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/*
CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
Copyright (C) 2013-2021 Sebastian Wouters
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License along
with this program; if not, write to the Free Software Foundation, Inc.,
51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*/
#include <stdlib.h>
#include <assert.h>
#include <iostream>
#include <sstream>
#include <string>
#include <climits>
#include <hdf5.h>
#include "FourIndex.h"
#include "Lapack.h"
#include "MPIchemps2.h"
using namespace std;
CheMPS2::FourIndex::FourIndex(const int nGroup, const int * IrrepSizes){
SymmInfo.setGroup(nGroup);
Isizes = new int[SymmInfo.getNumberOfIrreps()];
for (int Icenter=0; Icenter<SymmInfo.getNumberOfIrreps(); Icenter++){
Isizes[Icenter] = IrrepSizes[Icenter];
}
arrayLength = calcNumberOfUniqueElements(true); //true means allocate the storage!
theElements = new double[arrayLength];
Clear();
}
long long CheMPS2::FourIndex::calcNumberOfUniqueElements(const bool allocate){
//The object size: see text above storage in Fourindex.h
long long theTotalSize = 0;
if (allocate){ storage = new long long****[SymmInfo.getNumberOfIrreps()]; }
for (int Icenter=0; Icenter<SymmInfo.getNumberOfIrreps(); Icenter++){
if (allocate){ storage[Icenter] = new long long***[SymmInfo.getNumberOfIrreps()]; }
for (int I_i=0; I_i<SymmInfo.getNumberOfIrreps(); I_i++){
int I_j = Irreps::directProd(Icenter,I_i);
if ((Isizes[I_i]>0)&&(Isizes[I_j]>0)){
if (allocate){ storage[Icenter][I_i] = new long long**[SymmInfo.getNumberOfIrreps()]; }
for (int I_k=I_i; I_k<SymmInfo.getNumberOfIrreps(); I_k++){
int I_l = Irreps::directProd(Icenter,I_k);
if ((Isizes[I_k]>0)&&(Isizes[I_l]>0)){
if ((I_i <= I_j) && (I_j <= I_l)){
if (Icenter == 0){ // I_i = I_j and I_k = I_l
if (I_i == I_k){
if (allocate){ storage[Icenter][I_i][I_k] = new long long*[Isizes[I_i]*(Isizes[I_i]+1)/2]; }
for (int i=0; i<Isizes[I_i]; i++){
for (int k=i; k<Isizes[I_k]; k++){
if (allocate){
storage[Icenter][I_i][I_k][i + k*(k+1)/2] = new long long[Isizes[I_j]-i];
for (int j=i; j<Isizes[I_j]; j++){
storage[Icenter][I_i][I_k][i + k*(k+1)/2][j-i] = theTotalSize;
theTotalSize += Isizes[I_l] - ((i==j) ? k : j);
}
} else {
delete [] storage[Icenter][I_i][I_k][i + k*(k+1)/2];
}
}
}
if (!allocate){ delete [] storage[Icenter][I_i][I_k]; }
} else { // I_i < I_k
if (allocate){ storage[Icenter][I_i][I_k] = new long long*[Isizes[I_i]*Isizes[I_k]]; }
for (int i=0; i<Isizes[I_i]; i++){
for (int k=0; k<Isizes[I_k]; k++){
if (allocate){
storage[Icenter][I_i][I_k][i + k*Isizes[I_i]] = new long long[Isizes[I_j]-i];
for (int j=i; j<Isizes[I_j]; j++){
storage[Icenter][I_i][I_k][i+k*Isizes[I_i]][j-i] = theTotalSize;
theTotalSize += Isizes[I_l] - ((i==j) ? k : 0 );
}
} else {
delete [] storage[Icenter][I_i][I_k][i + k*Isizes[I_i]];
}
}
}
if (!allocate){ delete [] storage[Icenter][I_i][I_k]; }
}
} else { //Icenter !=0 ; I_i < I_j and I_k != I_l
if (I_i == I_k){
