(3,3)-(3,-3)}
L[AO+6][l+1]=-(pow(TEN,HALF)/FOUR)*C_coef_send[k];L[AO+6][l+3]=(THREE/(TWO*pow(TWO,HALF)))*C_coef_send[k];
l=l+10;
}
AO=AO+7;
}
if(shelltype[i]==-4)
{
for(k=0;k<iprim;k++)
{
//(4,0)
L[AO][l+2]=C_coef_send[k];
L[AO][l]=(THREE/EIGHT)*C_coef_send[k];
L[AO][l+1]=(THREE/EIGHT)*C_coef_send[k];
L[AO][l+10]=-(THREE*pow(THREE,HALF)/pow(SEVEN*FIVE,HALF))*C_coef_send[k];
L[AO][l+11]=-(THREE*pow(THREE,HALF)/pow(SEVEN*FIVE,HALF))*C_coef_send[k];
L[AO][l+9]=(THREE*pow(THREE,HALF)/pow(SEVEN*FIVE,HALF))*HALF*HALF*C_coef_send[k];
//2^(-1/2){(4,1)+(4,-1)}
L[AO+1][l+7]=pow(TEN/SEVEN,HALF)*C_coef_send[k];
L[AO+1][l+4]=-(THREE*pow(TEN/SEVEN,HALF)/FOUR)*C_coef_send[k];
L[AO+1][l+13]=-(THREE*pow(TWO/SEVEN,HALF)/FOUR)*C_coef_send[k];
//(-2)^(-1/2){(4,1)-(4,-1)}
L[AO+2][l+8]=pow(TEN/SEVEN,HALF)*C_coef_send[k];
L[AO+2][l+6]=-(THREE*pow(TEN/SEVEN,HALF)/FOUR)*C_coef_send[k];
L[AO+2][l+12]=-(THREE*pow(TWO/SEVEN,HALF)/FOUR)*C_coef_send[k];
//2^(-1/2){(4,2)+(4,-2)}
L[AO+3][l+10]=(THREE*pow(THREE/SEVEN,HALF)/TWO)*C_coef_send[k];
L[AO+3][l+11]=-(THREE*pow(THREE/SEVEN,HALF)/TWO)*C_coef_send[k];
L[AO+3][l]=-HALF*HALF*pow(FIVE,HALF)*C_coef_send[k];
L[AO+3][l+1]=HALF*HALF*pow(FIVE,HALF)*C_coef_send[k];
//(-2)^(-1/2){(4,2)-(4,-2)}
L[AO+4][l+14]=(THREE/pow(SEVEN,HALF))*C_coef_send[k];
L[AO+4][l+3]=-HALF*pow(FIVE/SEVEN,HALF)*C_coef_send[k];
L[AO+4][l+5]=-HALF*pow(FIVE/SEVEN,HALF)*C_coef_send[k];
//2^(-1/2){(4,3)+(4,-3)}
L[AO+5][l+4]=(pow(TEN,HALF)/FOUR)*C_coef_send[k];
L[AO+5][l+13]=-THREE*(pow(TWO,HALF)/FOUR)*C_coef_send[k];
//(-2)^(-1/2){(4,3)-(4,-3)}
L[AO+6][l+6]=(-pow(TEN,HALF)/FOUR)*C_coef_send[k];
L[AO+6][l+12]=THREE*(pow(TWO,HALF)/FOUR)*C_coef_send[k];
//2^(-1/2){(4,4)+(4,-4)}
L[AO+7][l]=(pow(SEVEN*FIVE,HALF)/EIGHT)*C_coef_send[k];
L[AO+7][l+1]=(pow(SEVEN*FIVE,HALF)/EIGHT)*C_coef_send[k];
L[AO+7][l+9]=-(THREE*pow(THREE,HALF)/FOUR)*C_coef_send[k];
//(-2)^(-1/2){(4,4)-(4,-4)}
L[AO+8][l+3]=pow(FIVE/FOUR,HALF)*C_coef_send[k];
L[AO+8][l+5]=-pow(FIVE/FOUR,HALF)*C_coef_send[k];
l=l+15;
}
AO=AO+9;
}
delete[] C_coef_send;
C_coef_send=NULL;
if(contractSP)
{delete[] SPC_coef_send;SPC_coef_send=NULL;}
}
B=new double*[nbasis];
for(i=0;i<nbasis;i++)
{
B[i]=new double[nprimitives];
}
for(i=0;i<nbasis;i++)
{
for(j=0;j<nprimitives;j++)
{
B[i][j]=ZERO;
}
}
//B = MO_COEF x L
for(i=0;i<nbasis;i++)
{
for(j=0;j<nprimitives;j++)
{
for(k=0;k<nbasis;k++)
{
B[i][j]=B[i][j]+MO_COEF[i][k]*L[k][j];
}
}
}
for(i=0;i<nbasis;i++)
{
