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ABACUS/src/UTILS/State_Label.cc

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/**********************************************************
This software is part of J.-S. Caux's ABACUS library.
Copyright (c) J.-S. Caux.
-----------------------------------------------------------
File: src/UTILS/State_Label.cc
Purpose: universal implementation of state labels for ABACUS
***********************************************************/
#include "ABACUS.h"
using namespace std;
using namespace ABACUS;
namespace ABACUS {
// The label of a state is built as follows:
// M0[|type1:M1|type2:M2...]_nexc0[|nexc1|nexc2...]_type0Ix2old@type0Ix2new[:...][|type1Ix2old@type1Ix2new...]
// A label is always relative to another label reference state, in practice
// the seed state used in the scanning for correlations (or otherwise by default: the ground state).
// The first part of the label (before the first _ ) labels the particle content (the "base").
// The second part (between the two _ ) specifies the number of quantum numbers
// excited to a position different from the configuration of the label reference state.
// The third part gives, for each excitation, the moved quantum number, and
// (after the @) the quantum number it has been moved to.
// The second part is redundant (it could be read off the third part), but is kept since it is human-readable.
// Example:
// 300|2:23|5:4_3|2|1_-21@-43:11@-21:299@341|0@-24:4@12|5@35
// labels a state with
// 300 particles of type 0, 23 of type 2 and 4 of type 5
// 3 type 0 particles displaced (Ix2 = -21 displaced to Ix2 = -43, 11 to -21 and 299 at 341)
// 2 type 2 particles displaced (Ix2 = 0 to -24 and 4 to 12)
// 1 type 5 particle displaced (Ix2 = 5 displaced to Ix2 = 35).
string Extract_Base_Label (string label)
{
string::size_type i1 = label.find(LABELSEP);
string baselabel = label.substr(0, i1);
return(baselabel);
}
string Extract_nexc_Label (string label)
{
string::size_type i1 = label.find(LABELSEP);
string::size_type i2 = label.rfind(LABELSEP);
return(label.substr(i1+1, i2-i1-1));
}
// For compressed labels: conversions between integers and char/strings.
// This is done according to the following data (in ABACUS_Scan.h): look for ABACUScoding.
string Convert_POSINT_to_STR (int int_to_convert)
{
// Converts a positive integer into a string according to the coding defined by global constant array ABACUScoding.
if (int_to_convert < 0) ABACUSerror("Trying to convert a negative integer to a string.");
int remainder = int_to_convert;
stringstream result_strstrm;
do {
result_strstrm << ABACUScoding[remainder - ABACUScodingsize * (remainder/ABACUScodingsize)];
remainder /= ABACUScodingsize;
} while (remainder > 0);
return(result_strstrm.str());
}
int Convert_CHAR_to_POSINT (char char_to_convert)
{
// Converts a char into an int according to the coding defined by global constant array ABACUScoding.
for (int i = 0; i < ABACUScodingsize; ++i)
if (char_to_convert == ABACUScoding[i]) return(i);
cout << "char to convert: " << char_to_convert << endl;
ABACUSerror("Failed to convert char to posint: char not in ABACUScoding set.");
return(-1);
}
int Convert_STR_to_POSINT (string str_to_convert)
{
// Converts a string into a positive integer according to the coding defined by global constant array ABACUScoding.
int result = 0;
for (unsigned int i = 0; i < str_to_convert.size(); ++i) {
result = ABACUScodingsize * result + Convert_CHAR_to_POSINT(str_to_convert[str_to_convert.size() - 1 - i]);
}
return(result);
}
// For reading only the base part of a label:
State_Label_Data Read_Base_Label (string label)
{
// Converts a given label into the appropriate State_Label_Data
// Split label into base, nexc and q#exc parts:
// these are divided by the two LABELSEP characters in the label.
