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write_tpdm.cc
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write_tpdm.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 <psi4/libmints/mintshelper.h>
#include "v2rdm_solver.h"
using namespace psi;
namespace psi{namespace v2rdm_casscf{
void v2RDMSolver::WriteTPDM(){
double * x_p = x->pointer();
std::shared_ptr<PSIO> psio (new PSIO());
psio->open(PSIF_V2RDM_D2AA,PSIO_OPEN_NEW);
psio->open(PSIF_V2RDM_D2BB,PSIO_OPEN_NEW);
psio->open(PSIF_V2RDM_D2AB,PSIO_OPEN_NEW);
psio_address addr_aa = PSIO_ZERO;
psio_address addr_bb = PSIO_ZERO;
psio_address addr_ab = PSIO_ZERO;
long int countaa = 0;
long int countbb = 0;
long int countab = 0;
// active-active part
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 valab = x_p[d2aboff[h] + ij*gems_ab[h] + kl];
tpdm d2;
d2.i = ifull;
d2.j = jfull;
d2.k = kfull;
d2.l = lfull;
d2.value = valab;
psio->write(PSIF_V2RDM_D2AB,"D2ab",(char*)&d2,sizeof(tpdm),addr_ab,&addr_ab);
countab++;
if ( i != j && k != l ) {
int ija = ibas_aa_sym[h][i][j];
int kla = ibas_aa_sym[h][k][l];
int sij = i < j ? 1 : -1;
int skl = k < l ? 1 : -1;
double valaa = sij * skl * x_p[d2aaoff[h] + ija*gems_aa[h] + kla];
double valbb = sij * skl * x_p[d2bboff[h] + ija*gems_aa[h] + kla];
d2.value = valaa;
psio->write(PSIF_V2RDM_D2AA,"D2aa",(char*)&d2,sizeof(tpdm),addr_aa,&addr_aa);
countaa++;
d2.value = valbb;
psio->write(PSIF_V2RDM_D2BB,"D2bb",(char*)&d2,sizeof(tpdm),addr_bb,&addr_bb);
countbb++;
}
}
}
}
// core-core
for (int hi = 0; hi < nirrep_; hi++) {
for (int i = 0; i < rstcpi_[hi] + frzcpi_[hi]; i++) {
int ifull = i + pitzer_offset_full[hi];
for (int hj = 0; hj < nirrep_; hj++) {
for (int j = 0; j < rstcpi_[hj] + frzcpi_[hj]; j++) {
int jfull = j + pitzer_offset_full[hj];
tpdm d2;
d2.i = ifull;
d2.j = jfull;
d2.k = ifull;
d2.l = jfull;
d2.value = 1.0;
psio->write(PSIF_V2RDM_D2AB,"D2ab",(char*)&d2,sizeof(tpdm),addr_ab,&addr_ab);
countab++;
if ( ifull != jfull ) {
psio->write(PSIF_V2RDM_D2AA,"D2aa",(char*)&d2,sizeof(tpdm),addr_aa,&addr_aa);
countaa++;
psio->write(PSIF_V2RDM_D2BB,"D2bb",(char*)&d2,sizeof(tpdm),addr_bb,&addr_bb);
countbb++;
// ij;ji
d2.value = -1.0;
d2.k = jfull;
d2.l = ifull;
psio->write(PSIF_V2RDM_D2AA,"D2aa",(char*)&d2,sizeof(tpdm),addr_aa,&addr_aa);
countaa++;
psio->write(PSIF_V2RDM_D2BB,"D2bb",(char*)&d2,sizeof(tpdm),addr_bb,&addr_bb);
countbb++;
}