delete[] L[i];L[i]=NULL;
}
delete[] L; L=NULL;
for(i=0;i<natoms;i++)
{
delete[] Cartes_coord[i];Cartes_coord[i]=NULL;
}
delete[] Cartes_coord;Cartes_coord=NULL;
delete[] Atomic_Z;Atomic_Z=NULL;
delete[] shelltype;shelltype=NULL;
delete[] nprim_per_shell;nprim_per_shell=NULL;
delete[] shell_to_atom;shell_to_atom=NULL;
delete[] contrac_coeff; contrac_coeff=NULL;
delete[] Exponents;Exponents=NULL;
if(contractSP)
{
delete[] SPcontrac_coeff;SPcontrac_coeff=NULL;
}
for(i=0;i<nbasis;i++)
{
delete[] MO_COEF[i]; MO_COEF[i]=NULL;
}
delete[] MO_COEF; MO_COEF=NULL;
check_dm2.open((name_dm2).c_str());
if(check_dm2.good())
{
check_dm2.close();
cout<<endl;
if(method1)
{
NMOs_occ=-10;
ifstream input_data(name_dm2.c_str(),ios::binary);
if(!donofdm2 && !int8alldm2)
{
while(element[0]!=0 || element[1]!=0 || element_prime[0]!=0 || element_prime[1]!=0)
{
input_data.seekg(RECORD_DELIMITER_LENGTH, ios::cur);
input_data.read((char*) &element[0], sizeof(element[0]));
input_data.read((char*) &element[1], sizeof(element[1]));
input_data.read((char*) &element_prime[0], sizeof(element_prime[0]));
input_data.read((char*) &element_prime[1], sizeof(element_prime[1]));
input_data.read((char*) &Dijkl, sizeof(Dijkl));
input_data.seekg(RECORD_DELIMITER_LENGTH, ios::cur);
if(element[0]>NMOs_occ){NMOs_occ=element[0];}
if(element[1]>NMOs_occ){NMOs_occ=element[1];}
if(element_prime[0]>NMOs_occ){NMOs_occ=element_prime[0];}
if(element_prime[1]>NMOs_occ){NMOs_occ=element_prime[1];}
}
}
else
{
while(element[0]!=0 || element[1]!=0 || element_prime[0]!=0 || element_prime[1]!=0)
{
input_data.seekg(RECORD_DELIMITER_LENGTH, ios::cur);
input_data.read((char*) &element[0], sizeof(element[0]));
input_data.read((char*) &i, sizeof(i));
input_data.read((char*) &element[1], sizeof(element[1]));
input_data.read((char*) &i, sizeof(i));
input_data.read((char*) &element_prime[0], sizeof(element_prime[0]));
input_data.read((char*) &i, sizeof(i));
input_data.read((char*) &element_prime[1], sizeof(element_prime[1]));
input_data.read((char*) &i, sizeof(i));
input_data.read((char*) &Dijkl, sizeof(Dijkl));
input_data.seekg(RECORD_DELIMITER_LENGTH, ios::cur);
if(element[0]>NMOs_occ){NMOs_occ=element[0];}
if(element[1]>NMOs_occ){NMOs_occ=element[1];}
if(element_prime[0]>NMOs_occ){NMOs_occ=element_prime[0];}
if(element_prime[1]>NMOs_occ){NMOs_occ=element_prime[1];}
}
}
cout<<"Num. of occ MO (spin-with): "<<setw(12)<<NMOs_occ<<endl;
if(NMOs_occ%2==0){Nindex=NMOs_occ/2;}