if (allocate){ storage[Icenter][I_i][I_k] = new long long*[Isizes[I_i]*(Isizes[I_i]+1)/2]; }
for (int i=0; i<Isizes[I_i]; i++){
for (int k=i; k<Isizes[I_k]; k++){
if (allocate){
storage[Icenter][I_i][I_k][i + k*(k+1)/2] = new long long[Isizes[I_j]];
for (int j=0; j<Isizes[I_j]; j++){
storage[Icenter][I_i][I_k][i + k*(k+1)/2][j] = theTotalSize;
theTotalSize += Isizes[I_l] - j;
}
} else {
delete [] storage[Icenter][I_i][I_k][i + k*(k+1)/2];
}
}
}
if (!allocate){ delete [] storage[Icenter][I_i][I_k]; }
} else { // I_i < I_k
if (allocate){ storage[Icenter][I_i][I_k] = new long long*[Isizes[I_i]*Isizes[I_k]]; }
for (int i=0; i<Isizes[I_i]; i++){
for (int k=0; k<Isizes[I_k]; k++){
if (allocate){
storage[Icenter][I_i][I_k][i + k*Isizes[I_i]] = new long long[Isizes[I_j]];
for (int j=0; j<Isizes[I_j]; j++){
storage[Icenter][I_i][I_k][i + k*Isizes[I_i]][j] = theTotalSize;
theTotalSize += Isizes[I_l];
}
} else {
delete [] storage[Icenter][I_i][I_k][i + k*Isizes[I_i]];
}
}
}
if (!allocate){ delete [] storage[Icenter][I_i][I_k]; }
}
}
}
}
}
if (!allocate){ delete [] storage[Icenter][I_i]; }
}
}
if (!allocate){ delete [] storage[Icenter]; }
}
if (!allocate){ delete [] storage; }
return theTotalSize;
}
CheMPS2::FourIndex::~FourIndex(){
arrayLength = calcNumberOfUniqueElements(false); //false means delete the storage!
delete [] theElements;
delete [] Isizes;
}
void CheMPS2::FourIndex::Clear(){
for (long long count = 0; count < arrayLength; count++){ theElements[ count ] = 0.0; }
}
void CheMPS2::FourIndex::set(const int irrep_i, const int irrep_j, const int irrep_k, const int irrep_l, const int i, const int j, const int k, const int l, const double val){
theElements[getPointer(irrep_i, irrep_j, irrep_k, irrep_l, i, j, k, l)] = val;
}
void CheMPS2::FourIndex::add(const int irrep_i, const int irrep_j, const int irrep_k, const int irrep_l, const int i, const int j, const int k, const int l, const double val){
theElements[getPointer(irrep_i, irrep_j, irrep_k, irrep_l, i, j, k, l)] += val;
}
double CheMPS2::FourIndex::get(const int irrep_i, const int irrep_j, const int irrep_k, const int irrep_l, const int i, const int j, const int k, const int l) const{
return theElements[getPointer(irrep_i, irrep_j, irrep_k, irrep_l, i, j, k, l)];
}
long long CheMPS2::FourIndex::getPointer(const int irrep_i, const int irrep_j, const int irrep_k, const int irrep_l, const int i, const int j, const int k, const int l) const {
assert( Irreps::directProd( irrep_i, irrep_j ) == Irreps::directProd( irrep_k, irrep_l ) );
if ((irrep_i <= irrep_j) && (irrep_i <= irrep_k) && (irrep_j <= irrep_l)){ // (ijkl irrep ordering)
return getPtrIrrepOrderOK(irrep_i,irrep_j,irrep_k,irrep_l,i,j,k,l);
}
if ((irrep_j <= irrep_i) && (irrep_j <= irrep_l) && (irrep_i <= irrep_k)){ // (jilk irrep ordering)
return getPtrIrrepOrderOK(irrep_j,irrep_i,irrep_l,irrep_k,j,i,l,k);
}
if ((irrep_k <= irrep_j) && (irrep_k <= irrep_i) && (irrep_j <= irrep_l)){ // (kjil irrep ordering)
return getPtrIrrepOrderOK(irrep_k,irrep_j,irrep_i,irrep_l,k,j,i,l);
