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/*
CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
Copyright (C) 2013-2018 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 <assert.h>
#include "DMRGSCFintegrals.h"
CheMPS2::DMRGSCFintegrals::DMRGSCFintegrals(DMRGSCFindices * iHandler){
numberOfIrreps = iHandler->getNirreps();
NCORE = new int[ numberOfIrreps ];
NVIRTUAL = new int[ numberOfIrreps ];
NTOTAL = new int[ numberOfIrreps ];
for (int irrep = 0; irrep < numberOfIrreps; irrep++){
NCORE[ irrep ] = iHandler->getNOCC( irrep ) + iHandler->getNDMRG( irrep );
NVIRTUAL[ irrep ] = iHandler->getNVIRT( irrep );
NTOTAL[ irrep ] = iHandler->getNORB( irrep );
}
coulomb_size = calcNumCoulombElements( true );
exchange_size = calcNumExchangeElements( true );
coulomb_array = new double[ coulomb_size ];
exchange_array = new double[ exchange_size ];
}
long long CheMPS2::DMRGSCFintegrals::calcNumCoulombElements(const bool allocate){
// The object sizes
long long theSize = 0;
if (allocate){ coulomb_ptr = new long long***[ numberOfIrreps ]; }
for (int I_cc = 0; I_cc < numberOfIrreps; I_cc++){ // Loop the irrep I_cc = I_c1 x I_c2 = I_a1 x I_a2
if (allocate){ coulomb_ptr[ I_cc ] = new long long**[ numberOfIrreps ]; }
for (int I_c1 = 0; I_c1 < numberOfIrreps; I_c1++){
const int I_c2 = Irreps::directProd( I_cc , I_c1 );
if ( ( NCORE[ I_c1 ] > 0 ) && ( NCORE[ I_c2 ] > 0 ) && ( I_c1 <= I_c2 ) ){
if (allocate){ coulomb_ptr[ I_cc ][ I_c1 ] = new long long*[ numberOfIrreps ]; }
for (int I_a1 = 0; I_a1 < numberOfIrreps; I_a1++){
const int I_a2 = Irreps::directProd( I_cc, I_a1 );
if ( ( NTOTAL[ I_a1 ] > 0 ) && ( NTOTAL[ I_a2 ] > 0 ) && ( I_a1 <= I_a2 ) ){
if ( I_cc == 0 ){ // I_c1 == I_c2 and I_a1 == I_a2
if (allocate){
const long long coretriangle = ( NCORE[ I_c1 ] * ( NCORE[ I_c1 ] + 1 ) ) / 2;
const long long alltriangle = ( NTOTAL[ I_a1 ] * ( NTOTAL[ I_a1 ] + 1 ) ) / 2;
coulomb_ptr[ I_cc ][ I_c1 ][ I_a1 ] = new long long[ coretriangle ];
for (int combinedcore = 0; combinedcore < coretriangle; combinedcore++){
coulomb_ptr[ I_cc ][ I_c1 ][ I_a1 ][ combinedcore ] = theSize;
theSize += alltriangle;
}
} else { delete [] coulomb_ptr[ I_cc ][ I_c1 ][ I_a1 ]; }
} else { // I_c1 < I_c2 and I_a1 < I_a2
if (allocate){
const long long coresquare = NCORE[ I_c1 ] * NCORE[ I_c2 ];
const long long allsquare = NTOTAL[ I_a1 ] * NTOTAL[ I_a2 ];
coulomb_ptr[ I_cc ][ I_c1 ][ I_a1 ] = new long long[ coresquare ];
for (int combinedcore = 0; combinedcore < coresquare; combinedcore++){
coulomb_ptr[ I_cc ][ I_c1 ][ I_a1 ][ combinedcore ] = theSize;
theSize += allsquare;
}
} else { delete [] coulomb_ptr[ I_cc ][ I_c1 ][ I_a1 ]; }
}
}
}
if (!allocate){ delete [] coulomb_ptr[ I_cc ][ I_c1 ]; }
}
}
if (!allocate){ delete [] coulomb_ptr[ I_cc ]; }
}
if (!allocate){ delete [] coulomb_ptr; }
return theSize;
}
long long CheMPS2::DMRGSCFintegrals::calcNumExchangeElements(const bool allocate){
// The object sizes
long long theSize = 0;
if (allocate){ exchange_ptr = new long long***[ numberOfIrreps ]; }
for (int I_cc = 0; I_cc < numberOfIrreps; I_cc++){ // Loop the irrep I_cc = I_c1 x I_c2 = I_v1 x I_v2
if (allocate){ exchange_ptr[ I_cc ] = new long long**[ numberOfIrreps ]; }
for (int I_c1 = 0; I_c1 < numberOfIrreps; I_c1++){
const int I_c2 = Irreps::directProd( I_cc , I_c1 );
if ( ( NCORE[ I_c1 ] > 0 ) && ( NCORE[ I_c2 ] > 0 ) && ( I_c1 <= I_c2 ) ){
if (allocate){ exchange_ptr[ I_cc ][ I_c1 ] = new long long*[ numberOfIrreps ]; }
for (int I_v1 = 0; I_v1 < numberOfIrreps; I_v1++){
const int I_v2 = Irreps::directProd( I_cc, I_v1 );
if ( ( NTOTAL[ I_v1 ] > 0 ) && ( NTOTAL[ I_v2 ] > 0 ) ){ // Here no I_v1 <= I_v2 !!
