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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 <stdlib.h>
#include <iostream>
#include <string>
#include <math.h>
#include <algorithm>
#include <sys/stat.h>
#include <assert.h>
#include "CASSCF.h"
#include "Lapack.h"
#include "DMRGSCFrotations.h"
#include "EdmistonRuedenberg.h"
#include "Davidson.h"
#include "FCI.h"
#include "MPIchemps2.h"
using std::string;
using std::ifstream;
using std::cout;
using std::endl;
using std::max;
void CheMPS2::CASSCF::delete_file( const string filename ){
struct stat file_info;
const int thestat = stat( filename.c_str(), &file_info );
if ( thestat == 0 ){
const string temp = "rm " + filename;
int info = system( temp.c_str() );
cout << "Info on system( " << temp << " ) = " << info << endl;
} else {
cout << "No file " << filename << " found." << endl;
}
}
double CheMPS2::CASSCF::solve( const int Nelectrons, const int TwoS, const int Irrep, ConvergenceScheme * OptScheme, const int rootNum, DMRGSCFoptions * scf_options ){
#ifdef CHEMPS2_MPI_COMPILATION
const bool am_i_master = ( MPIchemps2::mpi_rank() == MPI_CHEMPS2_MASTER );
#else
const bool am_i_master = true;
#endif
const int num_elec = Nelectrons - 2 * iHandler->getNOCCsum();
assert( num_elec >= 0 );
assert(( OptScheme != NULL ) || ( rootNum == 1 ));
// Convergence variables
double gradNorm = 1.0;
double updateNorm = 1.0;
double * gradient = NULL;
if ( am_i_master ){
gradient = new double[ unitary->getNumVariablesX() ];
for ( int cnt = 0; cnt < unitary->getNumVariablesX(); cnt++ ){ gradient[ cnt ] = 0.0; }
}
double * diis_vec = NULL;
double Energy = 1e8;
// The CheMPS2::Problem for the inner DMRG calculation
Hamiltonian * HamDMRG = new Hamiltonian( nOrbDMRG, SymmInfo.getGroupNumber(), iHandler->getIrrepOfEachDMRGorbital() );
Problem * Prob = new Problem( HamDMRG, TwoS, num_elec, Irrep );
Prob->SetupReorderD2h(); // Doesn't matter if the group isn't D2h, Prob checks it.
// Determine the maximum NORB( irrep ) and the max_block_size for the ERI orbital rotation
const int maxlinsize = iHandler->getNORBmax();
const long long fullsize = ((long long) maxlinsize ) * ((long long) maxlinsize ) * ((long long) maxlinsize ) * ((long long) maxlinsize );
const string tmp_filename = tmp_folder + "/" + CheMPS2::DMRGSCF_eri_storage_name;
const int dmrgsize_power4 = nOrbDMRG * nOrbDMRG * nOrbDMRG * nOrbDMRG;
// For ( ERI rotation, update unitary, block diagonalize, orbital localization )
DMRGSCFintegrals * theRotatedTEI = new DMRGSCFintegrals( iHandler );
DMRGSCFwtilde * wmattilde = new DMRGSCFwtilde( iHandler );
const int temp_work_size = (( fullsize > CheMPS2::DMRGSCF_max_mem_eri_tfo ) ? CheMPS2::DMRGSCF_max_mem_eri_tfo : fullsize );
const int work_mem_size = max( max( temp_work_size , maxlinsize * maxlinsize * 4 ) , dmrgsize_power4 );
double * mem1 = new double[ work_mem_size ];
double * mem2 = new double[ work_mem_size ];
// Only MASTER process has Edmiston-Ruedenberg active space localizer
EdmistonRuedenberg * theLocalizer = NULL;
if (( scf_options->getWhichActiveSpace() >= 2 ) && ( am_i_master )){ theLocalizer = new EdmistonRuedenberg( HamDMRG->getVmat(), iHandler->getGroupNumber() ); }
// Load unitary from disk
if ( scf_options->getStoreUnitary() ){
if ( am_i_master ){
struct stat file_info;
int master_stat = stat( (scf_options->getUnitaryStorageName()).c_str(), &file_info );
if ( master_stat == 0 ){ unitary->loadU( scf_options->getUnitaryStorageName() ); }
}
#ifdef CHEMPS2_MPI_COMPILATION
unitary->broadcast( MPI_CHEMPS2_MASTER ); // Unitary was set to the identity at construction
#endif
}
// Only master has DIIS; load DIIS from disk
DIIS * diis = NULL;
if (( scf_options->getDoDIIS() ) && ( scf_options->getStoreDIIS() ) && ( am_i_master )){
struct stat file_info;
int master_stat = stat( (scf_options->getDIISStorageName()).c_str(), &file_info );
if ( master_stat == 0 ){
const int diis_vec_size = iHandler->getROTparamsize();
diis = new DIIS( diis_vec_size, unitary->getNumVariablesX(), scf_options->getNumDIISVecs() );
diis->loadDIIS( scf_options->getDIISStorageName() );
diis_vec = new double[ diis_vec_size ];
}
}
int nIterations = 0;
/*******************************
*** Actual DMRGSCF loops ***
*******************************/
while (( gradNorm > scf_options->getGradientThreshold() ) && ( nIterations < scf_options->getMaxIterations() )){
nIterations++;
// Update the unitary transformation
if (( unitary->getNumVariablesX() > 0 ) && ( am_i_master )){
unitary->updateUnitary( mem1, mem2, gradient, true, true ); //multiply = compact = true
if (( scf_options->getDoDIIS() ) && ( updateNorm <= scf_options->getDIISGradientBranch() )){
if ( scf_options->getWhichActiveSpace() == 1 ){
cout << "DMRGSCF::solve : DIIS has started. Active space not rotated to NOs anymore!" << endl;
}
if ( scf_options->getWhichActiveSpace() == 2 ){
cout << "DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore!" << endl;
}
if ( scf_options->getWhichActiveSpace() == 3 ){
cout << "DMRGSCF::solve : DIIS has started. Active space not ordered according to the Fiedler vector of the exchange matrix anymore!" << endl;
}
if ( diis == NULL ){
const int diis_vec_size = iHandler->getROTparamsize();
diis = new DIIS( diis_vec_size, unitary->getNumVariablesX(), scf_options->getNumDIISVecs() );
diis_vec = new double[ diis_vec_size ];
unitary->makeSureAllBlocksDetOne( mem1, mem2 );
}
unitary->getLog( diis_vec, mem1, mem2 );
diis->appendNew( gradient, diis_vec );
diis->calculateParam( diis_vec );
unitary->updateUnitary( mem1, mem2, diis_vec, false, false ); //multiply = compact = false
}
}
if (( am_i_master ) && ( scf_options->getStoreUnitary() ) && ( gradNorm != 1.0 )){ unitary->saveU( scf_options->getUnitaryStorageName() ); }
if (( am_i_master ) && ( scf_options->getStoreDIIS() ) && ( updateNorm != 1.0 ) && ( diis != NULL )){ diis->saveDIIS( scf_options->getDIISStorageName() ); }
int master_diis = (( diis != NULL ) ? 1 : 0 );
#ifdef CHEMPS2_MPI_COMPILATION
MPIchemps2::broadcast_array_int( &master_diis, 1, MPI_CHEMPS2_MASTER );
unitary->broadcast( MPI_CHEMPS2_MASTER );
#endif
// Fill HamDMRG
buildTmatrix();
buildQmatOCC();
fillConstAndTmatDMRG( HamDMRG );
if ( am_i_master ){
DMRGSCFrotations::rotate( VMAT_ORIG, HamDMRG->getVmat(), NULL, 'A', 'A', 'A', 'A', iHandler, unitary, mem1, mem2, work_mem_size, tmp_filename );
}
#ifdef CHEMPS2_MPI_COMPILATION
HamDMRG->getVmat()->broadcast( MPI_CHEMPS2_MASTER );
#endif
// Localize the active space and reorder the orbitals within each irrep based on the exchange matrix
if (( scf_options->getWhichActiveSpace() == 2 ) && ( master_diis == 0 )){ // When the DIIS has started: stop
if ( am_i_master ){
theLocalizer->Optimize(mem1, mem2, scf_options->getStartLocRandom());
theLocalizer->FiedlerExchange(maxlinsize, mem1, mem2);
fillLocalizedOrbitalRotations(theLocalizer->getUnitary(), iHandler, mem1);
unitary->rotateActiveSpaceVectors(mem1, mem2);
}
#ifdef CHEMPS2_MPI_COMPILATION
unitary->broadcast( MPI_CHEMPS2_MASTER );
#endif
buildTmatrix(); //With an updated unitary, the Qocc, Tmat, and HamDMRG objects need to be updated as well.
