forked from edeprince3/v2rdm_casscf
/
write_3pdm.cc
503 lines (396 loc) · 16.7 KB
/
write_3pdm.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/psifiles.h>
#include <psi4/libiwl/iwl.h>
#include <psi4/libpsio/psio.hpp>
#include <psi4/libtrans/integraltransform.h>
#include "v2rdm_solver.h"
using namespace psi;
namespace psi{namespace v2rdm_casscf{
struct dm3 {
int i;
int j;
int k;
int l;
int m;
int n;
double val;
};
void v2RDMSolver::WriteActive3PDM(){
double * x_p = x->pointer();
std::shared_ptr<PSIO> psio (new PSIO());
psio->open(PSIF_V2RDM_D3AAA,PSIO_OPEN_NEW);
psio->open(PSIF_V2RDM_D3AAB,PSIO_OPEN_NEW);
psio->open(PSIF_V2RDM_D3BBA,PSIO_OPEN_NEW);
psio->open(PSIF_V2RDM_D3BBB,PSIO_OPEN_NEW);
psio_address addr_aaa = PSIO_ZERO;
psio_address addr_aab = PSIO_ZERO;
psio_address addr_bba = PSIO_ZERO;
psio_address addr_bbb = PSIO_ZERO;
long int countaaa = 0;
long int countaab = 0;
long int countbba = 0;
long int countbbb = 0;
// active-active part
// aab, bba
for (int h = 0; h < nirrep_; h++) {
for (int ijk = 0; ijk < trip_aba[h]; ijk++) {
int i = bas_aba_sym[h][ijk][0];
int j = bas_aba_sym[h][ijk][1];
int k = bas_aba_sym[h][ijk][2];
if ( i == j ) continue;
int ifull = full_basis[i];
int jfull = full_basis[j];
int kfull = full_basis[k];
int ijk_aab = ibas_aab_sym[h][i][j][k];
for (int lmn = 0; lmn < trip_aba[h]; lmn++) {
int l = bas_aba_sym[h][lmn][0];
int m = bas_aba_sym[h][lmn][1];
int n = bas_aba_sym[h][lmn][2];
if ( l == m ) continue;
int lfull = full_basis[l];
int mfull = full_basis[m];
int nfull = full_basis[n];
int lmn_aab = ibas_aab_sym[h][l][m][n];
double valaab = x_p[d3aaboff[h] + ijk_aab*trip_aab[h] + lmn_aab];
double valbba = x_p[d3bbaoff[h] + ijk_aab*trip_aab[h] + lmn_aab];
dm3 d3;
int sijk = 1;
if ( i > j ) sijk = -sijk;
int slmn = 1;
if ( l > m ) slmn = -slmn;
// ijk; lmn
d3.i = ifull;
d3.j = jfull;
d3.k = kfull;
d3.l = lfull;
d3.m = mfull;
d3.n = nfull;
d3.val = sijk*slmn*valaab;
psio->write(PSIF_V2RDM_D3AAB,"D3aab",(char*)&d3,sizeof(dm3),addr_aab,&addr_aab);
countaab++;
d3.val = sijk*slmn*valbba;
psio->write(PSIF_V2RDM_D3BBA,"D3bba",(char*)&d3,sizeof(dm3),addr_bba,&addr_bba);
countbba++;
}
}
}
// aaa, bbb
for (int h = 0; h < nirrep_; h++) {
for (int ijk = 0; ijk < trip_aba[h]; ijk++) {
int i = bas_aba_sym[h][ijk][0];
int j = bas_aba_sym[h][ijk][1];
int k = bas_aba_sym[h][ijk][2];
if ( i == j || i == k || j == k ) continue;
int ifull = full_basis[i];
int jfull = full_basis[j];
int kfull = full_basis[k];