}
if ((irrep_j <= irrep_k) && (irrep_j <= irrep_l) && (irrep_k <= irrep_i)){ // (jkli irrep ordering)
return getPtrIrrepOrderOK(irrep_j,irrep_k,irrep_l,irrep_i,j,k,l,i);
}
if ((irrep_i <= irrep_l) && (irrep_i <= irrep_k) && (irrep_l <= irrep_j)){ // (ilkj irrep ordering)
return getPtrIrrepOrderOK(irrep_i,irrep_l,irrep_k,irrep_j,i,l,k,j);
}
if ((irrep_l <= irrep_i) && (irrep_l <= irrep_j) && (irrep_i <= irrep_k)){ // (lijk irrep ordering)
return getPtrIrrepOrderOK(irrep_l,irrep_i,irrep_j,irrep_k,l,i,j,k);
}
if ((irrep_k <= irrep_l) && (irrep_k <= irrep_i) && (irrep_l <= irrep_j)){ // (klij irrep ordering)
return getPtrIrrepOrderOK(irrep_k,irrep_l,irrep_i,irrep_j,k,l,i,j);
}
if ((irrep_l <= irrep_k) && (irrep_l <= irrep_j) && (irrep_k <= irrep_i)){ // (lkji irrep ordering)
return getPtrIrrepOrderOK(irrep_l,irrep_k,irrep_j,irrep_i,l,k,j,i);
}
return -1;
}
long long CheMPS2::FourIndex::getPtrIrrepOrderOK(const int irrep_i, const int irrep_j, const int irrep_k, const int irrep_l, const int i, const int j, const int k, const int l) const {
//I_i <= I_j <= I_l and I_i <= I_k
int Icenter = Irreps::directProd(irrep_i,irrep_j);
if (Icenter>0){ // I_i < I_j and I_k != I_l
if (irrep_i == irrep_k){ //and hence I_j == I_l
if (k>=i){
if (l>=j) return getPtrAllOK5(Icenter, irrep_i, irrep_k, i, j, k, l);
else return getPtrAllOK5(Icenter, irrep_i, irrep_k, i, l, k, j);
} else {
if (l>=j) return getPtrAllOK5(Icenter, irrep_k, irrep_i, k, j, i, l);
else return getPtrAllOK5(Icenter, irrep_k, irrep_i, k, l, i, j);
}
} else { return storage[Icenter][irrep_i][irrep_k][i + Isizes[irrep_i]*k][j] + l; }
} else {
if (irrep_i == irrep_k){ // all irreps the same
//i en j
if ((i < j) && (i <= k) && (j <= l)) return getPtrAllOK2(Icenter, irrep_i, irrep_k, i, j, k, l); // (ijkl ordering)
if ((i == j) && (i <= k) && (j <= l)){
if (l>=k) return getPtrAllOK1(Icenter, irrep_i, irrep_k, i, j, k, l); // (ijkl ordering)
else return getPtrAllOK1(Icenter, irrep_j, irrep_l, j, i, l, k); // (jilk ordering)
}
if ((j < i) && (j <= l) && (i <= k)) return getPtrAllOK2(Icenter, irrep_j, irrep_l, j, i, l, k); // (jilk ordering)
//k en l
if ((k < l) && (k <= i) && (l <= j)) return getPtrAllOK2(Icenter, irrep_k, irrep_i, k, l, i, j); // (klij ordering)
if ((k == l) && (k <= i) && (l <= j)){
if (j>=i) return getPtrAllOK1(Icenter, irrep_k, irrep_i, k, l, i, j); // (klij ordering)
else return getPtrAllOK1(Icenter, irrep_l, irrep_j, l, k, j, i); // (lkji ordering)
}
if ((l < k) && (l <= j) && (k <= i)) return getPtrAllOK2(Icenter, irrep_l, irrep_j, l, k, j, i); // (lkji ordering)
// k en j
if ((k < j) && (k <= i) && (j <= l)) return getPtrAllOK2(Icenter, irrep_k, irrep_i, k, j, i, l); // (kjil ordering)
if ((k == j) && (k <= i) && (j <= l)){
if (l>=i) return getPtrAllOK1(Icenter, irrep_k, irrep_i, k, j, i, l); // (kjil ordering)
else return getPtrAllOK1(Icenter, irrep_j, irrep_l, j, k, l, i); // (jkli ordering)
}
if ((j < k) && (j <= l) && (k <= i)) return getPtrAllOK2(Icenter, irrep_j, irrep_l, j, k, l, i); // (jkli ordering)