else{Nindex=(NMOs_occ+1)/2;}
cout<<"Num. of occ MO (spinless) : "<<setw(12)<<Nindex<<endl;
input_data.close();
element[0]=10;
}
else
{
Nindex=nprimitives;
}
Nindex2=Nindex*Nindex;
Nindex3=Nindex2*Nindex;
Nindex4=Nindex3*Nindex;
vector<double>Dijkl_term(Nindex4,ZERO);
cout<<"Storing of the spinless 2RDM..."<<endl;
ifstream input_data(name_dm2.c_str(),ios::binary);
if(!donofdm2 && !int8alldm2)
{
while(element[0]!=0 || element[1]!=0 || element_prime[0]!=0 || element_prime[1]!=0)
{
input_data.seekg(RECORD_DELIMITER_LENGTH, ios::cur);
input_data.read((char*) &element[0], sizeof(element[0]));
input_data.read((char*) &element[1], sizeof(element[1]));
input_data.read((char*) &element_prime[0], sizeof(element_prime[0]));
input_data.read((char*) &element_prime[1], sizeof(element_prime[1]));
input_data.read((char*) &Dijkl, sizeof(Dijkl));
input_data.seekg(RECORD_DELIMITER_LENGTH, ios::cur);
if(Dijkl!=ZERO && element[0]!=0 && element[1]!=0 && element_prime[0]!=0 && element_prime[1]!=0)
{
if(!all_dm2_are_given)
{
if(!use_dm2_iiii_aa)
{
if(element[0]%2!=element_prime[0]%2 && element[0]%2==element_prime[1]%2)
{
pivot=element_prime[0];
element_prime[0]=element_prime[1];
element_prime[1]=pivot;
Dijkl=-Dijkl;
if(only_trace && (element[0]!=element_prime[0] || element[1]!=element_prime[1])){Dijkl=ZERO;}
}
if(element[0]%2==element_prime[0]%2 && element[1]%2==element_prime[1]%2)
{
if(element[0]%2==element[1]%2)
{
if(element[0]%2==0)
{
ii=(element[0]/2)-1;
jj=(element[1]/2)-1;
kk=(element_prime[0]/2)-1;
ll=(element_prime[1]/2)-1;
}
else
{
ii=(element[0]-1)/2;
jj=(element[1]-1)/2;
kk=(element_prime[0]-1)/2;
ll=(element_prime[1]-1)/2;
}
Dijkl_term[ii+jj*Nindex+kk*Nindex2+ll*Nindex3]=Dijkl_term[ii+jj*Nindex+kk*Nindex2+ll*Nindex3]+Dijkl;
Dijkl_term[jj+ii*Nindex+kk*Nindex2+ll*Nindex3]=Dijkl_term[jj+ii*Nindex+kk*Nindex2+ll*Nindex3]-Dijkl;
Dijkl_term[jj+ii*Nindex+ll*Nindex2+kk*Nindex3]=Dijkl_term[jj+ii*Nindex+ll*Nindex2+kk*Nindex3]+Dijkl;
Dijkl_term[ii+jj*Nindex+ll*Nindex2+kk*Nindex3]=Dijkl_term[ii+jj*Nindex+ll*Nindex2+kk*Nindex3]-Dijkl;
if(ii!=kk || jj!=ll)
{
Dijkl_term[kk+ll*Nindex+ii*Nindex2+jj*Nindex3]=Dijkl_term[kk+ll*Nindex+ii*Nindex2+jj*Nindex3]+Dijkl;
Dijkl_term[ll+kk*Nindex+ii*Nindex2+jj*Nindex3]=Dijkl_term[ll+kk*Nindex+ii*Nindex2+jj*Nindex3]-Dijkl;
Dijkl_term[ll+kk*Nindex+jj*Nindex2+ii*Nindex3]=Dijkl_term[ll+kk*Nindex+jj*Nindex2+ii*Nindex3]+Dijkl;
Dijkl_term[kk+ll*Nindex+jj*Nindex2+ii*Nindex3]=Dijkl_term[kk+ll*Nindex+jj*Nindex2+ii*Nindex3]-Dijkl;