}
}
}
}
// core active; core active
for (int hi = 0; hi < nirrep_; hi++) {
for (int i = 0; i < rstcpi_[hi] + frzcpi_[hi]; i++) {
int ifull = i + pitzer_offset_full[hi];
// D2(ij; il)
for (int hj = 0; hj < nirrep_; hj++) {
for (int j = 0; j < amopi_[hj]; j++) {
int jfull = full_basis[j+pitzer_offset[hj]];
for (int l = 0; l < amopi_[hj]; l++) {
int lfull = full_basis[l+pitzer_offset[hj]];
// aa and bb pieces
double valaa = x_p[d1aoff[hj]+j*amopi_[hj]+l];
double valbb = x_p[d1boff[hj]+j*amopi_[hj]+l];
tpdm d2;
// ij;il
d2.i = ifull;
d2.j = jfull;
d2.k = ifull;
d2.l = lfull;
d2.value = valaa;
psio->write(PSIF_V2RDM_D2AA,"D2aa",(char*)&d2,sizeof(tpdm),addr_aa,&addr_aa);
countaa++;
d2.value = valbb;
psio->write(PSIF_V2RDM_D2BB,"D2bb",(char*)&d2,sizeof(tpdm),addr_bb,&addr_bb);
countbb++;
// ij;li
d2.k = lfull;
d2.l = ifull;
d2.value = -valaa;
psio->write(PSIF_V2RDM_D2AA,"D2aa",(char*)&d2,sizeof(tpdm),addr_aa,&addr_aa);
countaa++;
d2.value = -valbb;
psio->write(PSIF_V2RDM_D2BB,"D2bb",(char*)&d2,sizeof(tpdm),addr_bb,&addr_bb);
countbb++;
// ji;li
d2.i = jfull;
d2.j = ifull;
d2.value = valaa;
psio->write(PSIF_V2RDM_D2AA,"D2aa",(char*)&d2,sizeof(tpdm),addr_aa,&addr_aa);
countaa++;
d2.value = valbb;
psio->write(PSIF_V2RDM_D2BB,"D2bb",(char*)&d2,sizeof(tpdm),addr_bb,&addr_bb);
countbb++;
// ji;il
d2.k = ifull;
d2.l = lfull;
d2.value = -valaa;
psio->write(PSIF_V2RDM_D2AA,"D2aa",(char*)&d2,sizeof(tpdm),addr_aa,&addr_aa);
countaa++;
d2.value = -valbb;
psio->write(PSIF_V2RDM_D2BB,"D2bb",(char*)&d2,sizeof(tpdm),addr_bb,&addr_bb);
countbb++;
// ab (ij;il) and ba (ji;li) pieces
double valab = x_p[d1boff[hj]+j*amopi_[hj]+l];
double valba = x_p[d1aoff[hj]+j*amopi_[hj]+l];
// ij;il
d2.i = ifull;
d2.j = jfull;
d2.value = valab;
psio->write(PSIF_V2RDM_D2AB,"D2ab",(char*)&d2,sizeof(tpdm),addr_ab,&addr_ab);
countab++;
// ji;li
d2.i = jfull;
d2.j = ifull;
d2.k = lfull;
d2.l = ifull;
d2.value = valba;
psio->write(PSIF_V2RDM_D2AB,"D2ab",(char*)&d2,sizeof(tpdm),addr_ab,&addr_ab);
countab++;
}
}
}
}
}
// write the number of entries in each file
psio->write_entry(PSIF_V2RDM_D2AA,"length",(char*)&countaa,sizeof(long int));
psio->write_entry(PSIF_V2RDM_D2BB,"length",(char*)&countbb,sizeof(long int));
psio->write_entry(PSIF_V2RDM_D2AB,"length",(char*)&countab,sizeof(long int));
// it might be nice for post CASSCF codes to know what orbitals are active:
psio->write_entry(PSIF_V2RDM_D2AA,"NUMBER ACTIVE ORBITALS",(char*)&amo_,sizeof(int));
psio->write_entry(PSIF_V2RDM_D2BB,"NUMBER ACTIVE ORBITALS",(char*)&amo_,sizeof(int));
psio->write_entry(PSIF_V2RDM_D2AB,"NUMBER ACTIVE ORBITALS",(char*)&amo_,sizeof(int));
addr_aa = PSIO_ZERO;
addr_bb = PSIO_ZERO;
addr_ab = PSIO_ZERO;
for (int h = 0; h < nirrep_; h++) {
for (int i = 0; i < amopi_[h]; i++) {
int ifull = full_basis[i + pitzer_offset[h]];
psio->write(PSIF_V2RDM_D2AA,"ACTIVE ORBITALS",(char*)&ifull,sizeof(int),addr_aa,&addr_aa);
psio->write(PSIF_V2RDM_D2BB,"ACTIVE ORBITALS",(char*)&ifull,sizeof(int),addr_bb,&addr_bb);
psio->write(PSIF_V2RDM_D2AB,"ACTIVE ORBITALS",(char*)&ifull,sizeof(int),addr_ab,&addr_ab);
}
}
// it might be nice for post CASSCF codes to know what orbitals are inactive:
int inact = nfrzc_ + nrstc_;
psio->write_entry(PSIF_V2RDM_D2AA,"NUMBER INACTIVE ORBITALS",(char*)&inact,sizeof(int));
psio->write_entry(PSIF_V2RDM_D2BB,"NUMBER INACTIVE ORBITALS",(char*)&inact,sizeof(int));
psio->write_entry(PSIF_V2RDM_D2AB,"NUMBER INACTIVE ORBITALS",(char*)&inact,sizeof(int));
addr_aa = PSIO_ZERO;
addr_bb = PSIO_ZERO;
addr_ab = PSIO_ZERO;
for (int hi = 0; hi < nirrep_; hi++) {
for (int i = 0; i < rstcpi_[hi] + frzcpi_[hi]; i++) {
int ifull = i + pitzer_offset_full[hi];
psio->write(PSIF_V2RDM_D2AA,"INACTIVE ORBITALS",(char*)&ifull,sizeof(int),addr_aa,&addr_aa);
psio->write(PSIF_V2RDM_D2BB,"INACTIVE ORBITALS",(char*)&ifull,sizeof(int),addr_bb,&addr_bb);
psio->write(PSIF_V2RDM_D2AB,"INACTIVE ORBITALS",(char*)&ifull,sizeof(int),addr_ab,&addr_ab);
}
}
// close files
psio->close(PSIF_V2RDM_D2AA,1);
psio->close(PSIF_V2RDM_D2BB,1);
psio->close(PSIF_V2RDM_D2AB,1);
}
void v2RDMSolver::WriteTPDMSpinFree(){
double * x_p = x->pointer();
std::shared_ptr<PSIO> psio (new PSIO());
psio->open(PSIF_V2RDM_D2_SPIN_FREE,PSIO_OPEN_NEW);
psio_address addr = PSIO_ZERO;
long int count = 0;
// active-active part
for (int h = 0; h < nirrep_; h++) {
for (int ij_ab = 0; ij_ab < gems_ab[h]; ij_ab++) {
int i = bas_ab_sym[h][ij_ab][0];
int j = bas_ab_sym[h][ij_ab][1];
int ij_aa = ibas_aa_sym[h][i][j];
int ji_ab = ibas_ab_sym[h][j][i];
int ifull = full_basis[i];
int jfull = full_basis[j];
for (int kl_ab = 0; kl_ab < gems_ab[h]; kl_ab++) {
int k = bas_ab_sym[h][kl_ab][0];
int l = bas_ab_sym[h][kl_ab][1];
int kl_aa = ibas_aa_sym[h][k][l];
int lk_ab = ibas_ab_sym[h][l][k];
int kfull = full_basis[k];