buildQmatOCC();
fillConstAndTmatDMRG( HamDMRG );
if ( am_i_master ){
DMRGSCFrotations::rotate( VMAT_ORIG, HamDMRG->getVmat(), NULL, 'A', 'A', 'A', 'A', iHandler, unitary, mem1, mem2, work_mem_size, tmp_filename );
cout << "DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix." << endl;
}
#ifdef CHEMPS2_MPI_COMPILATION
HamDMRG->getVmat()->broadcast( MPI_CHEMPS2_MASTER );
#endif
}
// Reorder the orbitals based on the Fiedler vector of the exchange matrix
if (( scf_options->getWhichActiveSpace() == 3 ) && ( master_diis == 0 )){ // When the DIIS has started: stop
int * dmrg2ham = new int[ nOrbDMRG ];
if ( am_i_master ){
theLocalizer->FiedlerGlobal( dmrg2ham );
}
#ifdef CHEMPS2_MPI_COMPILATION
MPIchemps2::broadcast_array_int( dmrg2ham, nOrbDMRG, MPI_CHEMPS2_MASTER );
#endif
Prob->setup_reorder_custom( dmrg2ham );
delete [] dmrg2ham;
}
if (( OptScheme == NULL ) && ( rootNum == 1 )){ // Do FCI, and calculate the 2DM
if ( am_i_master ){
const int nalpha = ( num_elec + TwoS ) / 2;
const int nbeta = ( num_elec - TwoS ) / 2;
const double workmem = 1000.0; // 1GB
const int verbose = 2;
CheMPS2::FCI * theFCI = new CheMPS2::FCI( HamDMRG, nalpha, nbeta, Irrep, workmem, verbose );
double * inoutput = new double[ theFCI->getVecLength(0) ];
theFCI->ClearVector( theFCI->getVecLength(0), inoutput );
inoutput[ theFCI->LowestEnergyDeterminant() ] = 1.0;
Energy = theFCI->GSDavidson( inoutput );
theFCI->Fill2RDM( inoutput, DMRG2DM );
delete theFCI;
delete [] inoutput;
}
#ifdef CHEMPS2_MPI_COMPILATION
MPIchemps2::broadcast_array_double( &Energy, 1, MPI_CHEMPS2_MASTER );
MPIchemps2::broadcast_array_double( DMRG2DM, dmrgsize_power4, MPI_CHEMPS2_MASTER );
#endif
} else { // Do the DMRG sweeps, and calculate the 2DM
assert( OptScheme != NULL );
for ( int cnt = 0; cnt < dmrgsize_power4; cnt++ ){ DMRG2DM[ cnt ] = 0.0; } // Clear the 2-RDM ( to allow for state-averaged calculations )
DMRG * theDMRG = new DMRG( Prob, OptScheme, CheMPS2::DMRG_storeMpsOnDisk, tmp_folder );
for ( int state = 0; state < rootNum; state++ ){
if ( state > 0 ){ theDMRG->newExcitation( fabs( Energy ) ); }
Energy = theDMRG->Solve();
if ( scf_options->getStateAveraging() ){ // When SA-DMRGSCF: 2DM += current 2DM
theDMRG->calc2DMandCorrelations();
copy2DMover( theDMRG->get2DM(), nOrbDMRG, DMRG2DM );
}
if (( state == 0 ) && ( rootNum > 1 )){ theDMRG->activateExcitations( rootNum - 1 ); }
}
if ( !( scf_options->getStateAveraging() )){ // When SS-DMRGSCF: 2DM += last 2DM
theDMRG->calc2DMandCorrelations();
copy2DMover( theDMRG->get2DM(), nOrbDMRG, DMRG2DM );
}
if (( scf_options->getDumpCorrelations() ) && ( am_i_master )){ theDMRG->getCorrelations()->Print(); }
if (CheMPS2::DMRG_storeMpsOnDisk){ theDMRG->deleteStoredMPS(); }
if (CheMPS2::DMRG_storeRenormOptrOnDisk){ theDMRG->deleteStoredOperators(); }
delete theDMRG;
if (( scf_options->getStateAveraging() ) && ( rootNum > 1 )){
const double averagingfactor = 1.0 / rootNum;
for ( int cnt = 0; cnt < dmrgsize_power4; cnt++ ){ DMRG2DM[ cnt ] *= averagingfactor; }
}
}
setDMRG1DM( num_elec, nOrbDMRG, DMRG1DM, DMRG2DM );
// Possibly rotate the active space to the natural orbitals
if (( scf_options->getWhichActiveSpace() == 1 ) && ( master_diis == 0 )){ // When the DIIS has started: stop
copy_active( DMRG1DM, theQmatWORK, iHandler, true );
block_diagonalize( 'A', theQmatWORK, unitary, mem1, mem2, iHandler, true, DMRG2DM, NULL, NULL ); // Unitary is updated and DMRG2DM rotated
setDMRG1DM( num_elec, nOrbDMRG, DMRG1DM, DMRG2DM );
buildTmatrix(); // With an updated unitary, the Qocc and Tmat matrices need to be updated as well.