int ijk_aaa = ibas_aaa_sym[h][i][j][k];
for (int lmn = 0; lmn < trip_aba[h]; lmn++) {
int l = bas_aba_sym[h][lmn][0];
int m = bas_aba_sym[h][lmn][1];
int n = bas_aba_sym[h][lmn][2];
if ( l == m || l == n || m == n ) continue;
int lfull = full_basis[l];
int mfull = full_basis[m];
int nfull = full_basis[n];
int lmn_aaa = ibas_aaa_sym[h][l][m][n];
double valaaa = x_p[d3aaaoff[h] + ijk_aaa*trip_aaa[h] + lmn_aaa];
double valbbb = x_p[d3bbboff[h] + ijk_aaa*trip_aaa[h] + lmn_aaa];
dm3 d3;
int sijk = 1;
if ( i > j ) sijk = -sijk;
if ( i > k ) sijk = -sijk;
if ( j > k ) sijk = -sijk;
int slmn = 1;
if ( l > m ) slmn = -slmn;
if ( l > n ) slmn = -slmn;
if ( m > n ) slmn = -slmn;
// ijk; lmn
d3.i = ifull;
d3.j = jfull;
d3.k = kfull;
d3.l = lfull;
d3.m = mfull;
d3.n = nfull;
d3.val = sijk*slmn*valaaa;
psio->write(PSIF_V2RDM_D3AAA,"D3aaa",(char*)&d3,sizeof(dm3),addr_aaa,&addr_aaa);
countaaa++;
d3.val = sijk*slmn*valbbb;
psio->write(PSIF_V2RDM_D3BBB,"D3bbb",(char*)&d3,sizeof(dm3),addr_bbb,&addr_bbb);
countbbb++;
}
}
}
// write the number of entries in each file
psio->write_entry(PSIF_V2RDM_D3AAA,"length",(char*)&countaaa,sizeof(long int));
psio->write_entry(PSIF_V2RDM_D3AAB,"length",(char*)&countaab,sizeof(long int));
psio->write_entry(PSIF_V2RDM_D3BBA,"length",(char*)&countbba,sizeof(long int));
psio->write_entry(PSIF_V2RDM_D3BBB,"length",(char*)&countbbb,sizeof(long int));
// close files
psio->close(PSIF_V2RDM_D3AAA,1);
psio->close(PSIF_V2RDM_D3AAB,1);
psio->close(PSIF_V2RDM_D3BBA,1);
psio->close(PSIF_V2RDM_D3BBB,1);
}
void v2RDMSolver::Read3PDM(){
std::shared_ptr<PSIO> psio (new PSIO());
if ( !psio->exists(PSIF_V2RDM_D3AAA) ) return;
if ( !psio->exists(PSIF_V2RDM_D3AAB) ) return;
if ( !psio->exists(PSIF_V2RDM_D3AAB) ) return;
if ( !psio->exists(PSIF_V2RDM_D3BBB) ) return;
//Ca_->print();
double * D3aaa = (double*)malloc(nmo_*nmo_*nmo_*nmo_*nmo_*nmo_*sizeof(double));
double * D3aab = (double*)malloc(nmo_*nmo_*nmo_*nmo_*nmo_*nmo_*sizeof(double));
double * D3bba = (double*)malloc(nmo_*nmo_*nmo_*nmo_*nmo_*nmo_*sizeof(double));
double * D3bbb = (double*)malloc(nmo_*nmo_*nmo_*nmo_*nmo_*nmo_*sizeof(double));
memset((void*)D3aaa,'\0',nmo_*nmo_*nmo_*nmo_*nmo_*nmo_*sizeof(double));
memset((void*)D3aab,'\0',nmo_*nmo_*nmo_*nmo_*nmo_*nmo_*sizeof(double));
memset((void*)D3bba,'\0',nmo_*nmo_*nmo_*nmo_*nmo_*nmo_*sizeof(double));
memset((void*)D3bbb,'\0',nmo_*nmo_*nmo_*nmo_*nmo_*nmo_*sizeof(double));
psio_address addr_aaa = PSIO_ZERO;