// i en l
if ((i < l) && (i <= k) && (l <= j)) return getPtrAllOK2(Icenter, irrep_i, irrep_k, i, l, k, j); // (ilkj ordering)
if ((i == l) && (i <= k) && (l <= j)){
if (j>=k) return getPtrAllOK1(Icenter, irrep_i, irrep_k, i, l, k, j); // (ilkj ordering)
else return getPtrAllOK1(Icenter, irrep_l, irrep_j, l, i, j, k); // (lijk ordering)
}
if ((l < i) && (l <= j) && (i <= k)) return getPtrAllOK2(Icenter, irrep_l, irrep_j, l, i, j, k); // (lijk ordering)
} else {
if (j==i){
if (l>=k){ return storage[Icenter][irrep_i][irrep_k][i + Isizes[irrep_i]*k][j-i] + l-k; }
else { return storage[Icenter][irrep_j][irrep_l][j + Isizes[irrep_j]*l][i-j] + k-l; }
} else {
if (j>i){ return storage[Icenter][irrep_i][irrep_k][i + Isizes[irrep_i]*k][j-i] + l; }
else { return storage[Icenter][irrep_j][irrep_l][j + Isizes[irrep_j]*l][i-j] + k; }
}
}
}
return -1;
}
int CheMPS2::FourIndex::get_irrep_size( const int irrep ) const{ return Isizes[ irrep ]; }
long long CheMPS2::FourIndex::getPtrAllOK1(const int Icent, const int irrep_i, const int irrep_k, const int i, const int j, const int k, const int l) const{
return storage[Icent][irrep_i][irrep_k][i + k*(k+1)/2][j-i] + l-k;
}
long long CheMPS2::FourIndex::getPtrAllOK2(const int Icent, const int irrep_i, const int irrep_k, const int i, const int j, const int k, const int l) const{
return storage[Icent][irrep_i][irrep_k][i + k*(k+1)/2][j-i] + l-j;
}
long long CheMPS2::FourIndex::getPtrAllOK5(const int Icent, const int irrep_i, const int irrep_k, const int i, const int j, const int k, const int l) const{
return storage[Icent][irrep_i][irrep_k][i + k*(k+1)/2][j] + l-j;
}
void CheMPS2::FourIndex::save(const std::string name) const{
//The hdf5 file
hid_t file_id = H5Fcreate(name.c_str(), H5F_ACC_TRUNC, H5P_DEFAULT, H5P_DEFAULT);
//The metadata
hid_t group_id = H5Gcreate(file_id, "/MetaData", H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
//The IrrepSizes
hsize_t dimarray = SymmInfo.getNumberOfIrreps();
hid_t dataspace_id = H5Screate_simple(1, &dimarray, NULL);
hid_t dataset_id = H5Dcreate(group_id, "IrrepSizes", H5T_STD_I32LE, dataspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
H5Dwrite(dataset_id, H5T_NATIVE_INT, H5S_ALL, H5S_ALL, H5P_DEFAULT, Isizes);
//Attributes
hid_t attribute_space_id1 = H5Screate(H5S_SCALAR);
hid_t attribute_id1 = H5Acreate(dataset_id, "nGroup", H5T_STD_I32LE, attribute_space_id1, H5P_DEFAULT, H5P_DEFAULT);
int nGroup = SymmInfo.getGroupNumber();
H5Awrite(attribute_id1, H5T_NATIVE_INT, &nGroup);
hid_t attribute_space_id2 = H5Screate(H5S_SCALAR);
hid_t attribute_id2 = H5Acreate(dataset_id, "nIrreps", H5T_STD_I32LE, attribute_space_id2, H5P_DEFAULT, H5P_DEFAULT);
int nIrreps = SymmInfo.getNumberOfIrreps();
H5Awrite(attribute_id2, H5T_NATIVE_INT, &nIrreps);
hid_t attribute_space_id3 = H5Screate(H5S_SCALAR);
hid_t attribute_id3 = H5Acreate(dataset_id, "theTotalSize", H5T_STD_I64LE, attribute_space_id3, H5P_DEFAULT, H5P_DEFAULT);
H5Awrite(attribute_id3, H5T_NATIVE_LLONG, &arrayLength);