buildQmatOCC();
if ( am_i_master ){ cout << "DMRGSCF::solve : Rotated the active space to natural orbitals, sorted according to the NOON." << endl; }
}
if (( nIterations == scf_options->getMaxIterations() ) && ( am_i_master ) && ( scf_options->getStoreUnitary() )){
unitary->saveU( scf_options->getUnitaryStorageName() );
}
// Calculate the matrix elements needed to calculate the gradient and hessian
buildQmatACT();
if ( am_i_master ){
DMRGSCFrotations::rotate( VMAT_ORIG, NULL, theRotatedTEI, 'C', 'C', 'F', 'F', iHandler, unitary, mem1, mem2, work_mem_size, tmp_filename );
DMRGSCFrotations::rotate( VMAT_ORIG, NULL, theRotatedTEI, 'C', 'V', 'C', 'V', iHandler, unitary, mem1, mem2, work_mem_size, tmp_filename );
buildFmat( theFmatrix, theTmatrix, theQmatOCC, theQmatACT, iHandler, theRotatedTEI, DMRG2DM, DMRG1DM );
buildWtilde( wmattilde, theTmatrix, theQmatOCC, theQmatACT, iHandler, theRotatedTEI, DMRG2DM, DMRG1DM );
augmentedHessianNR( theFmatrix, wmattilde, iHandler, unitary, gradient, &updateNorm, &gradNorm ); // On return the gradient contains the update
}
#ifdef CHEMPS2_MPI_COMPILATION
MPIchemps2::broadcast_array_double( &updateNorm, 1, MPI_CHEMPS2_MASTER );
MPIchemps2::broadcast_array_double( &gradNorm, 1, MPI_CHEMPS2_MASTER );
#endif
}
delete [] mem1;
delete [] mem2;
delete theRotatedTEI;
delete wmattilde;
if ( am_i_master ){ delete_file( tmp_filename ); }
delete Prob;
delete HamDMRG;
if ( gradient != NULL ){ delete [] gradient; }
if ( diis_vec != NULL ){ delete [] diis_vec; }
if ( diis != NULL ){ delete diis; }
if ( theLocalizer != NULL ){ delete theLocalizer; }
successful_solve = true;
return Energy;
}
void CheMPS2::CASSCF::augmentedHessianNR( DMRGSCFmatrix * localFmat, DMRGSCFwtilde * localwtilde, const DMRGSCFindices * localIdx, const DMRGSCFunitary * localUmat, double * theupdate, double * updateNorm, double * gradNorm ){
/* A good read to understand
(1) how the augmented Hessian arises from a rational function optimization
(2) where the parameter lambda in Eq. (22) of Yanai, IJQC 109, 2178-2190 (2009) comes from
(3) why the smallest algebraic eigenvalue + corresponding eigenvector should be retained for minimizations
Banerjee, Adams, Simons, Shepard, "Search for stationary points on surfaces",
J. Phys. Chem. 1985, volume 89, pages 52-57, doi:10.1021/j100247a015 */
//Calculate the gradient
const int x_linearlength = localUmat->getNumVariablesX();
gradNorm[ 0 ] = construct_gradient( localFmat, localIdx, theupdate );
//Find the lowest eigenvalue and corresponding eigenvector of the augmented hessian
{
Davidson deBoskabouter( x_linearlength + 1, CheMPS2::DAVIDSON_NUM_VEC,
CheMPS2::DAVIDSON_NUM_VEC_KEEP,
CheMPS2::DAVIDSON_FCI_RTOL,
CheMPS2::DAVIDSON_PRECOND_CUTOFF, false ); // No debug printing
double ** whichpointers = new double*[ 2 ];
char instruction = deBoskabouter.FetchInstruction( whichpointers );
assert( instruction == 'A' );
diag_hessian( localFmat, localwtilde, localIdx, whichpointers[ 1 ] );
whichpointers[ 1 ][ x_linearlength ] = 0.0;
for ( int cnt = 0; cnt < x_linearlength; cnt++ ){ // Initial guess = [ -gradient / diag(hessian) , 1 ]
const double denom = ( whichpointers[ 1 ][ cnt ] > CheMPS2::DAVIDSON_PRECOND_CUTOFF ) ? whichpointers[ 1 ][ cnt ] : CheMPS2::DAVIDSON_PRECOND_CUTOFF;
whichpointers[ 0 ][ cnt ] = - theupdate[ cnt ] / denom;
}
whichpointers[ 0 ][ x_linearlength ] = 1.0;
instruction = deBoskabouter.FetchInstruction( whichpointers );
while ( instruction == 'B' ){
augmented_hessian( localFmat, localwtilde, localIdx, whichpointers[ 0 ], whichpointers[ 1 ], theupdate, x_linearlength );
instruction = deBoskabouter.FetchInstruction( whichpointers );
}
assert( instruction == 'C' );
double scalar = 1.0 / whichpointers[ 0 ][ x_linearlength ];
cout << "DMRGSCF::augmentedHessianNR : Augmented Hessian update found with " << deBoskabouter.GetNumMultiplications() << " Davidson iterations." << endl;
if ( CheMPS2::DMRGSCF_debugPrint ){
cout << "DMRGSCF::augmentedHessianNR : Lowest eigenvalue = " << whichpointers[ 1 ][ 0 ] << endl;
cout << "DMRGSCF::augmentedHessianNR : The last number of the eigenvector (which will be rescaled to one) = " << scalar << endl;
}
for ( int cnt = 0; cnt < x_linearlength; cnt++ ){ theupdate[ cnt ] = scalar * whichpointers[ 0 ][ cnt ]; }
delete [] whichpointers;
}
//Calculate the update norm
updateNorm[ 0 ] = 0.0;
for ( int cnt = 0; cnt < x_linearlength; cnt++ ){ updateNorm[ 0 ] += theupdate[ cnt ] * theupdate[ cnt ]; }
updateNorm[ 0 ] = sqrt( updateNorm[ 0 ] );
cout << "DMRGSCF::augmentedHessianNR : Norm of the update = " << updateNorm[ 0 ] << endl;
}
double CheMPS2::CASSCF::construct_gradient( DMRGSCFmatrix * Fmatrix, const DMRGSCFindices * idx, double * gradient ){
const int n_irreps = idx->getNirreps();
int jump = 0;
for ( int irrep = 0; irrep < n_irreps; irrep++ ){
const int NORB = idx->getNORB( irrep );
const int NOCC = idx->getNOCC( irrep );
const int NACT = idx->getNDMRG( irrep );
const int NVIR = idx->getNVIRT( irrep );
const int N_OA = NOCC + NACT;
double * FMAT = Fmatrix->getBlock( irrep );