psio_address addr_bbb = PSIO_ZERO;
psio_address addr_aab = PSIO_ZERO;
psio_address addr_bba = PSIO_ZERO;
// aab
psio->open(PSIF_V2RDM_D3AAB,PSIO_OPEN_OLD);
long int naab;
psio->read_entry(PSIF_V2RDM_D3AAB,"length",(char*)&naab,sizeof(long int));
for (int count = 0; count < naab; count++) {
dm3 d3;
psio->read(PSIF_V2RDM_D3AAB,"D3aab",(char*)&d3,sizeof(dm3),addr_aab,&addr_aab);
int i = d3.i;
int j = d3.j;
int k = d3.k;
int l = d3.l;
int m = d3.m;
int n = d3.n;
long int id = i*nmo_*nmo_*nmo_*nmo_*nmo_ + j*nmo_*nmo_*nmo_*nmo_ + k*nmo_*nmo_*nmo_ + l*nmo_*nmo_ + m*nmo_ + n;
D3aab[id] = d3.val;
}
psio->close(PSIF_V2RDM_D3AAB,1);
// bba
psio->open(PSIF_V2RDM_D3BBA,PSIO_OPEN_OLD);
long int nbba;
psio->read_entry(PSIF_V2RDM_D3BBA,"length",(char*)&nbba,sizeof(long int));
for (int count = 0; count < nbba; count++) {
dm3 d3;
psio->read(PSIF_V2RDM_D3BBA,"D3bba",(char*)&d3,sizeof(dm3),addr_bba,&addr_bba);
int i = d3.i;
int j = d3.j;
int k = d3.k;
int l = d3.l;
int m = d3.m;
int n = d3.n;
long int id = i*nmo_*nmo_*nmo_*nmo_*nmo_ + j*nmo_*nmo_*nmo_*nmo_ + k*nmo_*nmo_*nmo_ + l*nmo_*nmo_ + m*nmo_ + n;
D3bba[id] = d3.val;
}
psio->close(PSIF_V2RDM_D3BBA,1);
// aaa
psio->open(PSIF_V2RDM_D3AAA,PSIO_OPEN_OLD);
long int naaa;
psio->read_entry(PSIF_V2RDM_D3AAA,"length",(char*)&naaa,sizeof(long int));
for (int count = 0; count < naaa; count++) {
dm3 d3;
psio->read(PSIF_V2RDM_D3AAA,"D3aaa",(char*)&d3,sizeof(dm3),addr_aaa,&addr_aaa);
int i = d3.i;
int j = d3.j;
int k = d3.k;
int l = d3.l;
int m = d3.m;
int n = d3.n;
long int id = i*nmo_*nmo_*nmo_*nmo_*nmo_ + j*nmo_*nmo_*nmo_*nmo_ + k*nmo_*nmo_*nmo_ + l*nmo_*nmo_ + m*nmo_ + n;
D3aaa[id] = d3.val;
}
psio->close(PSIF_V2RDM_D3AAA,1);
// bbb
psio->open(PSIF_V2RDM_D3BBB,PSIO_OPEN_OLD);
long int nbbb;
psio->read_entry(PSIF_V2RDM_D3BBB,"length",(char*)&nbbb,sizeof(long int));
for (int count = 0; count < nbbb; count++) {
dm3 d3;
psio->read(PSIF_V2RDM_D3BBB,"D3bbb",(char*)&d3,sizeof(dm3),addr_bbb,&addr_bbb);
int i = d3.i;
int j = d3.j;
int k = d3.k;
int l = d3.l;
int m = d3.m;
int n = d3.n;
long int id = i*nmo_*nmo_*nmo_*nmo_*nmo_ + j*nmo_*nmo_*nmo_*nmo_ + k*nmo_*nmo_*nmo_ + l*nmo_*nmo_ + m*nmo_ + n;
D3bbb[id] = d3.val;
}
psio->close(PSIF_V2RDM_D3BBB,1);
// check traces:
/*double traaa = 0.0;
double trbbb = 0.0;
double traab = 0.0;
double trbba = 0.0;
for (int i = 0; i < nmo_; i++) {
for (int j = 0; j < nmo_; j++) {
for (int k = 0; k < nmo_; k++) {
