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set_spinblock_components.C
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set_spinblock_components.C
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/*
Developed by Sandeep Sharma and Garnet K.-L. Chan, 2012
Copyright (c) 2012, Garnet K.-L. Chan
This program is integrated in Molpro with the permission of
Sandeep Sharma and Garnet K.-L. Chan
*/
#include "perturb.h"
#include "spinblock.h"
namespace SpinAdapted{
//-----------------------------------------------------------------------------------------------------------------------------------------------------------
void SpinBlock::setstoragetype(Storagetype st)
{
if (st == LOCAL_STORAGE)
{
localstorage = true;
if (has(CRE))
set_op_array(CRE)->set_local() = true;
if (has(DES))
set_op_array(DES)->set_local() = true;
if (has(CRE_DES))
set_op_array(CRE_DES)->set_local() = true;
if (has(DES_CRE))
set_op_array(DES_CRE)->set_local() = true;
if (has(CRE_CRE))
set_op_array(CRE_CRE)->set_local() = true;
if (has(DES_DES))
set_op_array(DES_DES)->set_local() = true;
if (has(DES_DESCOMP))
set_op_array(DES_DESCOMP)->set_local() = true;
if (has(CRE_CRECOMP))
set_op_array(CRE_CRECOMP)->set_local() = true;
if (has(CRE_DESCOMP))
set_op_array(CRE_DESCOMP)->set_local() = true;
if (has(DES_CRECOMP))
set_op_array(DES_CRECOMP)->set_local() = true;
if (has(CRE_CRE_DESCOMP))
set_op_array(CRE_CRE_DESCOMP)->set_local() = true;
if (has(CRE_DES_DESCOMP))
set_op_array(CRE_DES_DESCOMP)->set_local() = true;
// NPDM
if (has(RI_3INDEX))
set_op_array(RI_3INDEX)->set_local() = true;
if (has(RI_4INDEX))
set_op_array(RI_4INDEX)->set_local() = true;
if (has(CRE_CRE_DES))
set_op_array(CRE_CRE_DES)->set_local() = true;
if (has(CRE_DES_DES))
set_op_array(CRE_DES_DES)->set_local() = true;
if (has(CRE_DES_CRE))
set_op_array(CRE_DES_CRE)->set_local() = true;
if (has(CRE_CRE_CRE))
set_op_array(CRE_CRE_CRE)->set_local() = true;
// 4PDM
if (has(DES_CRE_DES))
set_op_array(DES_CRE_DES)->set_local() = true;
if (has(DES_DES_CRE))
set_op_array(DES_DES_CRE)->set_local() = true;
if (has(DES_CRE_CRE))
set_op_array(DES_CRE_CRE)->set_local() = true;
if (has(DES_DES_DES))
set_op_array(DES_DES_DES)->set_local() = true;
if (has(CRE_CRE_DES_DES))
set_op_array(CRE_CRE_DES_DES)->set_local() = true;
if (has(CRE_DES_CRE_DES))
set_op_array(CRE_DES_CRE_DES)->set_local() = true;
if (has(CRE_DES_DES_CRE))
set_op_array(CRE_DES_DES_CRE)->set_local() = true;
if (has(CRE_DES_DES_DES))
set_op_array(CRE_DES_DES_DES)->set_local() = true;
if (has(CRE_CRE_CRE_DES))
set_op_array(CRE_CRE_CRE_DES)->set_local() = true;
if (has(CRE_CRE_DES_CRE))
set_op_array(CRE_CRE_DES_CRE)->set_local() = true;
if (has(CRE_DES_CRE_CRE))
set_op_array(CRE_DES_CRE_CRE)->set_local() = true;
if (has(CRE_CRE_CRE_CRE))
set_op_array(CRE_CRE_CRE_CRE)->set_local() = true;
//mps_nevpt2
if (has(CDD_CRE_DESCOMP))
set_op_array(CDD_CRE_DESCOMP)->set_local() = true;
if (has(CDD_DES_DESCOMP))
set_op_array(CDD_DES_DESCOMP)->set_local() = true;
if (has(CCD_CRE_DESCOMP))
set_op_array(CCD_CRE_DESCOMP)->set_local() = true;
if (has(CCD_CRE_CRECOMP))
set_op_array(CCD_CRE_CRECOMP)->set_local() = true;
}
else if (st == DISTRIBUTED_STORAGE)
{
localstorage = false;
if (has(CRE))
set_op_array(CRE)->set_local() = false;
if (has(DES))
set_op_array(DES)->set_local() = false;
if (has(CRE_DES))
set_op_array(CRE_DES)->set_local() = false;
if (has(DES_CRE))
set_op_array(DES_CRE)->set_local() = false;