// Type 0: act-occ
for ( int occ = 0; occ < NOCC; occ++ ){
for ( int act = 0; act < NACT; act++ ){
gradient[ jump + act + NACT * occ ] = 2 * ( FMAT[ NOCC + act + NORB * occ ] - FMAT[ occ + NORB * ( NOCC + act ) ] );
}
}
jump += NOCC * NACT;
// Type 1: vir-act
for ( int act = 0; act < NACT; act++ ){
for ( int vir = 0; vir < NVIR; vir++ ){
gradient[ jump + vir + NVIR * act ] = 2 * ( FMAT[ N_OA + vir + NORB * ( NOCC + act ) ] - FMAT[ NOCC + act + NORB * ( N_OA + vir ) ] );
}
}
jump += NACT * NVIR;
// Type 2: vir-occ
for ( int occ = 0; occ < NOCC; occ++ ){
for ( int vir = 0; vir < NVIR; vir++ ){
gradient[ jump + vir + NVIR * occ ] = 2 * ( FMAT[ N_OA + vir + NORB * occ ] - FMAT[ occ + NORB * ( N_OA + vir ) ] );
}
}
jump += NOCC * NVIR;
}
double gradient_norm = 0.0;
for ( int cnt = 0; cnt < jump; cnt++ ){ gradient_norm += gradient[ cnt ] * gradient[ cnt ]; }
gradient_norm = sqrt( gradient_norm );
cout << "DMRGSCF::construct_gradient : Norm of the gradient = " << gradient_norm << endl;
return gradient_norm;
}
void CheMPS2::CASSCF::augmented_hessian( DMRGSCFmatrix * Fmatrix, DMRGSCFwtilde * Wtilde, const DMRGSCFindices * idx, double * origin, double * target, double * gradient, const int linsize ){
for ( int cnt = 0; cnt < linsize; cnt++ ){
target[ cnt ] = gradient[ cnt ] * origin[ linsize ];
}
add_hessian( Fmatrix, Wtilde, idx, origin, target );
target[ linsize ] = 0.0;
for ( int cnt = 0; cnt < linsize; cnt++ ){
target[ linsize ] += gradient[ cnt ] * origin[ cnt ];
}
}
void CheMPS2::CASSCF::diag_hessian( DMRGSCFmatrix * Fmatrix, const DMRGSCFwtilde * Wtilde, const DMRGSCFindices * idx, double * diagonal ){
const int n_irreps = idx->getNirreps();
int jump = 0;
for ( int irrep = 0; irrep < n_irreps; irrep++ ){
const int NORB = idx->getNORB( irrep );
const int NOCC = idx->getNOCC( irrep );
const int NACT = idx->getNDMRG( irrep );
const int NVIR = idx->getNVIRT( irrep );
const int N_OA = NOCC + NACT;
double * FMAT = Fmatrix->getBlock( irrep );
for ( int occ = 0; occ < NOCC; occ++ ){
const double F_occ = FMAT[ occ * ( NORB + 1 ) ];
for ( int act = 0; act < NACT; act++ ){
const double F_act = FMAT[ ( NOCC + act ) * ( NORB + 1 ) ];
diagonal[ jump + act + NACT * occ ] = - 2 * ( F_occ + F_act ) + ( Wtilde->get( irrep, irrep, NOCC + act, occ, NOCC + act, occ )
- Wtilde->get( irrep, irrep, NOCC + act, occ, occ, NOCC + act )
- Wtilde->get( irrep, irrep, occ, NOCC + act, NOCC + act, occ )
+ Wtilde->get( irrep, irrep, occ, NOCC + act, occ, NOCC + act ) );
}
}
jump += NOCC * NACT;
for ( int act = 0; act < NACT; act++ ){
const double F_act = FMAT[ ( NOCC + act ) * ( NORB + 1 ) ];
for ( int vir = 0; vir < NVIR; vir++ ){
const double F_vir = FMAT[ ( N_OA + vir ) * ( NORB + 1 ) ];
diagonal[ jump + vir + NVIR * act ] = - 2 * ( F_act + F_vir ) + Wtilde->get( irrep, irrep, NOCC + act, N_OA + vir, NOCC + act, N_OA + vir );
}
}
jump += NACT * NVIR;
for ( int occ = 0; occ < NOCC; occ++ ){
const double F_occ = FMAT[ occ * ( NORB + 1 ) ];
for ( int vir = 0; vir < NVIR; vir++ ){
const double F_vir = FMAT[ ( N_OA + vir ) * ( NORB + 1 ) ];
diagonal[ jump + vir + NVIR * occ ] = - 2 * ( F_occ + F_vir ) + Wtilde->get( irrep, irrep, occ, N_OA + vir, occ, N_OA + vir );
}
}
jump += NOCC * NVIR;
}
}
void CheMPS2::CASSCF::add_hessian( DMRGSCFmatrix * Fmatrix, DMRGSCFwtilde * Wtilde, const DMRGSCFindices * idx, double * origin, double * target ){
const int n_irreps = idx->getNirreps();
int jump = 0;
for ( int irrep = 0; irrep < n_irreps; irrep++ ){
const int NORB = idx->getNORB( irrep );
const int NOCC = idx->getNOCC( irrep );
const int NACT = idx->getNDMRG( irrep );
const int NVIR = idx->getNVIRT( irrep );
const int N_OA = NOCC + NACT;
double * FMAT = Fmatrix->getBlock( irrep );
const int ptr_AO = jump;
const int ptr_VA = jump + NACT * NOCC;
const int ptr_VO = jump + NACT * NOCC + NVIR * NACT;
// OpenMP parallelism via dgemm_
DGEMM_WRAP( +1.0, 'T', 'N', origin + ptr_VA, FMAT + N_OA, target + ptr_AO, NACT, NOCC, NVIR, NVIR, NORB, NACT );
DGEMM_WRAP( +1.0, 'T', 'T', origin + ptr_VA, FMAT + NORB * N_OA, target + ptr_AO, NACT, NOCC, NVIR, NVIR, NORB, NACT );
DGEMM_WRAP( -1.0, 'N', 'N', origin + ptr_AO, FMAT, target + ptr_AO, NACT, NOCC, NOCC, NACT, NORB, NACT );
DGEMM_WRAP( -1.0, 'N', 'T', origin + ptr_AO, FMAT, target + ptr_AO, NACT, NOCC, NOCC, NACT, NORB, NACT );
DGEMM_WRAP( -1.0, 'N', 'N', FMAT + NOCC + NORB * NOCC, origin + ptr_AO, target + ptr_AO, NACT, NOCC, NACT, NORB, NACT, NACT );
DGEMM_WRAP( -1.0, 'T', 'N', FMAT + NOCC + NORB * NOCC, origin + ptr_AO, target + ptr_AO, NACT, NOCC, NACT, NORB, NACT, NACT );
DGEMM_WRAP( -1.0, 'N', 'N', FMAT + NOCC + NORB * N_OA, origin + ptr_VO, target + ptr_AO, NACT, NOCC, NVIR, NORB, NVIR, NACT );
DGEMM_WRAP( -1.0, 'T', 'N', FMAT + N_OA + NORB * NOCC, origin + ptr_VO, target + ptr_AO, NACT, NOCC, NVIR, NORB, NVIR, NACT );
DGEMM_WRAP( +1.0, 'N', 'T', FMAT + N_OA, origin + ptr_AO, target + ptr_VA, NVIR, NACT, NOCC, NORB, NACT, NVIR );
DGEMM_WRAP( +1.0, 'T', 'T', FMAT + NORB * N_OA, origin + ptr_AO, target + ptr_VA, NVIR, NACT, NOCC, NORB, NACT, NVIR );