traaa += D3aaa[i*nmo_*nmo_*nmo_*nmo_*nmo_ + j*nmo_*nmo_*nmo_*nmo_ + k*nmo_*nmo_*nmo_ + l*nmo_*nmo_ + m*nmo_ + n];
traab += D3aab[i*nmo_*nmo_*nmo_*nmo_*nmo_ + j*nmo_*nmo_*nmo_*nmo_ + k*nmo_*nmo_*nmo_ + l*nmo_*nmo_ + m*nmo_ + n];
trbba += D3bba[i*nmo_*nmo_*nmo_*nmo_*nmo_ + j*nmo_*nmo_*nmo_*nmo_ + k*nmo_*nmo_*nmo_ + l*nmo_*nmo_ + m*nmo_ + n];
trbbb += D3bbb[i*nmo_*nmo_*nmo_*nmo_*nmo_ + j*nmo_*nmo_*nmo_*nmo_ + k*nmo_*nmo_*nmo_ + l*nmo_*nmo_ + m*nmo_ + n];
}
}
}
printf(" tr(d3aaa) = %20.12lf\n",traaa);
printf(" tr(d3aab) = %20.12lf\n",traab);
printf(" tr(d3bba) = %20.12lf\n",trbba);
printf(" tr(d3bbb) = %20.12lf\n",trbbb);*/
// check that 3-RDM contracts properly to 2-RDM:
double * D2aa = (double*)malloc(nmo_*nmo_*nmo_*nmo_*sizeof(double));
double * D2bb = (double*)malloc(nmo_*nmo_*nmo_*nmo_*sizeof(double));
double * D2ab = (double*)malloc(nmo_*nmo_*nmo_*nmo_*sizeof(double));
memset((void*)D2aa,'\0',nmo_*nmo_*nmo_*nmo_*sizeof(double));
memset((void*)D2bb,'\0',nmo_*nmo_*nmo_*nmo_*sizeof(double));
memset((void*)D2ab,'\0',nmo_*nmo_*nmo_*nmo_*sizeof(double));
double en2 = 0.0;
int n1 = nmo_;
int n2 = n1 * nmo_;
int n3 = n2 * nmo_;
int n4 = n3 * nmo_;
int n5 = n4 * nmo_;
double * x_p = x->pointer();
int na = nalpha_ - nrstc_ - nfrzc_;
int nb = nbeta_ - nrstc_ - nfrzc_;
double error_aa = 0.0;
for (int h = 0; h < nirrep_; h++) {
for (int ij = 0; ij < gems_aa[h]; ij++) {
int i = bas_aa_sym[h][ij][0];
int j = bas_aa_sym[h][ij][1];
int ifull = full_basis[i];
int jfull = full_basis[j];
for (int kl = 0; kl < gems_aa[h]; kl++) {
int k = bas_aa_sym[h][kl][0];
int l = bas_aa_sym[h][kl][1];
int kfull = full_basis[k];
int lfull = full_basis[l];
double d2aa_aaa = 0.0;
double d2aa_aab = 0.0;
double d2bb_bba = 0.0;
double d2bb_bbb = 0.0;
for (int q = 0; q < nmo_; q++) {
d2aa_aaa += D3aaa[ifull*n5 + jfull * n4 + q * n3 + kfull * n2 + lfull * n1 + q];
d2aa_aab += D3aab[ifull*n5 + jfull * n4 + q * n3 + kfull * n2 + lfull * n1 + q];
d2bb_bbb += D3bbb[ifull*n5 + jfull * n4 + q * n3 + kfull * n2 + lfull * n1 + q];
d2bb_bba += D3bba[ifull*n5 + jfull * n4 + q * n3 + kfull * n2 + lfull * n1 + q];
}
d2aa_aaa /= (na - 2.0);
d2aa_aab /= nb;
d2bb_bbb /= (nb - 2.0);
d2bb_bba /= na;
double dum = d2aa_aaa - x_p[d2aaoff[h] + ij*gems_aa[h] + kl];
error_aa += dum*dum;
dum = d2aa_aab - x_p[d2aaoff[h] + ij*gems_aa[h] + kl];
error_aa += dum*dum;
dum = d2bb_bbb - x_p[d2bboff[h] + ij*gems_aa[h] + kl];
error_aa += dum*dum;
dum = d2bb_bba - x_p[d2bboff[h] + ij*gems_aa[h] + kl];
error_aa += dum*dum;
// again, with other indices