int lfull = full_basis[l];
double val = 0.0;
val += x_p[d2aboff[h] + ij_ab*gems_ab[h] + kl_ab];
val += x_p[d2aboff[h] + ji_ab*gems_ab[h] + lk_ab];
if ( i != j && k != l ) {
int sg = 1;
if ( i > j ) sg = -1;
if ( k > l ) sg = -1;
val += sg * x_p[d2aaoff[h] + ij_aa*gems_aa[h] + kl_aa];
val += sg * x_p[d2bboff[h] + ij_aa*gems_aa[h] + kl_aa];
}
tpdm d2;
d2.i = ifull;
d2.j = jfull;
d2.k = kfull;
d2.l = lfull;
d2.value = val;
psio->write(PSIF_V2RDM_D2_SPIN_FREE,"D2",(char*)&d2,sizeof(tpdm),addr,&addr);
count++;
}
}
}
// core-core
for (int hi = 0; hi < nirrep_; hi++) {
for (int i = 0; i < rstcpi_[hi] + frzcpi_[hi]; i++) {
int ifull = i + pitzer_offset_full[hi];
for (int hj = 0; hj < nirrep_; hj++) {
for (int j = 0; j < rstcpi_[hj] + frzcpi_[hj]; j++) {
int jfull = j + pitzer_offset_full[hj];
tpdm d2;
d2.i = ifull;
d2.j = jfull;
d2.k = ifull;
d2.l = jfull;
d2.value = 2.0;
if ( ifull != jfull ) {
d2.value += 2.0;
}
psio->write(PSIF_V2RDM_D2_SPIN_FREE,"D2",(char*)&d2,sizeof(tpdm),addr,&addr);
count++;
if ( ifull != jfull ) {
// ij;ji
d2.value = -2.0;
d2.k = jfull;
d2.l = ifull;
psio->write(PSIF_V2RDM_D2_SPIN_FREE,"D2",(char*)&d2,sizeof(tpdm),addr,&addr);
count++;
}
}
}
}
}
// core active; core active
for (int hi = 0; hi < nirrep_; hi++) {
for (int i = 0; i < rstcpi_[hi] + frzcpi_[hi]; i++) {
int ifull = i + pitzer_offset_full[hi];
// D2(ij; il)
for (int hj = 0; hj < nirrep_; hj++) {
for (int j = 0; j < amopi_[hj]; j++) {
int jfull = full_basis[j+pitzer_offset[hj]];
for (int l = 0; l < amopi_[hj]; l++) {
int lfull = full_basis[l+pitzer_offset[hj]];
// aa and bb pieces
double valaa = x_p[d1aoff[hj]+j*amopi_[hj]+l];
double valbb = x_p[d1boff[hj]+j*amopi_[hj]+l];
// ab (ij;il) and ba (ji;li) pieces
double valab = x_p[d1boff[hj]+j*amopi_[hj]+l];
double valba = x_p[d1aoff[hj]+j*amopi_[hj]+l];
tpdm d2;
// ij;il
d2.i = ifull;
d2.j = jfull;
d2.k = ifull;
d2.l = lfull;
d2.value = valaa + valbb + valab + valba;
psio->write(PSIF_V2RDM_D2_SPIN_FREE,"D2",(char*)&d2,sizeof(tpdm),addr,&addr);
count++;
// ij;li
d2.k = lfull;
d2.l = ifull;
d2.value = - valaa - valbb;
psio->write(PSIF_V2RDM_D2_SPIN_FREE,"D2",(char*)&d2,sizeof(tpdm),addr,&addr);
count++;
// ji;li
d2.i = jfull;
d2.j = ifull;
d2.value = valaa + valbb + valab + valba;
psio->write(PSIF_V2RDM_D2_SPIN_FREE,"D2",(char*)&d2,sizeof(tpdm),addr,&addr);
count++;
// ji;il
d2.k = ifull;
d2.l = lfull;