DGEMM_WRAP( -1.0, 'N', 'N', origin + ptr_VO, FMAT + NORB * NOCC, target + ptr_VA, NVIR, NACT, NOCC, NVIR, NORB, NVIR );
DGEMM_WRAP( -1.0, 'N', 'T', origin + ptr_VO, FMAT + NOCC, target + ptr_VA, NVIR, NACT, NOCC, NVIR, NORB, NVIR );
DGEMM_WRAP( -1.0, 'N', 'N', origin + ptr_VA, FMAT + NOCC + NORB * NOCC, target + ptr_VA, NVIR, NACT, NACT, NVIR, NORB, NVIR );
DGEMM_WRAP( -1.0, 'N', 'T', origin + ptr_VA, FMAT + NOCC + NORB * NOCC, target + ptr_VA, NVIR, NACT, NACT, NVIR, NORB, NVIR );
DGEMM_WRAP( -1.0, 'N', 'N', FMAT + N_OA + NORB * N_OA, origin + ptr_VA, target + ptr_VA, NVIR, NACT, NVIR, NORB, NVIR, NVIR );
DGEMM_WRAP( -1.0, 'T', 'N', FMAT + N_OA + NORB * N_OA, origin + ptr_VA, target + ptr_VA, NVIR, NACT, NVIR, NORB, NVIR, NVIR );
DGEMM_WRAP( -1.0, 'N', 'N', origin + ptr_VO, FMAT, target + ptr_VO, NVIR, NOCC, NOCC, NVIR, NORB, NVIR );
DGEMM_WRAP( -1.0, 'N', 'T', origin + ptr_VO, FMAT, target + ptr_VO, NVIR, NOCC, NOCC, NVIR, NORB, NVIR );
DGEMM_WRAP( -1.0, 'N', 'N', origin + ptr_VA, FMAT + NOCC, target + ptr_VO, NVIR, NOCC, NACT, NVIR, NORB, NVIR );
DGEMM_WRAP( -1.0, 'N', 'T', origin + ptr_VA, FMAT + NORB * NOCC, target + ptr_VO, NVIR, NOCC, NACT, NVIR, NORB, NVIR );
DGEMM_WRAP( -1.0, 'N', 'N', FMAT + N_OA + NORB * N_OA, origin + ptr_VO, target + ptr_VO, NVIR, NOCC, NVIR, NORB, NVIR, NVIR );
DGEMM_WRAP( -1.0, 'T', 'N', FMAT + N_OA + NORB * N_OA, origin + ptr_VO, target + ptr_VO, NVIR, NOCC, NVIR, NORB, NVIR, NVIR );
DGEMM_WRAP( -1.0, 'N', 'N', FMAT + N_OA + NORB * NOCC, origin + ptr_AO, target + ptr_VO, NVIR, NOCC, NACT, NORB, NACT, NVIR );
DGEMM_WRAP( -1.0, 'T', 'N', FMAT + NOCC + NORB * N_OA, origin + ptr_AO, target + ptr_VO, NVIR, NOCC, NACT, NORB, NACT, NVIR );
jump += NACT * NOCC + NVIR * NACT + NVIR * NOCC;
}
#pragma omp parallel
{
int jump_row = 0;
for ( int irrep_row = 0; irrep_row < n_irreps; irrep_row++ ){
const int NORB_row = idx->getNORB( irrep_row );
const int NOCC_row = idx->getNOCC( irrep_row );
const int NACT_row = idx->getNDMRG( irrep_row );
const int NVIR_row = idx->getNVIRT( irrep_row );
const int N_OA_row = NOCC_row + NACT_row;
double * resAO = target + jump_row;
double * resVA = resAO + NACT_row * NOCC_row;
double * resVO = resVA + NVIR_row * NACT_row;
int jump_col = 0;
for ( int irrep_col = 0; irrep_col < n_irreps; irrep_col++ ){
const int NOCC_col = idx->getNOCC( irrep_col );
const int NACT_col = idx->getNDMRG( irrep_col );
const int NVIR_col = idx->getNVIRT( irrep_col );
const int N_OA_col = NOCC_col + NACT_col;
double * vecAO = origin + jump_col;
double * vecVA = vecAO + NACT_col * NOCC_col;
double * vecVO = vecVA + NVIR_col * NACT_col;
#pragma omp for schedule(static)
for ( int act_row = 0; act_row < NACT_row; act_row++ ){
for ( int occ_col = 0; occ_col < NOCC_col; occ_col++ ){
double * mat = Wtilde->getBlock( irrep_row, irrep_col, NOCC_row + act_row, occ_col );
DGEMV_WRAP( -1.0, mat + NORB_row * NOCC_col, resAO + act_row, vecAO + NACT_col * occ_col, NOCC_row, NACT_col, NORB_row, NACT_row, 1 );
DGEMV_WRAP( -1.0, mat + NORB_row * N_OA_col, resAO + act_row, vecVO + NVIR_col * occ_col, NOCC_row, NVIR_col, NORB_row, NACT_row, 1 );
DGEMV_WRAP( 1.0, mat + N_OA_row + NORB_row * NOCC_col, resVA + NVIR_row * act_row, vecAO + NACT_col * occ_col, NVIR_row, NACT_col, NORB_row, 1, 1 );
DGEMV_WRAP( 1.0, mat + N_OA_row + NORB_row * N_OA_col, resVA + NVIR_row * act_row, vecVO + NVIR_col * occ_col, NVIR_row, NVIR_col, NORB_row, 1, 1 );
}
for ( int act_col = 0; act_col < NACT_col; act_col++ ){
double * mat = Wtilde->getBlock( irrep_row, irrep_col, NOCC_row + act_row, NOCC_col + act_col );
DGEMV_WRAP( 1.0, mat, resAO + act_row, vecAO + act_col, NOCC_row, NOCC_col, NORB_row, NACT_row, NACT_col );
DGEMV_WRAP( -1.0, mat + NORB_row * N_OA_col, resAO + act_row, vecVA + NVIR_col * act_col, NOCC_row, NVIR_col, NORB_row, NACT_row, 1 );
DGEMV_WRAP( -1.0, mat + N_OA_row, resVA + NVIR_row * act_row, vecAO + act_col, NVIR_row, NOCC_col, NORB_row, 1, NACT_col );
DGEMV_WRAP( 1.0, mat + N_OA_row + NORB_row * N_OA_col, resVA + NVIR_row * act_row, vecVA + NVIR_col * act_col, NVIR_row, NVIR_col, NORB_row, 1, 1 );
}
}
#pragma omp for schedule(static)
for ( int occ_row = 0; occ_row < NOCC_row; occ_row++ ){
for ( int occ_col = 0; occ_col < NOCC_col; occ_col++ ){
double * mat = Wtilde->getBlock( irrep_row, irrep_col, occ_row, occ_col );
DGEMV_WRAP( 1.0, mat + NOCC_row + NORB_row * NOCC_col, resAO + NACT_row * occ_row, vecAO + NACT_col * occ_col, NACT_row, NACT_col, NORB_row, 1, 1 );
DGEMV_WRAP( 1.0, mat + NOCC_row + NORB_row * N_OA_col, resAO + NACT_row * occ_row, vecVO + NVIR_col * occ_col, NACT_row, NVIR_col, NORB_row, 1, 1 );
DGEMV_WRAP( 1.0, mat + N_OA_row + NORB_row * NOCC_col, resVO + NVIR_row * occ_row, vecAO + NACT_col * occ_col, NVIR_row, NACT_col, NORB_row, 1, 1 );
DGEMV_WRAP( 1.0, mat + N_OA_row + NORB_row * N_OA_col, resVO + NVIR_row * occ_row, vecVO + NVIR_col * occ_col, NVIR_row, NVIR_col, NORB_row, 1, 1 );
}
for ( int act_col = 0; act_col < NACT_col; act_col++ ){