}
}
else
{
if(element[0]%2==0)
{
ii=(element[0]/2)-1;
jj=(element[1]-1)/2;
kk=(element_prime[0]/2)-1;
ll=(element_prime[1]-1)/2;
}
else
{
ii=(element[0]-1)/2;
jj=(element[1]/2)-1;
kk=(element_prime[0]-1)/2;
ll=(element_prime[1]/2)-1;
}
Dijkl_term[ii+jj*Nindex+kk*Nindex2+ll*Nindex3]=Dijkl_term[ii+jj*Nindex+kk*Nindex2+ll*Nindex3]+Dijkl;
Dijkl_term[jj+ii*Nindex+ll*Nindex2+kk*Nindex3]=Dijkl_term[jj+ii*Nindex+ll*Nindex2+kk*Nindex3]+Dijkl;
if(ii!=kk || jj!=ll)
{
Dijkl_term[kk+ll*Nindex+ii*Nindex2+jj*Nindex3]=Dijkl_term[kk+ll*Nindex+ii*Nindex2+jj*Nindex3]+Dijkl;
Dijkl_term[ll+kk*Nindex+jj*Nindex2+ii*Nindex3]=Dijkl_term[ll+kk*Nindex+jj*Nindex2+ii*Nindex3]+Dijkl;
}
}
}
}
else
{
if(element[0]%2!=element_prime[0]%2 && element[0]%2==element_prime[1]%2)
{
pivot=element_prime[0];
element_prime[0]=element_prime[1];
element_prime[1]=pivot;
Dijkl=-Dijkl;
if(only_trace && (element[0]!=element_prime[0] || element[1]!=element_prime[1])){Dijkl=ZERO;}
}
if(element[0]%2==element_prime[0]%2 && element[1]%2==element_prime[1]%2)
{
if(element[0]%2==element[1]%2)
{
if(element[0]%2==0)
{
ii=(element[0]/2)-1;
jj=(element[1]/2)-1;
kk=(element_prime[0]/2)-1;
ll=(element_prime[1]/2)-1;
}
else
{
ii=(element[0]-1)/2;
jj=(element[1]-1)/2;
kk=(element_prime[0]-1)/2;
ll=(element_prime[1]-1)/2;
}
Dijkl_term[ii+jj*Nindex+kk*Nindex2+ll*Nindex3]=Dijkl_term[ii+jj*Nindex+kk*Nindex2+ll*Nindex3]+Dijkl;
}
else
{
if(element[0]%2==0)
{
ii=(element[0]/2)-1;
jj=(element[1]-1)/2;
kk=(element_prime[0]/2)-1;
ll=(element_prime[1]-1)/2;
}
else
{
ii=(element[0]-1)/2;
jj=(element[1]/2)-1;
kk=(element_prime[0]-1)/2;
ll=(element_prime[1]/2)-1;
}
Dijkl_term[ii+jj*Nindex+kk*Nindex2+ll*Nindex3]=Dijkl_term[ii+jj*Nindex+kk*Nindex2+ll*Nindex3]+Dijkl;
}
}
}
}
else
{
if(element[0]%2==0)
{
ii=(element[0]/2)-1;
}
else
{
ii=(element[0]-1)/2;
}
if(element[1]%2==0)
{
jj=(element[1]/2)-1;
}
else
{
jj=(element[1]-1)/2;
}
if(element_prime[0]%2==0)
{
kk=(element_prime[0]/2)-1;
}
else
{
kk=(element_prime[0]-1)/2;
}
if(element_prime[1]%2==0)
{
ll=(element_prime[1])/2-1;
}
else
{
ll=(element_prime[1]-1)/2;
}
Dijkl_term[ii+jj*Nindex+kk*Nindex2+ll*Nindex3]=Dijkl_term[ii+jj*Nindex+kk*Nindex2+ll*Nindex3]+Dijkl;
}
}
}
}
else
{
element[0]=10;
while(element[0]!=0 || element[1]!=0 || element_prime[0]!=0 || element_prime[1]!=0)
{
input_data.seekg(RECORD_DELIMITER_LENGTH, ios::cur);
input_data.read((char*) &element[0], sizeof(element[0]));