if (has(CRE_CRE))
set_op_array(CRE_CRE)->set_local() = false;
if (has(DES_DES))
set_op_array(DES_DES)->set_local() = false;
if (has(DES_DESCOMP))
set_op_array(DES_DESCOMP)->set_local() = false;
if (has(CRE_CRECOMP))
set_op_array(CRE_CRECOMP)->set_local() = false;
if (has(CRE_DESCOMP))
set_op_array(CRE_DESCOMP)->set_local() = false;
if (has(DES_CRECOMP))
set_op_array(DES_CRECOMP)->set_local() = false;
if (has(CRE_CRE_DESCOMP))
set_op_array(CRE_CRE_DESCOMP)->set_local() = false;
if (has(CRE_DES_DESCOMP))
set_op_array(CRE_DES_DESCOMP)->set_local() = false;
// NPDM
if (has(RI_3INDEX))
set_op_array(RI_3INDEX)->set_local() = false;
if (has(RI_4INDEX))
set_op_array(RI_4INDEX)->set_local() = false;
if (has(CRE_CRE_DES))
set_op_array(CRE_CRE_DES)->set_local() = false;
if (has(CRE_DES_DES))
set_op_array(CRE_DES_DES)->set_local() = false;
if (has(CRE_DES_CRE))
set_op_array(CRE_DES_CRE)->set_local() = false;
if (has(CRE_CRE_CRE))
set_op_array(CRE_CRE_CRE)->set_local() = false;
// 4PDM
if (has(DES_CRE_DES))
set_op_array(DES_CRE_DES)->set_local() = false;
if (has(DES_DES_CRE))
set_op_array(DES_DES_CRE)->set_local() = false;
if (has(DES_CRE_CRE))
set_op_array(DES_CRE_CRE)->set_local() = false;
if (has(DES_DES_DES))
set_op_array(DES_DES_DES)->set_local() = false;
if (has(CRE_CRE_DES_DES))
set_op_array(CRE_CRE_DES_DES)->set_local() = false;
if (has(CRE_DES_CRE_DES))
set_op_array(CRE_DES_CRE_DES)->set_local() = false;
if (has(CRE_DES_DES_CRE))
set_op_array(CRE_DES_DES_CRE)->set_local() = false;
if (has(CRE_DES_DES_DES))
set_op_array(CRE_DES_DES_DES)->set_local() = false;
if (has(CRE_CRE_CRE_DES))
set_op_array(CRE_CRE_CRE_DES)->set_local() = false;
if (has(CRE_CRE_DES_CRE))
set_op_array(CRE_CRE_DES_CRE)->set_local() = false;
if (has(CRE_DES_CRE_CRE))
set_op_array(CRE_DES_CRE_CRE)->set_local() = false;
if (has(CRE_CRE_CRE_CRE))
set_op_array(CRE_CRE_CRE_CRE)->set_local() = false;
//mps_nevpt2
if (has(CDD_CRE_DESCOMP))
set_op_array(CDD_CRE_DESCOMP)->set_local() = false;
if (has(CDD_DES_DESCOMP))
set_op_array(CDD_DES_DESCOMP)->set_local() = false;
if (has(CCD_CRE_DESCOMP))
set_op_array(CCD_CRE_DESCOMP)->set_local() = false;
if (has(CCD_CRE_CRECOMP))
set_op_array(CCD_CRE_CRECOMP)->set_local() = false;
}
//this is needed for onepdm generation, the system block all the cre are local
//and on the environment block all the cre are distributed, this way in multiple
//processor runs, we can generate all O_{ij} elements of onepdm where i is on
//the system and j is on the environment
else if (st == DISTRIBUTED_STORAGE_FOR_ONEPDM)
{
if ( dmrginp.new_npdm_code() && !dmrginp.nevpt2() ) assert(false);
localstorage = false;
if (has(CRE))
set_op_array(CRE)->set_local() = true;
if (has(DES))
set_op_array(DES)->set_local() = true;
if (has(CRE_DES))
set_op_array(CRE_DES)->set_local() = false;
if (has(CRE_CRE))
set_op_array(CRE_CRE)->set_local() = false;
if (has(DES_DESCOMP))
set_op_array(DES_DESCOMP)->set_local() = false;
if (has(CRE_DESCOMP))
set_op_array(CRE_DESCOMP)->set_local() = false;
if (has(CRE_CRE_DESCOMP))
set_op_array(CRE_CRE_DESCOMP)->set_local() = false;
}
}
//-----------------------------------------------------------------------------------------------------------------------------------------------------------
boost::shared_ptr<Op_component_base> make_new_op(const opTypes &optype, const bool &is_core)
{
boost::shared_ptr<Op_component_base> ret;
switch(optype)
{
case CRE:
ret = boost::shared_ptr<Op_component<Cre> >(new Op_component<Cre>(is_core));
break;
case DES:
ret = boost::shared_ptr<Op_component<Des> >(new Op_component<Des>(is_core));
break;
case CRE_DES:
ret = boost::shared_ptr<Op_component<CreDes> >(new Op_component<CreDes>(is_core));
break;
case DES_CRE:
ret = boost::shared_ptr<Op_component<DesCre> >(new Op_component<DesCre>(is_core));
break;
case CRE_CRE:
ret = boost::shared_ptr<Op_component<CreCre> >(new Op_component<CreCre>(is_core));
break;
case DES_DES:
ret = boost::shared_ptr<Op_component<DesDes> >(new Op_component<DesDes>(is_core));
break;
case CRE_DESCOMP:
ret = boost::shared_ptr<Op_component<CreDesComp> >(new Op_component<CreDesComp>(is_core));
break;
case DES_CRECOMP:
ret = boost::shared_ptr<Op_component<DesCreComp> >(new Op_component<DesCreComp>(is_core));
break;
case DES_DESCOMP:
ret = boost::shared_ptr<Op_component<DesDesComp> >(new Op_component<DesDesComp>(is_core));
break;
case CRE_CRECOMP:
ret = boost::shared_ptr<Op_component<CreCreComp> >(new Op_component<CreCreComp>(is_core));
break;
case CRE_CRE_DESCOMP:
ret = boost::shared_ptr<Op_component<CreCreDesComp> >(new Op_component<CreCreDesComp>(is_core));
break;
case CRE_DES_DESCOMP:
ret = boost::shared_ptr<Op_component<CreDesDesComp> >(new Op_component<CreDesDesComp>(is_core));
break;
case HAM:
ret = boost::shared_ptr<Op_component<Ham> >(new Op_component<Ham>(is_core));
break;
case OVERLAP:
ret = boost::shared_ptr<Op_component<Overlap> >(new Op_component<Overlap>(is_core));
break;
// NPDM
case RI_3INDEX:
ret = boost::shared_ptr<Op_component<RI3index> >(new Op_component<RI3index>(is_core));
break;
case RI_4INDEX:
ret = boost::shared_ptr<Op_component<RI4index> >(new Op_component<RI4index>(is_core));
break;
case CRE_CRE_DES:
ret = boost::shared_ptr<Op_component<CreCreDes> >(new Op_component<CreCreDes>(is_core));
break;
case CRE_DES_DES:
ret = boost::shared_ptr<Op_component<CreDesDes> >(new Op_component<CreDesDes>(is_core));
break;
case CRE_DES_CRE:
ret = boost::shared_ptr<Op_component<CreDesCre> >(new Op_component<CreDesCre>(is_core));
break;
case CRE_CRE_CRE:
ret = boost::shared_ptr<Op_component<CreCreCre> >(new Op_component<CreCreCre>(is_core));
break;
// 4PDM
case DES_CRE_DES:
ret = boost::shared_ptr<Op_component<DesCreDes> >(new Op_component<DesCreDes>(is_core));
break;
case DES_DES_CRE:
ret = boost::shared_ptr<Op_component<DesDesCre> >(new Op_component<DesDesCre>(is_core));
break;
case DES_CRE_CRE:
ret = boost::shared_ptr<Op_component<DesCreCre> >(new Op_component<DesCreCre>(is_core));
break;
case DES_DES_DES:
ret = boost::shared_ptr<Op_component<DesDesDes> >(new Op_component<DesDesDes>(is_core));
break;
case CRE_CRE_DES_DES:
ret = boost::shared_ptr<Op_component<CreCreDesDes> >(new Op_component<CreCreDesDes>(is_core));
break;
case CRE_DES_CRE_DES:
ret = boost::shared_ptr<Op_component<CreDesCreDes> >(new Op_component<CreDesCreDes>(is_core));
break;
case CRE_DES_DES_CRE:
ret = boost::shared_ptr<Op_component<CreDesDesCre> >(new Op_component<CreDesDesCre>(is_core));
break;
case CRE_DES_DES_DES:
ret = boost::shared_ptr<Op_component<CreDesDesDes> >(new Op_component<CreDesDesDes>(is_core));
break;
case CRE_CRE_CRE_DES:
ret = boost::shared_ptr<Op_component<CreCreCreDes> >(new Op_component<CreCreCreDes>(is_core));
break;
case CRE_CRE_DES_CRE:
ret = boost::shared_ptr<Op_component<CreCreDesCre> >(new Op_component<CreCreDesCre>(is_core));
break;
case CRE_DES_CRE_CRE:
ret = boost::shared_ptr<Op_component<CreDesCreCre> >(new Op_component<CreDesCreCre>(is_core));
break;
case CRE_CRE_CRE_CRE:
ret = boost::shared_ptr<Op_component<CreCreCreCre> >(new Op_component<CreCreCreCre>(is_core));
break;
case CDD_SUM:
ret = boost::shared_ptr<Op_component<CDD_sum> >(new Op_component<CDD_sum>(is_core));
break;
case CDD_CRE_DESCOMP:
ret = boost::shared_ptr<Op_component<CDD_CreDesComp> >(new Op_component<CDD_CreDesComp>(is_core));
break;
case CDD_DES_DESCOMP:
ret = boost::shared_ptr<Op_component<CDD_DesDesComp> >(new Op_component<CDD_DesDesComp>(is_core));
break;
case CCD_SUM:
ret = boost::shared_ptr<Op_component<CCD_sum> >(new Op_component<CCD_sum>(is_core));
break;
case CCD_CRE_DESCOMP:
ret = boost::shared_ptr<Op_component<CCD_CreDesComp> >(new Op_component<CCD_CreDesComp>(is_core));
break;
case CCD_CRE_CRECOMP:
ret = boost::shared_ptr<Op_component<CCD_CreCreComp> >(new Op_component<CCD_CreCreComp>(is_core));
break;
default:
assert(false);
break;
}
return ret;
}
//-----------------------------------------------------------------------------------------------------------------------------------------------------------
//this is used for the dot block
void SpinBlock::default_op_components(bool complementary_, bool implicitTranspose)
{
// New version of NPDM code not yet working with implicit transposes
if ( dmrginp.new_npdm_code() ) implicitTranspose = false;
if ( !dmrginp.doimplicitTranspose() ) implicitTranspose = false; //this is usually used for testing
complementary = complementary_;
normal = !complementary_;
this->direct = false;
this->loopblock = true;
//TODO
if(dmrginp.calc_type() == MPS_NEVPT)
{
ops[CRE] = make_new_op(CRE, true);
ops[DES] = make_new_op(DES, true);
ops[OVERLAP] = make_new_op(OVERLAP, true);
if(this->nonactive_orb()[0] >= (dmrginp.spinAdapted()? dmrginp.core_size()+dmrginp.act_size(): (dmrginp.core_size()+dmrginp.act_size())*2)){
// ops[CRE_DES] = make_new_op(CRE_DES, true);
// ops[DES_DES] = make_new_op(DES_DES, true);
ops[CDD_CRE_DESCOMP] = make_new_op(CDD_CRE_DESCOMP, true);
ops[CDD_DES_DESCOMP] = make_new_op(CDD_DES_DESCOMP, true);
ops[CDD_SUM] = make_new_op(CDD_SUM, true);
}
else{
// ops[CRE_DES] = make_new_op(CRE_DES, true);
// ops[DES_DES] = make_new_op(DES_DES, true);
ops[CCD_CRE_DESCOMP] = make_new_op(CCD_CRE_DESCOMP, true);
ops[CCD_CRE_CRECOMP] = make_new_op(CCD_CRE_CRECOMP, true);
ops[CCD_SUM] = make_new_op(CCD_SUM, true);
}
return;
}
//for a dot operator generate all possible operators
//they are not rigorously needed in all possible scenarios, e.g. not needed
//for hubbard model. But they are so cheap that there is no need to have special
//cases
ops[CRE] = make_new_op(CRE, true);
ops[CRE_CRE_DESCOMP] = make_new_op(CRE_CRE_DESCOMP, true);
if (!implicitTranspose) {
ops[DES] = make_new_op(DES, true);
ops[CRE_DES_DESCOMP] = make_new_op(CRE_DES_DESCOMP, true);
ops[DES_CRE] = make_new_op(DES_CRE, true);
ops[DES_CRECOMP] = make_new_op(DES_CRECOMP, true);
ops[DES_DES] = make_new_op(DES_DES, true);
ops[CRE_CRECOMP] = make_new_op(CRE_CRECOMP, true);
}
ops[HAM] = make_new_op(HAM, true);
ops[OVERLAP] = make_new_op(OVERLAP, true);
ops[CRE_DES] = make_new_op(CRE_DES, true);
ops[CRE_CRE] = make_new_op(CRE_CRE, true);
ops[CRE_DESCOMP] = make_new_op(CRE_DESCOMP, true);
ops[DES_DESCOMP] = make_new_op(DES_DESCOMP, true);
if ( dmrginp.new_npdm_code() ) {
if (dmrginp.npdm_generate() == true)
{
//Now it is generating environment block for the npdm sweep.