double * mat = Wtilde->getBlock( irrep_row, irrep_col, occ_row, NOCC_col + act_col );
DGEMV_WRAP( -1.0, mat + NOCC_row, resAO + NACT_row * occ_row, vecAO + act_col, NACT_row, NOCC_col, NORB_row, 1, NACT_col );
DGEMV_WRAP( 1.0, mat + NOCC_row + NORB_row * N_OA_col, resAO + NACT_row * occ_row, vecVA + NVIR_col * act_col, NACT_row, NVIR_col, NORB_row, 1, 1 );
DGEMV_WRAP( -1.0, mat + N_OA_row, resVO + NVIR_row * occ_row, vecAO + act_col, NVIR_row, NOCC_col, NORB_row, 1, NACT_col );
DGEMV_WRAP( 1.0, mat + N_OA_row + NORB_row * N_OA_col, resVO + NVIR_row * occ_row, vecVA + NVIR_col * act_col, NVIR_row, NVIR_col, NORB_row, 1, 1 );
}
}
jump_col += NACT_col * NOCC_col + NVIR_col * NACT_col + NVIR_col * NOCC_col;
}
jump_row += NACT_row * NOCC_row + NVIR_row * NACT_row + NVIR_row * NOCC_row;
}
}
}
void CheMPS2::CASSCF::DGEMM_WRAP( double prefactor, char transA, char transB, double * A, double * B, double * C, int m, int n, int k, int lda, int ldb, int ldc ){
if ( m * k * n == 0 ){ return; }
double add = 1.0;
dgemm_( &transA, &transB, &m, &n, &k, &prefactor, A, &lda, B, &ldb, &add, C, &ldc );
}
void CheMPS2::CASSCF::DGEMV_WRAP( double prefactor, double * matrix, double * result, double * vector, int rowdim, int coldim, int ldmat, int incres, int incvec ){
if ( rowdim * coldim == 0 ){ return; }
char notrans = 'N';
double add = 1.0;
dgemv_( ¬rans, &rowdim, &coldim, &prefactor, matrix, &ldmat, vector, &incvec, &add, result, &incres );
}
void CheMPS2::CASSCF::buildWtilde(DMRGSCFwtilde * localwtilde, const DMRGSCFmatrix * localTmat, const DMRGSCFmatrix * localJKocc, const DMRGSCFmatrix * localJKact, const DMRGSCFindices * localIdx, const DMRGSCFintegrals * theInts, double * local2DM, double * local1DM){
localwtilde->clear();
const int numIrreps = localIdx->getNirreps();
const int totOrbDMRG = localIdx->getDMRGcumulative( numIrreps );
for (int irrep_pq = 0; irrep_pq < numIrreps; irrep_pq++){
const int NumOCCpq = localIdx->getNOCC( irrep_pq );
const int NumDMRGpq = localIdx->getNDMRG( irrep_pq );
const int NumORBpq = localIdx->getNORB( irrep_pq );
const int NumCOREpq = NumOCCpq + NumDMRGpq;
//If irrep_pq == irrep_rs and P == R occupied --> QS only active or virtual
#pragma omp parallel for schedule(static)
for (int relindexP = 0; relindexP < NumOCCpq; relindexP++){
double * subblock = localwtilde->getBlock( irrep_pq, irrep_pq, relindexP, relindexP);
for (int relindexS = NumOCCpq; relindexS < NumORBpq; relindexS++){
for (int relindexQ = NumOCCpq; relindexQ < NumORBpq; relindexQ++){
subblock[ relindexQ + NumORBpq * relindexS ] += 4 * ( localTmat->get( irrep_pq, relindexQ, relindexS)
+ localJKocc->get(irrep_pq, relindexQ, relindexS)
+ localJKact->get(irrep_pq, relindexQ, relindexS) );
}
}
}
//If irrep_pq == irrep_rs and P,R active --> QS only occupied or virtual
#pragma omp parallel for schedule(static)
for (int combined = 0; combined < NumDMRGpq*NumDMRGpq; combined++){
const int relindexP = NumOCCpq + ( combined % NumDMRGpq );
const int relindexR = NumOCCpq + ( combined / NumDMRGpq );
double * subblock = localwtilde->getBlock( irrep_pq, irrep_pq, relindexP, relindexR );
const int DMRGindexP = relindexP - NumOCCpq + localIdx->getDMRGcumulative( irrep_pq );
const int DMRGindexR = relindexR - NumOCCpq + localIdx->getDMRGcumulative( irrep_pq );
const double OneDMvalue = local1DM[ DMRGindexP + totOrbDMRG * DMRGindexR ];
for (int relindexS = 0; relindexS < NumOCCpq; relindexS++){
for (int relindexQ = 0; relindexQ < NumOCCpq; relindexQ++){
subblock[ relindexQ + NumORBpq * relindexS ] += 2 * OneDMvalue * ( localTmat->get( irrep_pq, relindexQ, relindexS)
+ localJKocc->get(irrep_pq, relindexQ, relindexS) );
}
for (int relindexQ = NumCOREpq; relindexQ < NumORBpq; relindexQ++){
subblock[ relindexQ + NumORBpq * relindexS ] += 2 * OneDMvalue * ( localTmat->get( irrep_pq, relindexQ, relindexS)
+ localJKocc->get(irrep_pq, relindexQ, relindexS) );
}
}
for (int relindexS = NumCOREpq; relindexS < NumORBpq; relindexS++){
for (int relindexQ = 0; relindexQ < NumOCCpq; relindexQ++){
subblock[ relindexQ + NumORBpq * relindexS ] += 2 * OneDMvalue * ( localTmat->get( irrep_pq, relindexQ, relindexS)
+ localJKocc->get(irrep_pq, relindexQ, relindexS) );
}
for (int relindexQ = NumCOREpq; relindexQ < NumORBpq; relindexQ++){
subblock[ relindexQ + NumORBpq * relindexS ] += 2 * OneDMvalue * ( localTmat->get( irrep_pq, relindexQ, relindexS)
+ localJKocc->get(irrep_pq, relindexQ, relindexS) );
}
}
}
for (int irrep_rs = 0; irrep_rs < numIrreps; irrep_rs++){
const int NumOCCrs = localIdx->getNOCC( irrep_rs );
const int NumDMRGrs = localIdx->getNDMRG( irrep_rs );
const int NumORBrs = localIdx->getNORB( irrep_rs );
const int NumCORErs = NumOCCrs + NumDMRGrs;
const int productirrep = Irreps::directProd( irrep_pq, irrep_rs );
// P and R occupied --> QS only active or virtual
#pragma omp parallel for schedule(static)
for (int combined = 0; combined < NumOCCpq*NumOCCrs; combined++){
const int relindexP = combined % NumOCCpq;
const int relindexR = combined / NumOCCpq;