input_data.read((char*) &i, sizeof(i));
input_data.read((char*) &element[1], sizeof(element[1]));
input_data.read((char*) &i, sizeof(i));
input_data.read((char*) &element_prime[0], sizeof(element_prime[0]));
input_data.read((char*) &i, sizeof(i));
input_data.read((char*) &element_prime[1], sizeof(element_prime[1]));
input_data.read((char*) &i, sizeof(i));
input_data.read((char*) &Dijkl, sizeof(Dijkl));
input_data.seekg(RECORD_DELIMITER_LENGTH, ios::cur);
if(Dijkl!=ZERO && element[0]!=0 && element[1]!=0 && element_prime[0]!=0 && element_prime[1]!=0)
{
ii=element[0]-1;
jj=element[1]-1;
kk=element_prime[0]-1;
ll=element_prime[1]-1;
Dijkl_term[ii+jj*Nindex+kk*Nindex2+ll*Nindex3]=Dijkl_term[ii+jj*Nindex+kk*Nindex2+ll*Nindex3]+TWO*Dijkl;
}
}
}
input_data.close();
///////////////////////////////////////////////////////////////////////////////
/// Print spinless DM2 //
///////////////////////////////////////////////////////////////////////////////
if(sl2rdm)
{
ofstream spilss_2rdm("sl-2RDM");
spilss_2rdm<<setprecision(10)<<fixed<<scientific;
for(ii=0;ii<Nindex;ii++)
{
for(jj=0;jj<Nindex;jj++)
{
for(kk=0;kk<Nindex;kk++)
{
for(ll=0;ll<Nindex;ll++)
{
if(abs(Dijkl_term[ii+jj*Nindex+kk*Nindex2+ll*Nindex3])>=threshold)
{
spilss_2rdm<<setw(4)<<ii+1<<setw(4)<<jj+1<<setw(4)<<kk+1<<setw(4)<<ll+1<<setw(21)<<Dijkl_term[ii+jj*Nindex+kk*Nindex2+ll*Nindex3]<<endl;
}
}
}
}
}
spilss_2rdm.close();
}
////////////////////////////////////////////////////////////////////////////////
for(ii=0;ii<Nindex;ii++)
{
for(jj=0;jj<Nindex;jj++)
{
if(abs(Dijkl_term[ii*(1+Nindex2)+jj*(Nindex+Nindex3)])>=threshold)
{
trace=trace+Dijkl_term[ii*(1+Nindex2)+jj*(Nindex+Nindex3)];
}
}
}
cout<<"Storing done!"<<endl;
cout<<endl;
cout<<"Trace of the 2RDM stored: "<<setprecision(10)<<fixed<<scientific<<trace<<endl;
cout<<endl;
cout<<"Change indexes: ^2 Dij,kl -> ^2 Dpq,rs"<<endl;
cout<<endl;
if(method1)
{
int Largest_Prim=-1;
long int Nprims1,Nprims2,Nprims3,Nprims4,Nterms_printed=0;
double Dpqrs;
double *Dijks_Prims,*Dijrs_Prims,*Diqrs_Prims,****Dpqrs_Prims;
Nprims1=nprimitives;
Nprims2=Nprims1*nprimitives;
Nprims3=Nprims2*nprimitives;
Nprims4=Nprims3*nprimitives;
MEM=EIGHT*(Nprims1+Nprims2+Nprims3)/pow(TEN,NINE);
cout<<setprecision(2)<<fixed;
if(large_mem){MEM=EIGHT*(Nprims1+Nprims2+Nprims3+(Nprims1*(Nprims1+1)*Nprims1*(Nprims1+1))/4)/pow(TEN,NINE);Largest_Prim=nprimitives;}
cout<<"Memory required ";
if(MEM>pow(TEN,THREE))
{