//On environment block, the number of indices of operators are less than
//the order of pdm.
ops[RI_3INDEX] = make_new_op(RI_3INDEX, true);
ops[RI_4INDEX] = make_new_op(RI_4INDEX, true);
if ( (dmrginp.calc_type() == THREEPDM) ||
(dmrginp.calc_type() == RESTART_THREEPDM) ||
(dmrginp.calc_type() == TRANSITION_THREEPDM) ||
(dmrginp.calc_type() == RESTART_T_THREEPDM) ||
(dmrginp.calc_type() == FOURPDM) ||
(dmrginp.calc_type() == RESTART_FOURPDM) ||
(dmrginp.calc_type() == NEVPT2PDM) ||
(dmrginp.calc_type() == RESTART_NEVPT2PDM) ) {
ops[DES_CRE] = make_new_op(DES_CRE, true);
}
if ( (dmrginp.calc_type() == FOURPDM) ||
(dmrginp.calc_type() == RESTART_FOURPDM) ||
(dmrginp.calc_type() == NEVPT2PDM) ||
(dmrginp.calc_type() == RESTART_NEVPT2PDM) ) {
ops[CRE_CRE_CRE] = make_new_op(CRE_CRE_CRE, true);
ops[CRE_DES_DES] = make_new_op(CRE_DES_DES, true);
ops[CRE_CRE_DES] = make_new_op(CRE_CRE_DES, true);
ops[CRE_DES_CRE] = make_new_op(CRE_DES_CRE, true);
ops[DES_CRE_DES] = make_new_op(DES_CRE_DES, true);
ops[DES_DES_CRE] = make_new_op(DES_DES_CRE, true);
ops[DES_CRE_CRE] = make_new_op(DES_CRE_CRE, true);
ops[DES_DES_DES] = make_new_op(DES_DES_DES, true);
}
}
else{
ops[RI_3INDEX] = make_new_op(RI_3INDEX, true);
ops[RI_4INDEX] = make_new_op(RI_4INDEX, true);
if ( (dmrginp.calc_type() == THREEPDM) ||
(dmrginp.calc_type() == RESTART_THREEPDM) ||
(dmrginp.calc_type() == TRANSITION_THREEPDM) ||
(dmrginp.calc_type() == RESTART_T_THREEPDM) ||
(dmrginp.calc_type() == FOURPDM) ||
(dmrginp.calc_type() == RESTART_FOURPDM) ||
(dmrginp.calc_type() == NEVPT2PDM) ||
(dmrginp.calc_type() == RESTART_NEVPT2PDM) ) {
ops[DES_CRE] = make_new_op(DES_CRE, true);
ops[CRE_CRE_CRE] = make_new_op(CRE_CRE_CRE, true);
ops[CRE_DES_DES] = make_new_op(CRE_DES_DES, true);
ops[CRE_CRE_DES] = make_new_op(CRE_CRE_DES, true);
ops[CRE_DES_CRE] = make_new_op(CRE_DES_CRE, true);
}
if ( (dmrginp.calc_type() == TRANSITION_THREEPDM) ||
(dmrginp.calc_type() == RESTART_T_THREEPDM) ||
(dmrginp.calc_type() == FOURPDM) ||
(dmrginp.calc_type() == RESTART_FOURPDM) ||
(dmrginp.calc_type() == NEVPT2PDM) ||
(dmrginp.calc_type() == RESTART_NEVPT2PDM) ) {
ops[DES_CRE_DES] = make_new_op(DES_CRE_DES, true);
ops[DES_DES_CRE] = make_new_op(DES_DES_CRE, true);
ops[DES_CRE_CRE] = make_new_op(DES_CRE_CRE, true);
ops[DES_DES_DES] = make_new_op(DES_DES_DES, true);
}
if ( (dmrginp.calc_type() == FOURPDM) ||
(dmrginp.calc_type() == RESTART_FOURPDM) ||
(dmrginp.calc_type() == NEVPT2PDM) ||
(dmrginp.calc_type() == RESTART_NEVPT2PDM) ) {
ops[CRE_CRE_DES_DES] = make_new_op(CRE_CRE_DES_DES, true);
ops[CRE_DES_CRE_DES] = make_new_op(CRE_DES_CRE_DES, true);
ops[CRE_DES_DES_CRE] = make_new_op(CRE_DES_DES_CRE, true);