double * subblock = localwtilde->getBlock( irrep_pq, irrep_rs, relindexP, relindexR);
for (int relindexS = NumOCCrs; relindexS < NumORBrs; relindexS++){
for (int relindexQ = NumOCCpq; relindexQ < NumORBpq; relindexQ++){
subblock[ relindexQ + NumORBpq * relindexS ] +=
4 * ( 4 * theInts->FourIndexAPI(irrep_pq, irrep_rs, irrep_pq, irrep_rs, relindexQ, relindexS, relindexP, relindexR)
- theInts->FourIndexAPI(irrep_pq, irrep_pq, irrep_rs, irrep_rs, relindexQ, relindexP, relindexS, relindexR)
- theInts->FourIndexAPI(irrep_pq, irrep_rs, irrep_rs, irrep_pq, relindexQ, relindexS, relindexR, relindexP) );
}
}
} // End combined P and R occupied
// P and R active --> QS only occupied or virtual
#pragma omp parallel for schedule(static)
for (int combined = 0; combined < NumDMRGpq*NumDMRGrs; combined++){
const int relindexP = NumOCCpq + ( combined % NumDMRGpq );
const int relindexR = NumOCCrs + ( combined / NumDMRGpq );
double * subblock = localwtilde->getBlock( irrep_pq, irrep_rs, relindexP, relindexR );
const int DMRGindexP = relindexP - NumOCCpq + localIdx->getDMRGcumulative( irrep_pq );
const int DMRGindexR = relindexR - NumOCCrs + localIdx->getDMRGcumulative( irrep_rs );
for (int irrep_alpha = 0; irrep_alpha < numIrreps; irrep_alpha++){
const int irrep_beta = Irreps::directProd( irrep_alpha, productirrep );
const int NumDMRGalpha = localIdx->getNDMRG( irrep_alpha );
const int NumDMRGbeta = localIdx->getNDMRG( irrep_beta );
for (int alpha = 0; alpha < NumDMRGalpha; alpha++){
const int DMRGalpha = localIdx->getDMRGcumulative( irrep_alpha ) + alpha;
const int relalpha = localIdx->getNOCC( irrep_alpha ) + alpha;
for (int beta = 0; beta < NumDMRGbeta; beta++){
const int DMRGbeta = localIdx->getDMRGcumulative( irrep_beta ) + beta;
const int relbeta = localIdx->getNOCC( irrep_beta ) + beta;
const double TwoDMvalue1 = local2DM[ DMRGindexR + totOrbDMRG * ( DMRGalpha + totOrbDMRG * ( DMRGindexP + totOrbDMRG * DMRGbeta ) ) ];
const double TwoDMvalue23 = local2DM[ DMRGindexR + totOrbDMRG * ( DMRGalpha + totOrbDMRG * ( DMRGbeta + totOrbDMRG * DMRGindexP ) ) ]
+ local2DM[ DMRGindexR + totOrbDMRG * ( DMRGindexP + totOrbDMRG * ( DMRGbeta + totOrbDMRG * DMRGalpha ) ) ];
for (int relindexS = 0; relindexS < NumOCCrs; relindexS++){
for (int relindexQ = 0; relindexQ < NumOCCpq; relindexQ++){
subblock[ relindexQ + NumORBpq * relindexS ] +=
2 * ( TwoDMvalue1 * theInts->FourIndexAPI( irrep_pq, irrep_alpha, irrep_rs, irrep_beta, relindexQ, relalpha, relindexS, relbeta)
+ TwoDMvalue23 * theInts->FourIndexAPI( irrep_pq, irrep_rs, irrep_alpha, irrep_beta, relindexQ, relindexS, relalpha, relbeta) );
}
for (int relindexQ = NumCOREpq; relindexQ < NumORBpq; relindexQ++){
subblock[ relindexQ + NumORBpq * relindexS ] +=
2 * ( TwoDMvalue1 * theInts->FourIndexAPI( irrep_pq, irrep_alpha, irrep_rs, irrep_beta, relindexQ, relalpha, relindexS, relbeta)
+ TwoDMvalue23 * theInts->FourIndexAPI( irrep_pq, irrep_rs, irrep_alpha, irrep_beta, relindexQ, relindexS, relalpha, relbeta) );
}
}
for (int relindexS = NumCORErs; relindexS < NumORBrs; relindexS++){
for (int relindexQ = 0; relindexQ < NumOCCpq; relindexQ++){
subblock[ relindexQ + NumORBpq * relindexS ] +=
2 * ( TwoDMvalue1 * theInts->FourIndexAPI( irrep_pq, irrep_alpha, irrep_rs, irrep_beta, relindexQ, relalpha, relindexS, relbeta)
+ TwoDMvalue23 * theInts->FourIndexAPI( irrep_pq, irrep_rs, irrep_alpha, irrep_beta, relindexQ, relindexS, relalpha, relbeta) );
}
for (int relindexQ = NumCOREpq; relindexQ < NumORBpq; relindexQ++){
subblock[ relindexQ + NumORBpq * relindexS ] +=
2 * ( TwoDMvalue1 * theInts->FourIndexAPI( irrep_pq, irrep_alpha, irrep_rs, irrep_beta, relindexQ, relalpha, relindexS, relbeta)
+ TwoDMvalue23 * theInts->FourIndexAPI( irrep_pq, irrep_rs, irrep_alpha, irrep_beta, relindexQ, relindexS, relalpha, relbeta) );
}
}
}
}
}
} // End combined P and R active
// P active and R occupied --> Q occupied or virtual // S active or virtual
#pragma omp parallel for schedule(static)
for (int combined = 0; combined < NumDMRGpq*NumOCCrs; combined++){
const int relindexP = NumOCCpq + ( combined % NumDMRGpq );
const int relindexR = combined / NumDMRGpq;
double * subblock = localwtilde->getBlock( irrep_pq, irrep_rs, relindexP, relindexR );
const int DMRGindexP = relindexP - NumOCCpq + localIdx->getDMRGcumulative( irrep_pq );
for (int alpha = 0; alpha < NumDMRGpq; alpha++){
const int DMRGalpha = localIdx->getDMRGcumulative( irrep_pq ) + alpha;
const int relalpha = localIdx->getNOCC( irrep_pq ) + alpha;
const double OneDMvalue = local1DM[ DMRGalpha + totOrbDMRG * DMRGindexP ];
for (int relindexS = NumOCCrs; relindexS < NumORBrs; relindexS++){
for (int relindexQ = 0; relindexQ < NumOCCpq; relindexQ++){
subblock[ relindexQ + NumORBpq * relindexS ] += 2 * OneDMvalue *
( 4 * theInts->FourIndexAPI( irrep_pq, irrep_rs, irrep_pq, irrep_rs, relindexQ, relindexS, relalpha, relindexR)
- theInts->FourIndexAPI( irrep_pq, irrep_pq, irrep_rs, irrep_rs, relindexQ, relalpha, relindexS, relindexR)
- theInts->FourIndexAPI( irrep_pq, irrep_rs, irrep_rs, irrep_pq, relindexQ, relindexS, relindexR, relalpha) );