const long long virtualsquare = NVIRTUAL[ I_v1 ] * NVIRTUAL[ I_v2 ];
if ( I_cc == 0 ){ // I_c1 == I_c2 and I_v1 == I_v2
if (allocate){
const long long coretriangle = ( NCORE[ I_c1 ] * ( NCORE[ I_c1 ] + 1 ) ) / 2;
exchange_ptr[ I_cc ][ I_c1 ][ I_v1 ] = new long long[ coretriangle ];
for (int combinedcore = 0; combinedcore < coretriangle; combinedcore++){
exchange_ptr[ I_cc ][ I_c1 ][ I_v1 ][ combinedcore ] = theSize;
theSize += virtualsquare;
}
} else { delete [] exchange_ptr[ I_cc ][ I_c1 ][ I_v1 ]; }
} else { // I_c1 < I_c2 and I_v1 != I_v2
if (allocate){
const long long coresquare = NCORE[ I_c1 ] * NCORE[ I_c2 ];
exchange_ptr[ I_cc ][ I_c1 ][ I_v1 ] = new long long[ coresquare ];
for (int combinedcore = 0; combinedcore < coresquare; combinedcore++){
exchange_ptr[ I_cc ][ I_c1 ][ I_v1 ][ combinedcore ] = theSize;
theSize += virtualsquare;
}
} else { delete [] exchange_ptr[ I_cc ][ I_c1 ][ I_v1 ]; }
}
}
}
if (!allocate){ delete [] exchange_ptr[ I_cc ][ I_c1 ]; }
}
}
if (!allocate){ delete [] exchange_ptr[ I_cc ]; }
}
if (!allocate){ delete [] exchange_ptr; }
return theSize;
}
CheMPS2::DMRGSCFintegrals::~DMRGSCFintegrals(){
delete [] coulomb_array;
delete [] exchange_array;
calcNumCoulombElements( false );
calcNumExchangeElements( false );
delete [] NCORE;
delete [] NVIRTUAL;
delete [] NTOTAL;
}
void CheMPS2::DMRGSCFintegrals::clear(){
for (long long counter = 0; counter < coulomb_size; counter++){ coulomb_array[ counter ] = 0.0; }
for (long long counter = 0; counter < exchange_size; counter++){ exchange_array[ counter ] = 0.0; }
}
long long CheMPS2::DMRGSCFintegrals::get_coulomb_ptr( const int Ic1, const int Ic2, const int Ia1, const int Ia2, const int c1, const int c2, const int a1, const int a2 ) const{
const int Icc = Irreps::directProd( Ic1, Ic2 );
assert( Icc == Irreps::directProd( Ia1, Ia2 ) );
if ( Icc == 0 ){ // Ic1 == Ic2 and Ia1 == Ia2
const int index_c = ( c1 <= c2 ) ? c1 + (c2 * ( c2 + 1 ))/2 : c2 + (c1 * ( c1 + 1 ))/2 ;
const int index_a = ( a1 <= a2 ) ? a1 + (a2 * ( a2 + 1 ))/2 : a2 + (a1 * ( a1 + 1 ))/2 ;
return coulomb_ptr[ Icc ][ Ic1 ][ Ia1 ][ index_c ] + index_a ;
}
// Ic1 != Ic2 and Ia1 != Ia2
const int irrep_c = ( Ic1 < Ic2 ) ? Ic1 : Ic2 ;
const int irrep_a = ( Ia1 < Ia2 ) ? Ia1 : Ia2 ;
const int index_c = ( Ic1 < Ic2 ) ? c1 + NCORE[ Ic1 ] * c2 : c2 + NCORE[ Ic2 ] * c1 ;
const int index_a = ( Ia1 < Ia2 ) ? a1 + NTOTAL[ Ia1 ] * a2 : a2 + NTOTAL[ Ia2 ] * a1 ;
return coulomb_ptr[ Icc ][ irrep_c ][ irrep_a ][ index_c ] + index_a ;
}
void CheMPS2::DMRGSCFintegrals::set_coulomb(const int Ic1, const int Ic2, const int Ia1, const int Ia2, const int c1, const int c2, const int a1, const int a2, const double val){
coulomb_array[ get_coulomb_ptr( Ic1, Ic2, Ia1, Ia2, c1, c2, a1, a2 ) ] = val;
}
void CheMPS2::DMRGSCFintegrals::add_coulomb(const int Ic1, const int Ic2, const int Ia1, const int Ia2, const int c1, const int c2, const int a1, const int a2, const double val){
coulomb_array[ get_coulomb_ptr( Ic1, Ic2, Ia1, Ia2, c1, c2, a1, a2 ) ] += val;
}
double CheMPS2::DMRGSCFintegrals::get_coulomb(const int Ic1, const int Ic2, const int Ia1, const int Ia2, const int c1, const int c2, const int a1, const int a2) const{
return coulomb_array[ get_coulomb_ptr( Ic1, Ic2, Ia1, Ia2, c1, c2, a1, a2 ) ];
}
