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fcidump.cc
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fcidump.cc
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/*
*@BEGIN LICENSE
*
* v2RDM-CASSCF, a plugin to:
*
* Psi4: an open-source quantum chemistry software package
*
* 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.
*
* Copyright (c) 2014, The Florida State University. All rights reserved.
*
*@END LICENSE
*
*/
#include <psi4/psi4-dec.h>
#include <psi4/liboptions/liboptions.h>
#include <psi4/libmints/mintshelper.h>
#include<psi4/libtrans/integraltransform.h>
#include<psi4/libtrans/mospace.h>
#include <psi4/libmints/writer.h>
#include <psi4/libmints/writer_file_prefix.h>
#include<psi4/libmints/molecule.h>
#include<psi4/libmints/wavefunction.h>
#include<psi4/libmints/vector.h>
#include<psi4/libmints/matrix.h>
#include"v2rdm_solver.h"
#ifdef _OPENMP
#include<omp.h>
#else
#define omp_get_wtime() ( (double)clock() / CLOCKS_PER_SEC )
#define omp_get_max_threads() 1
#endif
using namespace psi;
//using namespace fnocc;
namespace psi{ namespace v2rdm_casscf{
//
// dump 1-/2-electron integrals and 1-/2-RDM to disk
//
// notes:
//
// - all quantities should be in the NO basis
// - all 1-/2-electron integrals are required
// - only active 1-/2-RDM elements are required
// - as a first pass, this will only work with DF integrals
//
void v2RDMSolver::FCIDUMP() {
if ( nfrzv_ > 0 ) {
throw PsiException("FCIDUMP does not work with frozen virtual orbitals",__FILE__,__LINE__);
}
std::string filename = get_writer_file_prefix(reference_wavefunction_->molecule()->name());
std::string rdm_filename = filename + ".rdm";
std::string int_filename = filename + ".int";
FILE * int_fp = fopen(int_filename.c_str(),"wb");
FILE * rdm_fp = fopen(rdm_filename.c_str(),"wb");
int zero = 0;
// count number of inactive orbitals:
int ninact = 0;
for (int h = 0; h < nirrep_; h++) {
ninact += frzcpi_[h];
ninact += rstcpi_[h];
}
// orbitals are ordered by irrep and by space within each irrep.
// need a map to order by space and by irrep within each space
// (plus 1)
int * map = (int*)malloc(nmo_*sizeof(int));
int count = 0;
// core
for (int h = 0; h < nirrep_; h++) {
for (int i = 0; i < frzcpi_[h] + rstcpi_[h]; i++) {
map[i + pitzer_offset_full[h]] = count + 1;
count++;
}
}
// active
for (int h = 0; h < nirrep_; h++) {
for (int t = 0; t < amopi_[h]; t++) {
map[t + pitzer_offset_full[h] + frzcpi_[h] + rstcpi_[h]] = count + 1;
count++;
}
}
// virtual
for (int h = 0; h < nirrep_; h++) {
for (int a = 0; a < nmopi_[h] - ( frzcpi_[h] + rstcpi_[h] + amopi_[h] ); a++) {
map[a + pitzer_offset_full[h] + frzcpi_[h] + rstcpi_[h] + amopi_[h]] = count + 1;
count++;
}
}
// two-electron integrals
for (int p = 0; p < nmo_; p++) {
int hp = symmetry_really_full[p];
for (int q = p; q < nmo_; q++) {
int hq = symmetry_really_full[q];
int hpq = hp ^ hq;
long int pq = INDEX(p,q);
for (int r = 0; r < nmo_; r++) {
int hr = symmetry_really_full[r];
for (int s = r; s < nmo_; s++) {
int hs = symmetry_really_full[s];
int hrs = hr ^ hs;
if ( hpq != hrs ) continue;
long int rs = INDEX(r,s);
if ( pq > rs ) continue;
double dum = TEI(p,q,r,s,hpq);
//if ( fabs(dum) < 1e-12 ) continue;
int pp = map[p];
int qq = map[q];
int rr = map[r];
int ss = map[s];
fwrite (&dum , sizeof(double), 1, int_fp);
fwrite (&pp , sizeof(int), 1, int_fp);
fwrite (&qq , sizeof(int), 1, int_fp);
fwrite (&rr , sizeof(int), 1, int_fp);