ops[CRE_DES_DES_DES] = make_new_op(CRE_DES_DES_DES, true);
ops[CRE_CRE_CRE_DES] = make_new_op(CRE_CRE_CRE_DES, true);
ops[CRE_CRE_DES_CRE] = make_new_op(CRE_CRE_DES_CRE, true);
ops[CRE_DES_CRE_CRE] = make_new_op(CRE_DES_CRE_CRE, true);
ops[CRE_CRE_CRE_CRE] = make_new_op(CRE_CRE_CRE_CRE, true);
}
}
}
}
//-----------------------------------------------------------------------------------------------------------------------------------------------------------
void SpinBlock::set_big_components()
{
setstoragetype(DISTRIBUTED_STORAGE);
if(dmrginp.calc_type() == MPS_NEVPT)
{
if(this->nonactive_orb()[0] >= (dmrginp.spinAdapted()? dmrginp.core_size()+dmrginp.act_size(): (dmrginp.core_size()+dmrginp.act_size())*2)){
ops[CDD_SUM] = make_new_op(CDD_SUM, false);
}
else{
ops[CCD_SUM] = make_new_op(CCD_SUM, false);
}
return;
}
else
ops[HAM] = make_new_op(HAM, false);
}
//-----------------------------------------------------------------------------------------------------------------------------------------------------------
void SpinBlock::default_op_components(bool direct, SpinBlock& lBlock, SpinBlock& rBlock, bool haveNormops, bool haveCompops, bool implicitTranspose)
{
// New version of NPDM code not yet working with implicit transposes
if ( dmrginp.new_npdm_code() ) implicitTranspose = false;
if ( !dmrginp.doimplicitTranspose() ) implicitTranspose = false; //this is usually used for testing
this->direct = direct;
if (lBlock.is_complementary() || rBlock.is_complementary()) {
this->complementary = true;
this->normal = false;
} else {
this->complementary = false;
this->normal = true;
}
if (haveNormops)
this->loopblock = true;
else
this->loopblock = false;
// Not direct
//------------------
if (!is_direct()) {
if(dmrginp.calc_type() == MPS_NEVPT)
{
ops[CRE] = make_new_op(CRE, true);
ops[DES] = make_new_op(DES, true);
ops[OVERLAP] = make_new_op(OVERLAP, true);
if(lBlock.nonactive_orb()[0] >= (dmrginp.spinAdapted()? dmrginp.core_size()+dmrginp.act_size(): (dmrginp.core_size()+dmrginp.act_size())*2)){
// ops[CRE_DES] = make_new_op(CRE_DES, true);
// ops[DES_DES] = make_new_op(DES_DES, true);
ops[CDD_CRE_DESCOMP] = make_new_op(CDD_CRE_DESCOMP, true);
ops[CDD_DES_DESCOMP] = make_new_op(CDD_DES_DESCOMP, true);
ops[CDD_SUM] = make_new_op(CDD_SUM, true);
}
else{
// ops[CRE_DES] = make_new_op(CRE_DES, true);
// ops[DES_DES] = make_new_op(DES_DES, true);
ops[CCD_CRE_DESCOMP] = make_new_op(CCD_CRE_DESCOMP, true);
ops[CCD_CRE_CRECOMP] = make_new_op(CCD_CRE_CRECOMP, true);
ops[CCD_SUM] = make_new_op(CCD_SUM, true);
}
return;
}
if ( dmrginp.new_npdm_code() && sites.size() > 1) assert(false);
ops[CRE] = make_new_op(CRE, true);
ops[CRE_CRE_DESCOMP] = make_new_op(CRE_CRE_DESCOMP, true);