string::size_type i1 = label.find(LABELSEP);
string::size_type i2 = label.rfind(LABELSEP);
string baselabel = label.substr(0, i1);
string nexclabel = label.substr(i1+1, i2-i1-1);
string Ix2exclabel = label.substr(i2+1);
// Read off the base label: count the number of TYPESEP in baselabel
int nbar = 0;
for (unsigned int i = 0; i < baselabel.length(); ++i) if (baselabel[i] == TYPESEP) nbar++;
// There are now nbar + 1 base label data:
int ntypes = nbar + 1;
Vect<int> type(ntypes); // integer type labels of the types present
type[0] = 0; // always the case by convention
Vect<int> M(ntypes); // how many particles of each type
if (ntypes == 1) { // Only one type to read off
istringstream M0buffer(baselabel);
M0buffer >> M[0];
}
else { // ntypes > 1
// Read off M[0]:
string::size_type i1 = baselabel.find(TYPESEP); // M0 is always present, without type specifier
string M0 = baselabel.substr(0, i1);
istringstream M0buffer(M0);
M0buffer >> M[0];
// Read off M[1 ... ntypes - 2]
string baselabelremaining = baselabel;
for (int itype = 1; itype < ntypes - 1; ++itype) {
// Remove everything up to leftmost TYPESEP in baselabelremaining
string::size_type i1 = baselabelremaining.find(TYPESEP); // M0 is always present, without type specifier
baselabelremaining = baselabelremaining.substr(i1+1);
string::size_type i2 = baselabelremaining.find(EXCSEP);
string::size_type i3 = baselabelremaining.find(TYPESEP);
string typeread = baselabelremaining.substr(0, i2);
string Mread = baselabelremaining.substr(i2+1,i3-i2-1);
istringstream typereadbuffer (typeread);
typereadbuffer >> type[itype];
istringstream Mreadbuffer (Mread);
Mreadbuffer >> M[itype];
}
// Read off M[ntypes - 1]
{
string::size_type i1 = baselabelremaining.find(TYPESEP); // M0 is always present, without type specifier
baselabelremaining = baselabelremaining.substr(i1+1);
string::size_type i2 = baselabelremaining.find(EXCSEP);
string typeread = baselabelremaining.substr(0, i2);
string Mread = baselabelremaining.substr(i2+1);
istringstream typereadbuffer (typeread);
typereadbuffer >> type[ntypes - 1];
istringstream Mreadbuffer (Mread);
Mreadbuffer >> M[ntypes - 1];
}
} // else if ntypes > 1
// baselabel is now completely read
// Define some dud nex, Ix2old, Ix2exc:
Vect<int> nexc(ntypes); // how many excitations as compared to the OriginState
Vect<Vect<int> > Ix2old(ntypes); // which Ix2 will be excited
Vect<Vect<int> > Ix2exc(ntypes); // which Ix2 the excitation has shifted to
State_Label_Data labeldata (type, M, nexc, Ix2old, Ix2exc);
return(labeldata);
}
State_Label_Data Read_State_Label (string label, const Vect<Vect<int> >& OriginIx2)
{
// Converts a given label into the appropriate State_Label_Data
// Split label into base, nexc and q#exc parts:
// these are divided by the two LABELSEP characters in the label.