long long CheMPS2::DMRGSCFintegrals::get_exchange_ptr( const int Ic1, const int Ic2, const int Iv1, const int Iv2, const int c1, const int c2, const int v1, const int v2 ) const{
const int Icc = Irreps::directProd( Ic1, Ic2 );
assert( Icc == Irreps::directProd( Iv1, Iv2 ) );
if ( Icc == 0 ){ // Ic1 == Ic2 and Iv1 == Iv2
if ( c1 <= c2 ){
return exchange_ptr[ Icc ][ Ic1 ][ Iv1 ][ c1 + (c2 * ( c2 + 1 ))/2 ] + v1 - NCORE[ Iv1 ] + NVIRTUAL[ Iv1 ] * ( v2 - NCORE[ Iv2 ] ) ;
} else {
return exchange_ptr[ Icc ][ Ic2 ][ Iv2 ][ c2 + (c1 * ( c1 + 1 ))/2 ] + v2 - NCORE[ Iv2 ] + NVIRTUAL[ Iv2 ] * ( v1 - NCORE[ Iv1 ] ) ;
}
} else { // Ic1 != Ic2
if ( Ic1 < Ic2 ){
return exchange_ptr[ Icc ][ Ic1 ][ Iv1 ][ c1 + NCORE[ Ic1 ] * c2 ] + v1 - NCORE[ Iv1 ] + NVIRTUAL[ Iv1 ] * ( v2 - NCORE[ Iv2 ] ) ;
} else {
return exchange_ptr[ Icc ][ Ic2 ][ Iv2 ][ c2 + NCORE[ Ic2 ] * c1 ] + v2 - NCORE[ Iv2 ] + NVIRTUAL[ Iv2 ] * ( v1 - NCORE[ Iv1 ] ) ;
}
}
return -1;
}
void CheMPS2::DMRGSCFintegrals::set_exchange(const int Ic1, const int Ic2, const int Iv1, const int Iv2, const int c1, const int c2, const int v1, const int v2, const double val){
exchange_array[ get_exchange_ptr( Ic1, Ic2, Iv1, Iv2, c1, c2, v1, v2 ) ] = val;
}
void CheMPS2::DMRGSCFintegrals::add_exchange(const int Ic1, const int Ic2, const int Iv1, const int Iv2, const int c1, const int c2, const int v1, const int v2, const double val){
exchange_array[ get_exchange_ptr( Ic1, Ic2, Iv1, Iv2, c1, c2, v1, v2 ) ] += val;
}
double CheMPS2::DMRGSCFintegrals::get_exchange(const int Ic1, const int Ic2, const int Iv1, const int Iv2, const int c1, const int c2, const int v1, const int v2) const{
return exchange_array[ get_exchange_ptr( Ic1, Ic2, Iv1, Iv2, c1, c2, v1, v2 ) ];
}
double CheMPS2::DMRGSCFintegrals::FourIndexAPI(const int I1, const int I2, const int I3, const int I4, const int index1, const int index2, const int index3, const int index4) const{
assert( Irreps::directProd( I1, I2 ) == Irreps::directProd( I3, I4 ) );
const bool core1 = ( index1 < NCORE[I1] ) ? true : false;
const bool core2 = ( index2 < NCORE[I2] ) ? true : false;
const bool core3 = ( index3 < NCORE[I3] ) ? true : false;
const bool core4 = ( index4 < NCORE[I4] ) ? true : false;
const int numCore = ( ( core1 ) ? 1 : 0 ) + ( ( core2 ) ? 1 : 0 ) + ( ( core3 ) ? 1 : 0 ) + ( ( core4 ) ? 1 : 0 );
assert( numCore >= 2 );
if ( numCore == 4 ){
return get_coulomb(I1, I3, I2, I4, index1, index3, index2, index4);
}
if ( numCore == 3 ){
if (( !core1 ) || ( !core3 )){ return get_coulomb(I2, I4, I1, I3, index2, index4, index1, index3); }
if (( !core2 ) || ( !core4 )){ return get_coulomb(I1, I3, I2, I4, index1, index3, index2, index4); }
}
if ( numCore == 2 ){
if ( !core1 ){
if ( !core2 ){ return get_exchange(I3, I4, I1, I2, index3, index4, index1, index2); }
if ( !core3 ){ return get_coulomb( I2, I4, I1, I3, index2, index4, index1, index3); }
if ( !core4 ){ return get_exchange(I3, I2, I1, I4, index3, index2, index1, index4); }
}
if ( !core2 ){
if ( !core3 ){ return get_exchange(I4, I1, I2, I3, index4, index1, index2, index3); }
if ( !core4 ){ return get_coulomb( I1, I3, I2, I4, index1, index3, index2, index4); }
}
return get_exchange(I1, I2, I3, I4, index1, index2, index3, index4);
}
assert( 0 == 1 );
return 0.0;
}
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