d2.value = - valaa - valbb;
psio->write(PSIF_V2RDM_D2_SPIN_FREE,"D2",(char*)&d2,sizeof(tpdm),addr,&addr);
count++;
}
}
}
}
}
// write the number of entries in each file
psio->write_entry(PSIF_V2RDM_D2_SPIN_FREE,"length",(char*)&count,sizeof(long int));
// it might be nice for post CASSCF codes to know what orbitals are active:
psio->write_entry(PSIF_V2RDM_D2_SPIN_FREE,"NUMBER ACTIVE ORBITALS",(char*)&amo_,sizeof(int));
addr = PSIO_ZERO;
for (int h = 0; h < nirrep_; h++) {
for (int i = 0; i < amopi_[h]; i++) {
int ifull = full_basis[i + pitzer_offset[h]];
psio->write(PSIF_V2RDM_D2_SPIN_FREE,"ACTIVE ORBITALS",(char*)&ifull,sizeof(int),addr,&addr);
}
}
// it might be nice for post CASSCF codes to know what orbitals are inactive:
int inact = nfrzc_ + nrstc_;
psio->write_entry(PSIF_V2RDM_D2_SPIN_FREE,"NUMBER INACTIVE ORBITALS",(char*)&inact,sizeof(int));
addr = PSIO_ZERO;
for (int hi = 0; hi < nirrep_; hi++) {
for (int i = 0; i < rstcpi_[hi] + frzcpi_[hi]; i++) {
int ifull = i + pitzer_offset_full[hi];
psio->write(PSIF_V2RDM_D2_SPIN_FREE,"INACTIVE ORBITALS",(char*)&ifull,sizeof(int),addr,&addr);
}
}
// close file
psio->close(PSIF_V2RDM_D2_SPIN_FREE,1);
}
void v2RDMSolver::WriteActiveTPDM(){
double * x_p = x->pointer();
std::shared_ptr<PSIO> psio (new PSIO());
psio->open(PSIF_V2RDM_D2AA,PSIO_OPEN_NEW);
psio->open(PSIF_V2RDM_D2BB,PSIO_OPEN_NEW);
psio->open(PSIF_V2RDM_D2AB,PSIO_OPEN_NEW);
psio_address addr_aa = PSIO_ZERO;
psio_address addr_bb = PSIO_ZERO;
psio_address addr_ab = PSIO_ZERO;
long int countaa = 0;
long int countbb = 0;
long int countab = 0;
// active-active part
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 valab = x_p[d2aboff[h] + ij*gems_ab[h] + kl];
tpdm d2;
d2.i = ifull;
d2.j = jfull;
d2.k = kfull;
d2.l = lfull;
d2.value = valab;
psio->write(PSIF_V2RDM_D2AB,"D2ab",(char*)&d2,sizeof(tpdm),addr_ab,&addr_ab);
countab++;
if ( i != j && k != l ) {
int ija = ibas_aa_sym[h][i][j];
int kla = ibas_aa_sym[h][k][l];
int sij = i < j ? 1 : -1;
int skl = k < l ? 1 : -1;
double valaa = sij * skl * x_p[d2aaoff[h] + ija*gems_aa[h] + kla];
double valbb = sij * skl * x_p[d2bboff[h] + ija*gems_aa[h] + kla];
d2.value = valaa;
psio->write(PSIF_V2RDM_D2AA,"D2aa",(char*)&d2,sizeof(tpdm),addr_aa,&addr_aa);
countaa++;
d2.value = valbb;
psio->write(PSIF_V2RDM_D2BB,"D2bb",(char*)&d2,sizeof(tpdm),addr_bb,&addr_bb);
countbb++;
}
}
}
}