}
for (int relindexQ = NumCOREpq; relindexQ < NumORBpq; relindexQ++){
subblock[ relindexQ + NumORBpq * relindexS ] += 2 * OneDMvalue *
( 4 * theInts->FourIndexAPI( irrep_pq, irrep_rs, irrep_pq, irrep_rs, relindexQ, relindexS, relalpha, relindexR)
- theInts->FourIndexAPI( irrep_pq, irrep_pq, irrep_rs, irrep_rs, relindexQ, relalpha, relindexS, relindexR)
- theInts->FourIndexAPI( irrep_pq, irrep_rs, irrep_rs, irrep_pq, relindexQ, relindexS, relindexR, relalpha) );
}
}
}
} // End combined P active and R occupied
// P occupied and R active --> Q active or virtual // S occupied or virtual
#pragma omp parallel for schedule(static)
for (int combined = 0; combined < NumOCCpq*NumDMRGrs; combined++){
const int relindexP = combined % NumOCCpq;
const int relindexR = NumOCCrs + ( combined / NumOCCpq );
double * subblock = localwtilde->getBlock( irrep_pq, irrep_rs, relindexP, relindexR );
const int DMRGindexR = relindexR - NumOCCrs + localIdx->getDMRGcumulative( irrep_rs );
for (int beta = 0; beta < NumDMRGrs; beta++){
const int DMRGbeta = localIdx->getDMRGcumulative( irrep_rs ) + beta;
const int relbeta = localIdx->getNOCC( irrep_rs ) + beta;
const double OneDMvalue = local1DM[ DMRGindexR + totOrbDMRG * DMRGbeta ];
for (int relindexQ = NumOCCpq; relindexQ < NumORBpq; relindexQ++){
for (int relindexS = 0; relindexS < NumOCCrs; relindexS++){
subblock[ relindexQ + NumORBpq * relindexS ] += 2 * OneDMvalue *
( 4 * theInts->FourIndexAPI( irrep_pq, irrep_rs, irrep_pq, irrep_rs, relindexQ, relindexS, relindexP, relbeta)
- theInts->FourIndexAPI( irrep_pq, irrep_pq, irrep_rs, irrep_rs, relindexQ, relindexP, relindexS, relbeta)
- theInts->FourIndexAPI( irrep_pq, irrep_rs, irrep_rs, irrep_pq, relindexQ, relindexS, relbeta, relindexP) );
}
for (int relindexS = NumCORErs; relindexS < NumORBrs; relindexS++){
subblock[ relindexQ + NumORBpq * relindexS ] += 2 * OneDMvalue *
( 4 * theInts->FourIndexAPI( irrep_pq, irrep_rs, irrep_pq, irrep_rs, relindexQ, relindexS, relindexP, relbeta)
- theInts->FourIndexAPI( irrep_pq, irrep_pq, irrep_rs, irrep_rs, relindexQ, relindexP, relindexS, relbeta)
- theInts->FourIndexAPI( irrep_pq, irrep_rs, irrep_rs, irrep_pq, relindexQ, relindexS, relbeta, relindexP) );
}
}
}
} // End combined P occupied and R active
}
}
}
void CheMPS2::CASSCF::buildFmat(DMRGSCFmatrix * localFmat, const DMRGSCFmatrix * localTmat, const DMRGSCFmatrix * localJKocc, const DMRGSCFmatrix * localJKact, const DMRGSCFindices * localIdx, const DMRGSCFintegrals * theInts, double * local2DM, double * local1DM){
localFmat->clear();
const int numIrreps = localIdx->getNirreps();
const int totOrbDMRG = localIdx->getDMRGcumulative( numIrreps );
for (int irrep_pq = 0; irrep_pq < numIrreps; irrep_pq++){
const int NumORB = localIdx->getNORB( irrep_pq );
const int NumOCC = localIdx->getNOCC( irrep_pq );
const int NumDMRG = localIdx->getNDMRG( irrep_pq );
const int NumOCCDMRG = NumOCC + NumDMRG;
#pragma omp parallel for schedule(static)
for (int p = 0; p < NumOCC; p++){
for (int q = 0; q < NumORB; q++){
localFmat->set( irrep_pq, p, q, 2 * ( localTmat->get( irrep_pq, q, p )
+ localJKocc->get( irrep_pq, q, p )
+ localJKact->get( irrep_pq, q, p ) ) );
}
}
#pragma omp parallel for schedule(static)
for (int p = NumOCC; p < NumOCCDMRG; p++){
const int DMRGindex_p = p - NumOCC + localIdx->getDMRGcumulative( irrep_pq );
//One-body terms --> matrix multiplication?
for (int r = NumOCC; r < NumOCCDMRG; r++){
const double OneDMvalue = local1DM[ DMRGindex_p + totOrbDMRG * ( DMRGindex_p + r - p ) ];
for (int q = 0; q < NumORB; q++){
localFmat->getBlock(irrep_pq)[ p + NumORB * q ] += OneDMvalue * ( localTmat->get( irrep_pq, q, r ) + localJKocc->get( irrep_pq, q, r) );
}
}
//Two-body terms --> matrix multiplication possible?
for (int irrep_r = 0; irrep_r < numIrreps; irrep_r++){
const int irrep_product = Irreps::directProd(irrep_pq, irrep_r);
for (int irrep_s = 0; irrep_s < numIrreps; irrep_s++){
const int irrep_t = Irreps::directProd(irrep_product, irrep_s);
for (int r = localIdx->getNOCC(irrep_r); r < localIdx->getNOCC(irrep_r) + localIdx->getNDMRG(irrep_r); r++){
const int DMRGindex_r = r - localIdx->getNOCC( irrep_r ) + localIdx->getDMRGcumulative( irrep_r );
for (int s = localIdx->getNOCC(irrep_s); s < localIdx->getNOCC(irrep_s) + localIdx->getNDMRG(irrep_s); s++){
const int DMRGindex_s = s - localIdx->getNOCC( irrep_s ) + localIdx->getDMRGcumulative( irrep_s );
for (int t = localIdx->getNOCC(irrep_t); t < localIdx->getNOCC(irrep_t) + localIdx->getNDMRG(irrep_t); t++){
const int DMRGindex_t = t - localIdx->getNOCC( irrep_t ) + localIdx->getDMRGcumulative( irrep_t );
const double TwoDMvalue = local2DM[ DMRGindex_p + totOrbDMRG * ( DMRGindex_r + totOrbDMRG * ( DMRGindex_s + totOrbDMRG * DMRGindex_t ) ) ];
for (int q = 0; q < NumORB; q++){
localFmat->getBlock(irrep_pq)[ p + NumORB * q ] += TwoDMvalue * theInts->FourIndexAPI(irrep_pq, irrep_r, irrep_s, irrep_t, q, r, s, t);
}
}
}
}
}
}
}
}
}
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