string::size_type i1 = label.find(LABELSEP);
string::size_type i2 = label.rfind(LABELSEP);
string baselabel = label.substr(0, i1);
string nexclabel = label.substr(i1+1, i2-i1-1);
string Ix2exclabel = label.substr(i2+1);
// Read off the base label: count the number of TYPESEP in baselabel
int nbar = 0;
for (unsigned int i = 0; i < baselabel.length(); ++i) if (baselabel[i] == TYPESEP) nbar++;
// There are now nbar + 1 base label data:
int ntypes = nbar + 1;
Vect<int> type(ntypes); // integer type labels of the types present
type[0] = 0; // always the case by convention
Vect<int> M(ntypes); // how many particles of each type
if (ntypes == 1) { // Only one type to read off
istringstream M0buffer(baselabel);
M0buffer >> M[0];
}
else { // ntypes > 1
// Read off M[0]:
string::size_type i1 = baselabel.find(TYPESEP); // M0 is always present, without type specifier
string M0 = baselabel.substr(0, i1);
istringstream M0buffer(M0);
M0buffer >> M[0];
// Read off M[1 ... ntypes - 2]
string baselabelremaining = baselabel;
for (int itype = 1; itype < ntypes - 1; ++itype) {
// Remove everything up to leftmost TYPESEP in baselabelremaining
string::size_type i1 = baselabelremaining.find(TYPESEP); // M0 is always present, without type specifier
baselabelremaining = baselabelremaining.substr(i1+1);
string::size_type i2 = baselabelremaining.find(EXCSEP);
string::size_type i3 = baselabelremaining.find(TYPESEP);
string typeread = baselabelremaining.substr(0, i2);
string Mread = baselabelremaining.substr(i2+1,i3-i2-1);
istringstream typereadbuffer (typeread);
typereadbuffer >> type[itype];
istringstream Mreadbuffer (Mread);
Mreadbuffer >> M[itype];
}
// Read off M[ntypes - 1]
{
string::size_type i1 = baselabelremaining.find(TYPESEP); // M0 is always present, without type specifier
baselabelremaining = baselabelremaining.substr(i1+1);
string::size_type i2 = baselabelremaining.find(EXCSEP);
string typeread = baselabelremaining.substr(0, i2);
string Mread = baselabelremaining.substr(i2+1);
istringstream typereadbuffer (typeread);
typereadbuffer >> type[ntypes - 1];
istringstream Mreadbuffer (Mread);
Mreadbuffer >> M[ntypes - 1];
}
} // else if ntypes > 1
// baselabel is now completely read
// Read off the nexc vector:
Vect<int> nexc(ntypes); // how many excitations as compared to the OriginState
if (ntypes == 1) { // Only one type to read off
istringstream exc0buffer(nexclabel);
exc0buffer >> nexc[0];
}
else { // ntypes > 1
// Read off nexc[0]:
string::size_type i1 = nexclabel.find(TYPESEP);
string nexc0 = nexclabel.substr(0, i1);
istringstream nexc0buffer(nexc0);
nexc0buffer >> nexc[0];
// Read off nexc[1 ... ntypes - 2]
string nexclabelremaining = nexclabel;
for (int itype = 1; itype < ntypes - 1; ++itype) {
// Remove everything up to leftmost TYPESEP in nexclabelremaining
string::size_type i1 = nexclabelremaining.find(TYPESEP);
nexclabelremaining = nexclabelremaining.substr(i1+1);
string::size_type i2 = nexclabelremaining.find(TYPESEP);
string nexcread = nexclabelremaining.substr(0, i2);
istringstream nexcreadbuffer (nexcread);
nexcreadbuffer >> nexc[itype];
}
// Read off nexc[ntypes - 1]
{
string::size_type i1 = nexclabelremaining.find(TYPESEP);
nexclabelremaining = nexclabelremaining.substr(i1+1);
istringstream nexcreadbuffer (nexclabelremaining);
nexcreadbuffer >> nexc[ntypes - 1];
}
} // else if ntypes > 1
// nexc is now completely read
// Now read off the (compressed) jexc and Ix2exc vectors of vectors:
Vect<Vect<int> > Ix2old(ntypes); // which Ix2 will be excited
Vect<Vect<int> > Ix2exc(ntypes); // which Ix2 the excitation has shifted to
for (int itype = 0; itype < ntypes; ++itype) {
Ix2old[itype] = Vect<int> (ABACUS::max(nexc[itype],1));
Ix2exc[itype] = Vect<int> (ABACUS::max(nexc[itype],1));
}
string Ix2exclabelremaining = Ix2exclabel;
for (int itype = 0; itype < ntypes - 1; ++itype) {
// Read off the Ix2old, Ix2exc:
if (nexc[itype] == 0) { // careful here, need to remove a TYPESEP
string::size_type i2 = Ix2exclabelremaining.find(TYPESEP);
Ix2exclabelremaining = Ix2exclabelremaining.substr(i2+1);
}
for (int iexc = 0; iexc < nexc[itype]; ++iexc) {
//string::size_type i1 = Ix2exclabelremaining.find(INEXCSEP);
string::size_type i2 = (iexc < nexc[itype] - 1 ? Ix2exclabelremaining.find(EXCSEP)
: Ix2exclabelremaining.find(TYPESEP)); // careful here!