d2aa_aaa = 0.0;
d2aa_aab = 0.0;
d2bb_bba = 0.0;
d2bb_bbb = 0.0;
for (int q = 0; q < nmo_; q++) {
d2aa_aaa += D3aaa[jfull*n5 + ifull * n4 + q * n3 + lfull * n2 + kfull * n1 + q];
d2aa_aab += D3aab[jfull*n5 + ifull * n4 + q * n3 + lfull * n2 + kfull * n1 + q];
d2bb_bbb += D3bbb[jfull*n5 + ifull * n4 + q * n3 + lfull * n2 + kfull * n1 + q];
d2bb_bba += D3bba[jfull*n5 + ifull * n4 + q * n3 + lfull * n2 + kfull * n1 + q];
}
d2aa_aaa /= (na - 2.0);
d2aa_aab /= nb;
d2bb_bbb /= (nb - 2.0);
d2bb_bba /= na;
dum = d2aa_aaa - x_p[d2aaoff[h] + ij*gems_aa[h] + kl];
error_aa += dum*dum;
dum = d2aa_aab - x_p[d2aaoff[h] + ij*gems_aa[h] + kl];
error_aa += dum*dum;
dum = d2bb_bbb - x_p[d2bboff[h] + ij*gems_aa[h] + kl];
error_aa += dum*dum;
dum = d2bb_bba - x_p[d2bboff[h] + ij*gems_aa[h] + kl];
error_aa += dum*dum;
//printf("%20.12lf %20.12lf %20.12lf\n",d2aa_aaa,d2aa_aab,x_p[d2aaoff[h] + ij*gems_aa[h] + kl]);
}
}
}
printf("norm of error in aa/bb 2-RDM contracted from 3-RDM: %20.12lf\n",sqrt(error_aa));
double error_ab = 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 ifull = full_basis[i];
int jfull = full_basis[j];
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 kfull = full_basis[k];
int lfull = full_basis[l];
double d2ab_aab = 0.0;
double d2ab_bba = 0.0;
for (int q = 0; q < nmo_; q++) {
d2ab_aab += D3aab[ifull*n5 + q * n4 + jfull * n3 + kfull * n2 + q * n1 + lfull];
d2ab_bba += D3bba[jfull*n5 + q * n4 + ifull * n3 + lfull * n2 + q * n1 + kfull];
}
d2ab_aab /= (na - 1.0);
d2ab_bba /= (nb - 1.0);
double dum = d2ab_aab - x_p[d2aboff[h] + ij*gems_ab[h] + kl];
error_ab += dum*dum;
dum = d2ab_bba - x_p[d2aboff[h] + ij*gems_ab[h] + kl];
error_ab += dum*dum;
// again, with a different summation index
d2ab_aab = 0.0;
d2ab_bba = 0.0;
for (int q = 0; q < nmo_; q++) {
d2ab_aab += D3aab[q*n5 + ifull * n4 + jfull * n3 + q * n2 + kfull * n1 + lfull];
d2ab_bba += D3bba[q*n5 + jfull * n4 + ifull * n3 + q * n2 + lfull * n1 + kfull];
}
d2ab_aab /= (na - 1.0);
d2ab_bba /= (nb - 1.0);
dum = d2ab_aab - x_p[d2aboff[h] + ij*gems_ab[h] + kl];
error_ab += dum*dum;
dum = d2ab_bba - x_p[d2aboff[h] + ij*gems_ab[h] + kl];
error_ab += dum*dum;
}
}
}
printf("norm of error in ab 2-RDM contracted from 3-RDM: %20.12lf\n",sqrt(error_ab));
free(D2aa);
free(D2bb);
free(D2ab);
C_DAXPY(n5*nmo_,-1.0,D3bba,1,D3aab,1);
printf("d3aab=d3bba %20.12lf\n",C_DNRM2(n5*nmo_,D3aab,1));
free(D3aaa);
free(D3aab);
free(D3bba);
free(D3bbb);
}
}} //end namespaces