fwrite (&ss , sizeof(int), 1, int_fp);
}
}
}
}
// one-electron integrals
std::shared_ptr<MintsHelper> mints(new MintsHelper(reference_wavefunction_));
std::shared_ptr<Matrix> T (new Matrix(mints->so_kinetic()));
std::shared_ptr<Matrix> V (new Matrix(mints->so_potential()));
T->transform(Ca_);
V->transform(Ca_);
for (int h = 0; h < nirrep_; h++) {
double ** Tp = T->pointer(h);
double ** Vp = V->pointer(h);
for (int p = 0; p < nmopi_[h]; p++) {
for (int q = 0; q < nmopi_[h]; q++) {
double dum = Tp[p][q] + Vp[p][q];
//if ( fabs(dum) < 1e-12 ) continue;
int pp = map[p + pitzer_offset_full[h]];
int qq = map[q + pitzer_offset_full[h]];
fwrite (&dum , sizeof(double), 1, int_fp);
fwrite (&pp , sizeof(int), 1, int_fp);
fwrite (&qq , sizeof(int), 1, int_fp);
fwrite (&zero , sizeof(int), 1, int_fp);
fwrite (&zero , sizeof(int), 1, int_fp);
}
}
}
fwrite(&enuc_, sizeof(double), 1, int_fp);
fwrite(&zero, sizeof(int), 1, int_fp);
fwrite(&zero, sizeof(int), 1, int_fp);
fwrite(&zero, sizeof(int), 1, int_fp);
fwrite(&zero, sizeof(int), 1, int_fp);
fclose(int_fp);
// two-electron rdm
double * x_p = x->pointer();
double e2 = 0.0;
for (int h = 0; h < nirrep_; h++) {
for (int ij = 0; ij < gems_ab[h]; ij++) {
int i = bas_ab_sym[h][ij][0];
int j = bas_ab_sym[h][ij][1];
int ji = ibas_ab_sym[h][j][i];
for (int kl = 0; kl < gems_ab[h]; kl++) {
int k = bas_ab_sym[h][kl][0];
int l = bas_ab_sym[h][kl][1];
int lk = ibas_ab_sym[h][l][k];
double dum = x_p[d2aboff[h] + ij * gems_ab[h] + kl]
+ x_p[d2aboff[h] + ji * gems_ab[h] + lk];
if ( i != j && k != l ) {
int ija = ibas_aa_sym[h][i][j];
int kla = ibas_aa_sym[h][k][l];
int sg = 1;
if ( i > j ) sg = -sg;
if ( k > l ) sg = -sg;
dum += sg * x_p[d2aaoff[h] + ija * gems_aa[h] + kla];
dum += sg * x_p[d2bboff[h] + ija * gems_aa[h] + kla];
}
int hi = symmetry[i];
int hk = symmetry[k];
int hik = hi ^ hk;
e2 += 0.5 * dum * TEI(full_basis[i],full_basis[k],full_basis[j],full_basis[l],hik);
//if ( fabs(dum) < 1e-12 ) continue;
int ii = map[full_basis[i]] - ninact;
int jj = map[full_basis[j]] - ninact;
int kk = map[full_basis[k]] - ninact;
int ll = map[full_basis[l]] - ninact;
fwrite (&dum , sizeof(double), 1, rdm_fp);
fwrite (&ii , sizeof(int), 1, rdm_fp);
fwrite (&jj , sizeof(int), 1, rdm_fp);
fwrite (&kk , sizeof(int), 1, rdm_fp);
fwrite (&ll , sizeof(int), 1, rdm_fp);
}
}
}
double e1 = 0.0;
// one-electron rdm
for (int h = 0; h < nirrep_; h++) {
for (int ij = 0; ij < gems_ab[h]; ij++) {
int i = bas_ab_sym[h][ij][0];
int j = bas_ab_sym[h][ij][1];
int hi = symmetry[i];
int hj = symmetry[j];
if ( hi != hj ) continue;
int ii = i - pitzer_offset[hi];
int jj = j - pitzer_offset[hj];
double dum = x_p[d1aoff[hi] + ii * amopi_[hi] + jj] + x_p[d1boff[hi] + ii * amopi_[hi] + jj];
//double ** Tp = T->pointer(hi);
//double ** Vp = V->pointer(hi);
//ii += rstcpi_[hi];
//jj += rstcpi_[hi];
//e1 += dum * (Tp[ii][jj] + Vp[ii][jj]);
ii = map[full_basis[i]] - ninact;
jj = map[full_basis[j]] - ninact;
fwrite (&dum , sizeof(double), 1, rdm_fp);
fwrite (&ii , sizeof(int), 1, rdm_fp);
fwrite (&jj , sizeof(int), 1, rdm_fp);
fwrite (&zero , sizeof(int), 1, rdm_fp);
fwrite (&zero , sizeof(int), 1, rdm_fp);
}
}
//for (int h = 0; h < nirrep_; h++) {
// double ** Tp = T->pointer(h);
// double ** Vp = V->pointer(h);
// for (int i = 0; i < rstcpi_[h] + frzcpi_[h]; i++) {
// e1 += 2.0 * (Tp[i][i] + Vp[i][i]);
// }
//}
//printf("%20.12lf\n",e1);
fclose(rdm_fp);
}
}}