cout<<setw(10)<<MEM/pow(TEN,THREE)<<" Tb.";
}
else
{
if(MEM>ONE)
{
cout<<setw(10)<<MEM<<" Gb.";
}
else
{
if(MEM<ONE && MEM>pow(TEN,-THREE))
{
cout<<setw(10)<<MEM*pow(TEN,THREE)<<" Mb.";
}
else
{
cout<<setw(10)<<MEM*pow(TEN,SIX)<<" Kb.";
}
}
}
cout<<" for the index transformation."<<endl;
cout<<endl;
if(MEM>MAXMEM)
{
cout<<"Unable to proceed because MAXMEM is lower than the memory required"<<endl;
return -1;
}
ofstream output_data;
if(!large_mem)
{
output_data.open(("Conv_"+name_dm2).c_str(), ios::binary);
}
else
{
Dpqrs_Prims=new double***[Nprims1];
for(IPRIM=0;IPRIM<Nprims1;IPRIM++)
{
Dpqrs_Prims[IPRIM]=new double**[Nprims1];
for(IPRIM1=0;IPRIM1<Nprims1;IPRIM1++)
{
Dpqrs_Prims[IPRIM][IPRIM1]=new double*[IPRIM+1];
for(IPRIM2=0;IPRIM2<IPRIM+1;IPRIM2++)
{
Dpqrs_Prims[IPRIM][IPRIM1][IPRIM2]=new double[IPRIM1+1];
for(IPRIM3=0;IPRIM3<IPRIM1+1;IPRIM3++)
{
Dpqrs_Prims[IPRIM][IPRIM1][IPRIM2][IPRIM3]=ZERO;
}
}
}
}
}
Dijks_Prims=new double[Nprims1];
Dijrs_Prims=new double[Nprims2];
Diqrs_Prims=new double[Nprims3];
cout<<endl;
cout<<"Automatic reduction of the p <-> r and q <-> s terms"<<endl;
cout<<endl;
for(IMOS=0;IMOS<Nindex;IMOS++) // i
{
cout<<"Transforming MO "<<setw(5)<<IMOS+1<<"/"<<setw(5)<<Nindex<<endl;
for(IPRIM1=0;IPRIM1<Nprims3;IPRIM1++) // Initialize qrs
{
Diqrs_Prims[IPRIM1]=ZERO;
}
// Change j for fixed i
for(IMOS1=0;IMOS1<Nindex;IMOS1++) // j
{
for(IPRIM2=0;IPRIM2<Nprims2;IPRIM2++) // Initialize rs
{
Dijrs_Prims[IPRIM2]=ZERO;
}
// Change k for fixed ij
for(IMOS2=0;IMOS2<Nindex;IMOS2++) // k
{
for(IPRIM3=0;IPRIM3<Nprims1;IPRIM3++) // Initialize s
{
Dijks_Prims[IPRIM3]=ZERO;
}
// Change l for fixed ijk
for(IMOS3=0;IMOS3<Nindex;IMOS3++) // l
{
// Change l -> s for fixed ijk
for(IPRIM3=0;IPRIM3<Nprims1;IPRIM3++) // s
{
Dijks_Prims[IPRIM3]=Dijks_Prims[IPRIM3]+Dijkl_term[IMOS+IMOS1*Nindex+IMOS2*Nindex2+IMOS3*Nindex3]*B[IMOS3][IPRIM3];
}
}
for(IPRIM3=0;IPRIM3<Nprims1;IPRIM3++) // s
{
for(IPRIM2=0;IPRIM2<Nprims1;IPRIM2++) // r
{
Dijrs_Prims[IPRIM2+IPRIM3*Nprims1]=Dijrs_Prims[IPRIM2+IPRIM3*Nprims1]+Dijks_Prims[IPRIM3]*B[IMOS2][IPRIM2];
}
}
}
// Change j -> q for fixed i
for(IPRIM3=0;IPRIM3<Nprims1;IPRIM3++) // s
{
for(IPRIM2=0;IPRIM2<Nprims1;IPRIM2++) // r
{
for(IPRIM1=0;IPRIM1<Nprims1;IPRIM1++) // q
{
Diqrs_Prims[IPRIM1+IPRIM2*Nprims1+IPRIM3*Nprims2]=Diqrs_Prims[IPRIM1+IPRIM2*Nprims1+IPRIM3*Nprims2]
+Dijrs_Prims[IPRIM2+IPRIM3*Nprims1]*B[IMOS1][IPRIM1];
}
}
}
}
// TODO: Reduce symetry and permutation while we write?