// write the number of entries in each file
psio->write_entry(PSIF_V2RDM_D2AA,"length",(char*)&countaa,sizeof(long int));
psio->write_entry(PSIF_V2RDM_D2BB,"length",(char*)&countbb,sizeof(long int));
psio->write_entry(PSIF_V2RDM_D2AB,"length",(char*)&countab,sizeof(long int));
// close files
psio->close(PSIF_V2RDM_D2AA,1);
psio->close(PSIF_V2RDM_D2BB,1);
psio->close(PSIF_V2RDM_D2AB,1);
}
void v2RDMSolver::ReadTPDM(){
std::shared_ptr<PSIO> psio (new PSIO());
if ( !psio->exists(PSIF_V2RDM_D2AB) ) return;
if ( !psio->exists(PSIF_V2RDM_D2AA) ) return;
if ( !psio->exists(PSIF_V2RDM_D2BB) ) return;
//Ca_->print();
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));
psio_address addr_aa = PSIO_ZERO;
psio_address addr_bb = PSIO_ZERO;
psio_address addr_ab = PSIO_ZERO;
// ab
psio->open(PSIF_V2RDM_D2AB,PSIO_OPEN_OLD);
long int nab;
psio->read_entry(PSIF_V2RDM_D2AB,"length",(char*)&nab,sizeof(long int));
for (int n = 0; n < nab; n++) {
tpdm d2;
psio->read(PSIF_V2RDM_D2AB,"D2ab",(char*)&d2,sizeof(tpdm),addr_ab,&addr_ab);
int i = d2.i;
int j = d2.j;
int k = d2.k;
int l = d2.l;
long int id = i*nmo_*nmo_*nmo_+j*nmo_*nmo_+k*nmo_+l;
D2ab[id] = d2.value;
}
psio->close(PSIF_V2RDM_D2AB,1);
// aa
psio->open(PSIF_V2RDM_D2AA,PSIO_OPEN_OLD);
long int naa;
psio->read_entry(PSIF_V2RDM_D2AA,"length",(char*)&naa,sizeof(long int));
for (int n = 0; n < naa; n++) {
tpdm d2;
psio->read(PSIF_V2RDM_D2AA,"D2aa",(char*)&d2,sizeof(tpdm),addr_aa,&addr_aa);
int i = d2.i;
int j = d2.j;
int k = d2.k;
int l = d2.l;
long int id = i*nmo_*nmo_*nmo_+j*nmo_*nmo_+k*nmo_+l;
D2aa[id] = d2.value;
}
psio->close(PSIF_V2RDM_D2AA,1);
// bb
psio->open(PSIF_V2RDM_D2BB,PSIO_OPEN_OLD);
long int nbb;
psio->read_entry(PSIF_V2RDM_D2BB,"length",(char*)&nbb,sizeof(long int));
for (int n = 0; n < nbb; n++) {
tpdm d2;
psio->read(PSIF_V2RDM_D2BB,"D2bb",(char*)&d2,sizeof(tpdm),addr_bb,&addr_bb);
int i = d2.i;
int j = d2.j;
int k = d2.k;
int l = d2.l;
long int id = i*nmo_*nmo_*nmo_+j*nmo_*nmo_+k*nmo_+l;
D2bb[id] = d2.value;
}
psio->close(PSIF_V2RDM_D2BB,1);
// check traces:
double traa = 0.0;
double trbb = 0.0;
double trab = 0.0;
for (int i = 0; i < nmo_; i++) {
for (int j = 0; j < nmo_; j++) {
traa += D2aa[i*nmo_*nmo_*nmo_+j*nmo_*nmo_+i*nmo_+j];
trbb += D2bb[i*nmo_*nmo_*nmo_+j*nmo_*nmo_+i*nmo_+j];
trab += D2ab[i*nmo_*nmo_*nmo_+j*nmo_*nmo_+i*nmo_+j];
}
}
printf(" tr(d2aa) = %20.12lf\n",traa); fflush(stdout);