ops[HAM] = make_new_op(HAM, true);
ops[OVERLAP] = make_new_op(OVERLAP, true);
//this option is used when bra and ket states are different
if (!implicitTranspose) {
ops[DES] = make_new_op(DES, true);
ops[CRE_DES_DESCOMP] = make_new_op(CRE_DES_DESCOMP, true);
}
//for hubbard model if we want to calculate twopdm we still need cd operators
if (dmrginp.hamiltonian() != HUBBARD || dmrginp.do_npdm_ops()) {
if (haveNormops) {
ops[CRE_DES] = make_new_op(CRE_DES, true);
ops[CRE_CRE] = make_new_op(CRE_CRE, true);
if (!implicitTranspose) {
ops[DES_CRE] = make_new_op(DES_CRE, true);
ops[DES_DES] = make_new_op(DES_DES, true);
}
}
if (haveCompops) {
ops[CRE_DESCOMP] = make_new_op(CRE_DESCOMP, true);
ops[DES_DESCOMP] = make_new_op(DES_DESCOMP, true);
if (!implicitTranspose) {
ops[DES_CRECOMP] = make_new_op(DES_CRECOMP, true);
ops[CRE_CRECOMP] = make_new_op(CRE_CRECOMP, true);
}
}
}
if ( dmrginp.new_npdm_code() ) {
if (dmrginp.npdm_generate() == true)
{
//Now it is generating environment block for the npdm sweep.
//On environment block, the number of indices of operators are less than
//the order of pdm.
ops[RI_3INDEX] = make_new_op(RI_3INDEX, true);
ops[RI_4INDEX] = make_new_op(RI_4INDEX, true);
if ( (dmrginp.calc_type() == THREEPDM) ||
(dmrginp.calc_type() == RESTART_THREEPDM) ||
(dmrginp.calc_type() == TRANSITION_THREEPDM) ||
(dmrginp.calc_type() == RESTART_T_THREEPDM) ||
(dmrginp.calc_type() == FOURPDM) ||
(dmrginp.calc_type() == RESTART_FOURPDM) ||
(dmrginp.calc_type() == NEVPT2PDM) ||
(dmrginp.calc_type() == RESTART_NEVPT2PDM) ) {
ops[DES_CRE] = make_new_op(DES_CRE, true);
if ( (dmrginp.calc_type() == FOURPDM) ||
(dmrginp.calc_type() == RESTART_FOURPDM) ||
(dmrginp.calc_type() == NEVPT2PDM) ||
(dmrginp.calc_type() == RESTART_NEVPT2PDM) ) {
ops[CRE_CRE_CRE] = make_new_op(CRE_CRE_CRE, true);
ops[CRE_DES_DES] = make_new_op(CRE_DES_DES, true);
ops[CRE_CRE_DES] = make_new_op(CRE_CRE_DES, true);
ops[CRE_DES_CRE] = make_new_op(CRE_DES_CRE, true);
ops[DES_CRE_DES] = make_new_op(DES_CRE_DES, true);
ops[DES_DES_CRE] = make_new_op(DES_DES_CRE, true);
ops[DES_CRE_CRE] = make_new_op(DES_CRE_CRE, true);
ops[DES_DES_DES] = make_new_op(DES_DES_DES, true);
}
}
}
else{
ops[RI_3INDEX] = make_new_op(RI_3INDEX, true);
ops[RI_4INDEX] = make_new_op(RI_4INDEX, true);
if ( (dmrginp.calc_type() == THREEPDM) ||
(dmrginp.calc_type() == RESTART_THREEPDM) ||
(dmrginp.calc_type() == TRANSITION_THREEPDM) ||
(dmrginp.calc_type() == RESTART_T_THREEPDM) ||
(dmrginp.calc_type() == FOURPDM) ||
(dmrginp.calc_type() == RESTART_FOURPDM) ||
(dmrginp.calc_type() == NEVPT2PDM) ||
(dmrginp.calc_type() == RESTART_NEVPT2PDM) ) {
ops[DES_CRE] = make_new_op(DES_CRE, true);