string Ix2excIDread = Ix2exclabelremaining.substr(0,i2);
int Ix2excID = Convert_STR_to_POSINT(Ix2excIDread);
Ix2old[itype][iexc] = OriginIx2[type[itype] ][Ix2excID - M[itype] * (Ix2excID/M[itype])];
// index is remainder w/r to nr of strings of this type
// Convention: if remainder is even, moving left. If odd, moving right.
// 0 means move one unit left, 1 means move one unit right, etc.
Ix2exc[itype][iexc] = Ix2old[itype][iexc] + (Ix2excID/M[itype] % 2 ? 2 : -2)
* (Ix2excID/(2 * M[itype]) + 1); // ABACUS++T_8 onwards
// Remove everything up to index i2 in Ix2exclabelremaining
Ix2exclabelremaining = Ix2exclabelremaining.substr(i2+1);
}
}
// Now read off the Ix2old, Ix2exc of the last type: this is always done
for (int iexc = 0; iexc < nexc[ntypes - 1] - 1; ++iexc) {
string::size_type i2 = Ix2exclabelremaining.find(EXCSEP);
string Ix2excIDread = Ix2exclabelremaining.substr(0,i2);
int Ix2excID = Convert_STR_to_POSINT(Ix2excIDread);
Ix2old[ntypes - 1][iexc] = OriginIx2[type[ntypes - 1] ][Ix2excID - M[ntypes - 1] * (Ix2excID/M[ntypes - 1])];
// index is remainder w/r to nr of strings of this type
// Convention: if remainder is even, moving left. If odd, moving right.
Ix2exc[ntypes - 1][iexc] = Ix2old[ntypes - 1][iexc] + (Ix2excID/M[ntypes - 1] % 2 ? 2 : -2)
* (Ix2excID/(2 * M[ntypes - 1]) + 1); // ABACUS++T_8 onwards
// Remove everything up to index i2 in Ix2exclabelremaining
Ix2exclabelremaining = Ix2exclabelremaining.substr(i2+1);
}
// Now read off the last pair:
int Ix2excID = Convert_STR_to_POSINT(Ix2exclabelremaining);
Ix2old[ntypes - 1][ABACUS::max(nexc[ntypes - 1] - 1,0)] =
OriginIx2[type[ntypes - 1] ][Ix2excID - M[ntypes - 1] * (Ix2excID/M[ntypes - 1])];
// index is remainder w/r to nr of strings of this type
// Convention: if remainder is even, moving left. If odd, moving right.
Ix2exc[ntypes - 1][ABACUS::max(nexc[ntypes - 1] - 1,0)] = Ix2old[ntypes - 1][nexc[ntypes - 1] - 1]
+ (Ix2excID/M[ntypes - 1] % 2 ? 2 : -2) * (Ix2excID/(2 * M[ntypes - 1]) + 1); // ABACUS++T_8 onwards
State_Label_Data labeldata (type, M, nexc, Ix2old, Ix2exc);
return(labeldata);
}
State_Label_Data Read_State_Label (string label, const Vect<int>& OriginIx2)
{
Vect<Vect<int> > OriginIx2here(1);
OriginIx2here[0] = OriginIx2;
return(Read_State_Label (label, OriginIx2here));
}
string Return_State_Label (State_Label_Data data, const Vect<Vect<int> >& OriginIx2)
{
// This function produces a compressed label.
