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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 <fstream>
#include <math.h>
#include <assert.h>
#include "Molden.h"
#include "Lapack.h"
#include "DMRGSCFmatrix.h"
using std::ifstream;
using std::ofstream;
CheMPS2::Molden::Molden( const int L, const int group, int * irrep_sizes ){
this->L = L;
SymmInfo.setGroup( group );
this->num_irreps = SymmInfo.getNumberOfIrreps();
Isizes = new int[ num_irreps ];
molden = new double*[ num_irreps ];
unitary = new double*[ num_irreps ];
product = new double*[ num_irreps ];
for ( int irrep = 0; irrep < num_irreps; irrep++ ){
Isizes [ irrep ] = irrep_sizes[ irrep ];
molden [ irrep ] = new double[ Isizes[ irrep ] * L ];
unitary[ irrep ] = new double[ Isizes[ irrep ] * Isizes[ irrep ] ];
product[ irrep ] = new double[ Isizes[ irrep ] * L ];
}
}
CheMPS2::Molden::~Molden(){
for ( int irrep = 0; irrep < num_irreps; irrep++ ){
delete [] molden[ irrep ];
delete [] unitary[ irrep ];
delete [] product[ irrep ];
}
delete [] molden;
delete [] unitary;
delete [] product;
delete [] Isizes;
}
void CheMPS2::Molden::read_molden( const string filename ){
int * Icounter = new int[ num_irreps ];
for ( int irrep = 0; irrep < num_irreps; irrep++ ){ Icounter[ irrep ] = 0; }
int * psi2molpro = new int[ num_irreps ];
CheMPS2::Irreps::symm_psi2molpro( psi2molpro, SymmInfo.getGroupName() );
string line, part;
std::ifstream inputfile( filename.c_str() );
bool stop = false;
string start = "[MO]";
do {
getline( inputfile, line );
const int pos = line.find( start );
if ( pos != string::npos ){ stop = true; }
} while ( stop == false );
int total_num_orbs = 0;
for ( int irrep = 0; irrep < num_irreps; irrep++ ){ total_num_orbs += Isizes[ irrep ]; }
for ( int orbs = 0; orbs < total_num_orbs; orbs++ ){ // Only read in the alpha orbitals
// Read in the Symm
getline( inputfile, line );
const int pos_equal = line.find( '=' );
const int pos_dot = line.find( '.', pos_equal + 1 );
int psi4_irrep = -1;
if ( pos_dot != string::npos ){ // Molpro
part = line.substr( pos_dot + 1, line.size() - 1 - pos_dot );
const int molpro_irrep = atoi( part.c_str() );
for ( int irrep = 0; irrep < num_irreps; irrep++ ){
if ( psi2molpro[ irrep ] == molpro_irrep ){ psi4_irrep = irrep; }
}
//std::cout << "MO " << orbs + 1 << " has molpro_irrep " << molpro_irrep << " and psi4_irrep " << SymmInfo.getIrrepName( psi4_irrep ) << "." << std::endl;
} else { // Psi4
part = line.substr( pos_equal + 1, line.size() - 1 - pos_equal );
for ( int irrep = 0; irrep < num_irreps; irrep++ ){
if ( part.find( SymmInfo.getIrrepName( irrep ) ) != string::npos ){ psi4_irrep = irrep; }
}
if ( SymmInfo.getGroupNumber() == 3 ){ // Cs
if ( part.find( "A'" ) != string::npos ){ psi4_irrep = 0; }
if ( part.find( "A\"" ) != string::npos ){ psi4_irrep = 1; }
}
//std::cout << "MO " << orbs + 1 << " has psi4_irrep " << SymmInfo.getIrrepName( psi4_irrep ) << "." << std::endl;
}
assert( psi4_irrep != -1 );
// Read in the Ene, Spin, Occup lines
for ( int cnt = 0; cnt < 3; cnt++ ){ getline( inputfile, line ); }
for ( int cnt = 0; cnt < L; cnt++ ){
getline( inputfile, line );
const int pos_number = line.find_first_not_of( ' ' ); // Start of the primitive counter number
const int pos_gap = line.find( ' ', pos_number ); // Gap between the primitive number and the actual coefficient
part = line.substr( pos_gap + 1, line.size() - 1 - pos_gap );
const double value = atof( part.c_str() );
molden[ psi4_irrep ][ cnt + L * Icounter[ psi4_irrep ] ] = value;
//std::cout << cnt+1 << " " << value << std::endl;
}
Icounter[ psi4_irrep ] += 1;
}
for ( int irrep = 0; irrep < num_irreps; irrep++ ){
assert( Icounter[ irrep ] == Isizes[ irrep ] );
}
delete [] Icounter;
delete [] psi2molpro;
inputfile.close();
}
void CheMPS2::Molden::read_unitary( const string filename ){
CheMPS2::DMRGSCFmatrix::read( filename, num_irreps, unitary );
}
void CheMPS2::Molden::print( const string original, const string output ){
char trans = 'T';
char notrans = 'N';
double one = 1.0;
double set = 0.0;
for ( int irrep = 0; irrep < num_irreps; irrep++ ){
if ( Isizes[ irrep ] > 0 ){
dgemm_( ¬rans, &trans, &L, Isizes + irrep, Isizes + irrep, &one, molden[ irrep ], &L, unitary[ irrep ], Isizes + irrep, &set, product[ irrep ], &L );
}
}
string line, part;
std::ifstream inputfile( original.c_str() );
std::ofstream outputfile( output.c_str(), std::ofstream::trunc );
// First go to the start of the orbital coefficient dump
bool stop = false;
string start = "[MO]";
do {
getline( inputfile,line );
outputfile << line << std::endl;
const int pos = line.find( start );
if ( pos != string::npos ){ stop = true; }
} while ( stop == false );
inputfile.close();
for ( int irrep = 0; irrep < num_irreps; irrep++ ){
for ( int orb = 0; orb < Isizes[ irrep ]; orb++ ){
outputfile << " Sym= " << SymmInfo.getIrrepName( irrep ) << std::endl;
outputfile << " Ene= N/A" << std::endl;
outputfile << " Spin= Restricted" << std::endl;
outputfile << " Occup= N/A" << std::endl;
for ( int cnt = 0; cnt < L; cnt++ ){
outputfile << cnt + 1 << " " << product[ irrep ][ cnt + L * orb ] << std::endl;
}
}
}
outputfile.close();
}
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