printf(" tr(d2bb) = %20.12lf\n",trbb); fflush(stdout);
printf(" tr(d2ab) = %20.12lf\n",trab); fflush(stdout);
double * Da = (double*)malloc(nmo_*nmo_*sizeof(double));
double * Db = (double*)malloc(nmo_*nmo_*sizeof(double));
memset((void*)Da,'\0',nmo_*nmo_*sizeof(double));
memset((void*)Db,'\0',nmo_*nmo_*sizeof(double));
double tra = 0.0;
double trb = 0.0;
for (int i = 0; i < nmo_; i++) {
for (int j = 0; j < nmo_; j++) {
double duma = 0.0;
double dumb = 0.0;
for (int k = 0; k < nmo_; k++) {
duma += D2ab[i*nmo_*nmo_*nmo_+k*nmo_*nmo_+j*nmo_+k];
duma += D2aa[i*nmo_*nmo_*nmo_+k*nmo_*nmo_+j*nmo_+k];
dumb += D2ab[k*nmo_*nmo_*nmo_+i*nmo_*nmo_+k*nmo_+j];
dumb += D2bb[i*nmo_*nmo_*nmo_+k*nmo_*nmo_+j*nmo_+k];
}
Da[i*nmo_+j] = 1.0/(nalpha_+nbeta_-1.0) * duma;
Db[i*nmo_+j] = 1.0/(nalpha_+nbeta_-1.0) * dumb;
if ( i == j ) {
tra += Da[i*nmo_+j];
trb += Db[i*nmo_+j];
}
}
}
printf(" tr(da) = %20.12lf\n",tra); fflush(stdout);
printf(" tr(db) = %20.12lf\n",trb); fflush(stdout);
// check energy:
double en2 = 0.0;
for (int i = 0; i < nmo_; i++) {
for (int j = 0; j < nmo_; j++) {
for (int k = 0; k < nmo_; k++) {
for (int l = 0; l < nmo_; l++) {
double eri = C_DDOT(nQ_,Qmo_ + INDEX(i,k),(nmo_-nfrzv_)*(nmo_-nfrzv_+1)/2,Qmo_+INDEX(j,l),(nmo_-nfrzv_)*(nmo_-nfrzv_+1)/2);
en2 += eri * D2ab[i*nmo_*nmo_*nmo_+j*nmo_*nmo_+k*nmo_+l];
en2 += 0.5 * eri * D2aa[i*nmo_*nmo_*nmo_+j*nmo_*nmo_+k*nmo_+l];
en2 += 0.5 * eri * D2bb[i*nmo_*nmo_*nmo_+j*nmo_*nmo_+k*nmo_+l];
}
}
}
}
std::shared_ptr<MintsHelper> mints(new MintsHelper(reference_wavefunction_));
SharedMatrix K1 (new Matrix(mints->so_potential()));
K1->add(mints->so_kinetic());
K1->transform(Ca_);
double en1 = 0.0;
long int offset = 0;
long int offset2 = 0;
for (int h = 0; h < nirrep_; h++) {
for (int i = 0; i < nmopi_[h]; i++) {
int ifull = i + offset;
for (int j = 0; j < nmopi_[h]; j++) {
int jfull = j + offset;
en1 += oei_full_sym_[offset2 + INDEX(i,j)] * Da[ifull*nmo_+jfull];
en1 += oei_full_sym_[offset2 + INDEX(i,j)] * Db[ifull*nmo_+jfull];
//en1 += K1->pointer(h)[i][j] * Da[ifull*nmo_+jfull];
//en1 += K1->pointer(h)[i][j] * Db[ifull*nmo_+jfull];
}
}
offset += nmopi_[h] - frzvpi_[h];
offset2 += ( nmopi_[h] - frzvpi_[h] ) * ( nmopi_[h] - frzvpi_[h] + 1 ) / 2;
}
printf("%20.12lf %20.12lf %20.12lf %20.12lf\n",en1,en2,enuc_,en1+en2+enuc_);
free(D2aa);
free(D2bb);
free(D2ab);
free(Da);
free(Db);
}
}} //end namespaces