string label;
// Write the base:
// First, particles of type 0:
stringstream M0out;
M0out << data.M[0];
label += M0out.str();
for (int itype = 1; itype < data.M.size(); ++itype) {
if (data.M[itype] > 0) {
label += TYPESEP;
stringstream typeout;
typeout << data.type[itype];
label += typeout.str();
label += EXCSEP;
stringstream Mout;
Mout << data.M[itype];
label += Mout.str();
}
}
label += LABELSEP;
// Now the nexc:
stringstream nexc0out;
nexc0out << data.nexc[0];
label += nexc0out.str();
for (int iexc = 1; iexc < data.nexc.size(); ++iexc) {
label += TYPESEP;
stringstream nexcout;
nexcout << data.nexc[iexc];
label += nexcout.str();
}
label += LABELSEP;
// Now the displacements:
// The conventions are as follows.
// For each excitation, an integer number ID is given according to the following rules:
// ID % data.M[itype] gives the index of the hole position in OriginIx2.
// We now define remainder1 == ID - (ID % data.M[itype]).
// remainder1 is interpreted as: remainder1 even/odd means displacement to left/right
// remainder1/2 + 1 gives then the displacement in units of quantum nr.
// The +1 is to start labeling displacement from 0 (so 0 means displace by one unit).
for (int itype = 0; itype < data.M.size(); ++itype) {
if (itype > 0) label += TYPESEP;
for (int iexc = 0; iexc < data.nexc[itype]; ++iexc) {
if (iexc > 0) label += EXCSEP;
int excID = abs(data.Ix2exc[itype][iexc] - data.Ix2old[itype][iexc]) - 2; // necessarily even and >= 0
if (data.Ix2exc[itype][iexc] > data.Ix2old[itype][iexc]) excID += 1; // make odd if displacement is to the right
int holeindex = -1;
do {
holeindex++;
} while (OriginIx2[data.type[itype] ][holeindex] != data.Ix2old[itype][iexc]
&& holeindex < OriginIx2[data.type[itype] ].size() - 1);
if (holeindex == OriginIx2[data.type[itype] ].size())
ABACUSerror("Going out of bounds in Compress_Label.");
excID = excID * data.M[itype] + holeindex;
label += Convert_POSINT_to_STR(excID);
} // for iexc
} // for itype
return(label);
}
string Return_State_Label (State_Label_Data data, const Vect<int>& OriginIx2)
{
Vect<Vect<int> > OriginIx2here(1);
OriginIx2here[0] = OriginIx2;
return(Return_State_Label (data, OriginIx2here));
}
string Return_State_Label (const Vect<Vect<int> >& ScanIx2, const Vect<Vect<int> >& OriginIx2)
{
// This function does not assume any ordering of the Ix2.