// Change i -> p
for(IPRIM3=0;IPRIM3<Nprims1;IPRIM3++) // s
{
for(IPRIM2=0;IPRIM2<Nprims1;IPRIM2++) // r
{
for(IPRIM1=0;IPRIM1<Nprims1;IPRIM1++) // q
{
for(IPRIM=0;IPRIM<Nprims1;IPRIM++) // p
{
Dpqrs=Diqrs_Prims[IPRIM1+IPRIM2*Nprims1+IPRIM3*Nprims2]*B[IMOS][IPRIM];
if(abs(Dpqrs)>=threshold)
{
if(!large_mem)
{
Nterms_printed++;
element[0]=IPRIM+1;element[1]=IPRIM1+1;element_prime[0]=IPRIM2+1;element_prime[1]=IPRIM3+1;
if(element[0]>Largest_Prim){Largest_Prim=element[0];}
if(element[1]>Largest_Prim){Largest_Prim=element[1];}
if(element_prime[0]>Largest_Prim){Largest_Prim=element_prime[0];}
if(element_prime[0]>Largest_Prim){Largest_Prim=element_prime[1];}
if(element[0]<element_prime[0]){pivot=element_prime[0];element_prime[0]=element[0];element[0]=pivot;}
if(element[1]<element_prime[1]){pivot=element_prime[1];element_prime[1]=element[1];element[1]=pivot;}
output_data.seekp(RECORD_DELIMITER_LENGTH, ios::cur);
output_data.write((char*) &element[0], sizeof(element[0]));
output_data.write((char*) &element[1], sizeof(element[1]));
output_data.write((char*) &element_prime[0], sizeof(element_prime[0]));
output_data.write((char*) &element_prime[1], sizeof(element_prime[1]));
output_data.write((char*) &Dpqrs, sizeof(Dpqrs));
output_data.seekp(RECORD_DELIMITER_LENGTH, ios::cur);
}
else
{
element[0]=IPRIM;element[1]=IPRIM1;element_prime[0]=IPRIM2;element_prime[1]=IPRIM3;
if(element[0]<element_prime[0]){pivot=element_prime[0];element_prime[0]=element[0];element[0]=pivot;}
if(element[1]<element_prime[1]){pivot=element_prime[1];element_prime[1]=element[1];element[1]=pivot;}
Dpqrs_Prims[element[0]][element[1]][element_prime[0]][element_prime[1]]=
Dpqrs_Prims[element[0]][element[1]][element_prime[0]][element_prime[1]]+Dpqrs;
}
}
}
}
}
}
}
if(!large_mem)
{
Dpqrs=ZERO;
element[0]=0;element[1]=0;element_prime[0]=0;element_prime[1]=0;
output_data.seekp(RECORD_DELIMITER_LENGTH, ios::cur);
output_data.write((char*) &element[0], sizeof(element[0]));
output_data.write((char*) &element[1], sizeof(element[1]));
output_data.write((char*) &element_prime[0], sizeof(element_prime[0]));
output_data.write((char*) &element_prime[1], sizeof(element_prime[1]));
output_data.write((char*) &Dpqrs, sizeof(Dpqrs));
output_data.seekp(RECORD_DELIMITER_LENGTH, ios::cur);
output_data.close();
}
cout<<endl;
cout<<"Finished transforming the 2-RDM to the primitives basis"<<endl;