H5Aclose(attribute_id1);
H5Aclose(attribute_id2);
H5Aclose(attribute_id3);
H5Sclose(attribute_space_id1);
H5Sclose(attribute_space_id2);
H5Sclose(attribute_space_id3);
H5Dclose(dataset_id);
H5Sclose(dataspace_id);
H5Gclose(group_id);
//The object itself
hid_t group_id7 = H5Gcreate(file_id, "/FourIndexObject", H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
hsize_t dimarray7 = arrayLength; //hsize_t is defined by default as unsigned long long, so no problem
hid_t dataspace_id7 = H5Screate_simple(1, &dimarray7, NULL);
hid_t dataset_id7 = H5Dcreate(group_id7, "Matrix elements", H5T_IEEE_F64LE, dataspace_id7, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
H5Dwrite(dataset_id7, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT, theElements);
H5Dclose(dataset_id7);
H5Sclose(dataspace_id7);
H5Gclose(group_id7);
H5Fclose(file_id);
}
void CheMPS2::FourIndex::read(const std::string name){
//The hdf5 file
hid_t file_id = H5Fopen(name.c_str(), H5F_ACC_RDONLY, H5P_DEFAULT);
//The metadata
hid_t group_id = H5Gopen(file_id, "/MetaData",H5P_DEFAULT);
//The IrrepSizes
hid_t dataset_id = H5Dopen(group_id, "IrrepSizes", H5P_DEFAULT);
//Attributes
hid_t attribute_id1 = H5Aopen_by_name(group_id,"IrrepSizes", "nGroup", H5P_DEFAULT, H5P_DEFAULT);
int nGroup;
H5Aread(attribute_id1, H5T_NATIVE_INT, &nGroup);
assert( nGroup==SymmInfo.getGroupNumber() );
hid_t attribute_id2 = H5Aopen_by_name(group_id,"IrrepSizes", "nIrreps", H5P_DEFAULT, H5P_DEFAULT);
int nIrreps;
H5Aread(attribute_id2, H5T_NATIVE_INT, &nIrreps);
assert( nIrreps==SymmInfo.getNumberOfIrreps() );
hid_t attribute_id3 = H5Aopen_by_name(group_id,"IrrepSizes", "theTotalSize", H5P_DEFAULT, H5P_DEFAULT);
long long theTotalSize;
H5Aread(attribute_id3, H5T_NATIVE_LLONG, &theTotalSize);
assert( theTotalSize==arrayLength );
H5Aclose(attribute_id1);
H5Aclose(attribute_id2);
H5Aclose(attribute_id3);
int * IsizesAgain = new int[SymmInfo.getNumberOfIrreps()];
H5Dread(dataset_id, H5T_NATIVE_INT, H5S_ALL, H5S_ALL, H5P_DEFAULT, IsizesAgain);
for (int cnt=0; cnt<SymmInfo.getNumberOfIrreps(); cnt++){
assert( IsizesAgain[cnt]==Isizes[cnt] );
}
delete [] IsizesAgain;
H5Dclose(dataset_id);
H5Gclose(group_id);
std::cout << "FourIndex::read : loading " << arrayLength << " doubles." << std::endl;
//The object itself.
hid_t group_id7 = H5Gopen(file_id, "/FourIndexObject", H5P_DEFAULT);
hid_t dataset_id7 = H5Dopen(group_id7, "Matrix elements", H5P_DEFAULT);
H5Dread(dataset_id7, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT, theElements);
H5Dclose(dataset_id7);
H5Gclose(group_id7);
H5Fclose(file_id);
std::cout << "FourIndex::read : everything loaded!" << std::endl;
}
#ifdef CHEMPS2_MPI_COMPILATION
void CheMPS2::FourIndex::broadcast( const int ROOT ){
assert( arrayLength <= INT_MAX ); // To be able to broadcast
const int size = ( int )( arrayLength );
if ( size > 0 ){
MPIchemps2::broadcast_array_double( theElements, size, ROOT );
}
}
#endif
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