if (ScanIx2.size() != OriginIx2.size())
ABACUSerror("ScanIx2.size() != OriginIx2.size() in Find_Label.");
for (int i = 0; i < ScanIx2.size(); ++i)
if (ScanIx2[i].size() != OriginIx2[i].size())
ABACUSerror("ScanIx2[i].size() != OriginIx2[i].size() in Find_Label.");
// Set the state ulabel:
// Count the number of types present:
int ntypespresent = 0;
for (int is = 0; is < ScanIx2.size(); ++is)
if (is == 0 || ScanIx2[is].size() > 0) ntypespresent++; // type 0 is by default always present
Vect<int> type_ref(ntypespresent);
Vect<int> M_ref(ntypespresent);
Vect<int> nexc_ref(0, ntypespresent);
// Define type_ref and M_ref:
int ntypespresentcheck = 0;
for (int is = 0; is < ScanIx2.size(); ++is) if (is == 0 || ScanIx2[is].size() > 0) { // type 0 is by default always present
type_ref[ntypespresentcheck] = is;
M_ref[ntypespresentcheck++] = ScanIx2[is].size();
}
if (ntypespresentcheck != ntypespresent) ABACUSerror("Counting types present wrong in Return_Label.");
// Count nr of particle-holes:
for (int it = 0; it < ntypespresent; ++it)
for (int i = 0; i < M_ref[it]; ++i) if (!OriginIx2[type_ref[it] ].includes(ScanIx2[type_ref[it] ][i])) nexc_ref[it] += 1;
Vect<Vect<int> > Ix2old_ref(ntypespresent);
Vect<Vect<int> > Ix2exc_ref(ntypespresent);
for (int it = 0; it < ntypespresent; ++it) Ix2old_ref[it] = Vect<int>(ABACUS::max(nexc_ref[it],1));
for (int it = 0; it < ntypespresent; ++it) Ix2exc_ref[it] = Vect<int>(ABACUS::max(nexc_ref[it],1));
for (int it = 0; it < ntypespresent; ++it) {
int nexccheck = 0;
for (int i = 0; i < M_ref[it]; ++i)
if (!OriginIx2[type_ref[it] ].includes(ScanIx2[type_ref[it] ][i]))
Ix2exc_ref[it][nexccheck++] = ScanIx2[type_ref[it] ][i];
if (nexccheck != nexc_ref[it])
ABACUSerror("Counting excitations wrong (1) in Return_State_Label");
nexccheck = 0;
for (int i = 0; i < M_ref[it]; ++i)
if (!ScanIx2[type_ref[it] ].includes(OriginIx2[type_ref[it] ][i]))
Ix2old_ref[it][nexccheck++] = OriginIx2[type_ref[it] ][i];
if (nexccheck != nexc_ref[it]) {
cout << OriginIx2 << endl;
cout << ScanIx2 << endl;
cout << nexc_ref[it] << endl;
cout << Ix2exc_ref[it] << endl;
ABACUSerror("Counting excitations wrong (2) in Return_State_Label");
}
// Now order the Ix2old_ref and Ix2exc_ref:
Ix2old_ref[it].QuickSort();
Ix2exc_ref[it].QuickSort();
} // for it
State_Label_Data labeldata(type_ref, M_ref, nexc_ref, Ix2old_ref, Ix2exc_ref);
return(Return_State_Label (labeldata, OriginIx2));
}
string Return_State_Label (const Vect<int>& ScanIx2, const Vect<int>& OriginIx2)
{
Vect<Vect<int> > ScanIx2here(1);
ScanIx2here[0] = ScanIx2;
Vect<Vect<int> > OriginIx2here(1);
OriginIx2here[0] = OriginIx2;
return(Return_State_Label (ScanIx2here, OriginIx2here));
}
Vect<Vect<int> > Return_Ix2_from_Label (string label_ref, const Vect<Vect<int> >& OriginIx2)
{
// ASSUMPTIONS:
// OriginIx2 is ordered.
Vect<Vect<int> > Ix2 = OriginIx2; // this will fail if the sizes are incompatible
State_Label_Data labeldata = Read_State_Label (label_ref, OriginIx2);
// Now set the excitations:
for (int it = 0; it < labeldata.type.size(); ++it)
for (int iexc = 0; iexc < labeldata.nexc[it]; ++iexc)
for (int i = 0; i < labeldata.M[it]; ++i)
if (Ix2[labeldata.type[it] ][i] == labeldata.Ix2old[it][iexc]) {
Ix2[labeldata.type[it] ][i] = labeldata.Ix2exc[it][iexc];
}
// Now reorder the Ix2 to follow convention:
for (int il = 0; il < Ix2.size(); ++il) Ix2[il].QuickSort();
return(Ix2);
}
Vect<int> Return_Ix2_from_Label (string label_ref, const Vect<int>& OriginIx2)
{
Vect<Vect<int> > OriginIx2here(1);
OriginIx2here[0] = OriginIx2;
return(Return_Ix2_from_Label(label_ref, OriginIx2here)[0]);
}
} // namespace ABACUS
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