ops[CRE_CRE_CRE] = make_new_op(CRE_CRE_CRE, true);
ops[CRE_DES_DES] = make_new_op(CRE_DES_DES, true);
ops[CRE_CRE_DES] = make_new_op(CRE_CRE_DES, true);
ops[CRE_DES_CRE] = make_new_op(CRE_DES_CRE, true);
}
if (
(dmrginp.calc_type() == TRANSITION_THREEPDM) ||
(dmrginp.calc_type() == RESTART_T_THREEPDM) ||
(dmrginp.calc_type() == FOURPDM) ||
(dmrginp.calc_type() == RESTART_FOURPDM) ||
(dmrginp.calc_type() == NEVPT2PDM) ||
(dmrginp.calc_type() == RESTART_NEVPT2PDM) ) {
ops[DES_CRE_DES] = make_new_op(DES_CRE_DES, true);
ops[DES_DES_CRE] = make_new_op(DES_DES_CRE, true);
ops[DES_CRE_CRE] = make_new_op(DES_CRE_CRE, true);
ops[DES_DES_DES] = make_new_op(DES_DES_DES, true);
}
if ( (dmrginp.calc_type() == FOURPDM) ||
(dmrginp.calc_type() == RESTART_FOURPDM) ||
(dmrginp.calc_type() == NEVPT2PDM) ||
(dmrginp.calc_type() == RESTART_NEVPT2PDM) ) {
ops[CRE_CRE_DES_DES] = make_new_op(CRE_CRE_DES_DES, true);
ops[CRE_DES_CRE_DES] = make_new_op(CRE_DES_CRE_DES, true);
ops[CRE_DES_DES_CRE] = make_new_op(CRE_DES_DES_CRE, true);
ops[CRE_DES_DES_DES] = make_new_op(CRE_DES_DES_DES, true);
ops[CRE_CRE_CRE_DES] = make_new_op(CRE_CRE_CRE_DES, true);
ops[CRE_CRE_DES_CRE] = make_new_op(CRE_CRE_DES_CRE, true);
ops[CRE_DES_CRE_CRE] = make_new_op(CRE_DES_CRE_CRE, true);
ops[CRE_CRE_CRE_CRE] = make_new_op(CRE_CRE_CRE_CRE, true);
}
}
}
}
// Is direct
//------------------
else {
if(dmrginp.calc_type() == MPS_NEVPT)
{
ops[CRE] = make_new_op(CRE, false);
ops[DES] = make_new_op(DES, false);
ops[OVERLAP] = make_new_op(OVERLAP, false);
if(lBlock.nonactive_orb()[0] >= (dmrginp.spinAdapted()? dmrginp.core_size()+dmrginp.act_size(): (dmrginp.core_size()+dmrginp.act_size())*2)){
// ops[CRE_DES] = make_new_op(CRE_DES, false);
// ops[DES_DES] = make_new_op(DES_DES, false);
ops[CDD_CRE_DESCOMP] = make_new_op(CDD_CRE_DESCOMP, false);
ops[CDD_DES_DESCOMP] = make_new_op(CDD_DES_DESCOMP, false);
ops[CDD_SUM] = make_new_op(CDD_SUM, false);
}
else{
// ops[CRE_DES] = make_new_op(CRE_DES, false);
// ops[DES_DES] = make_new_op(DES_DES, false);
ops[CCD_CRE_DESCOMP] = make_new_op(CCD_CRE_DESCOMP, false);
ops[CCD_CRE_CRECOMP] = make_new_op(CCD_CRE_CRECOMP, false);
ops[CCD_SUM] = make_new_op(CCD_SUM, false);
}
return;
}
//we need CCDcomp to be on core, the rest of them can be generated very quickly
//and dont really required incore storage
ops[CRE] = make_new_op(CRE, false);
ops[CRE_CRE_DESCOMP] = make_new_op(CRE_CRE_DESCOMP, false);
ops[HAM] = make_new_op(HAM, false);
ops[OVERLAP] = make_new_op(OVERLAP, false);
//this option is used when bra and ket states are different
if (!implicitTranspose) {
ops[DES] = make_new_op(DES, false);
ops[CRE_DES_DESCOMP] = make_new_op(CRE_DES_DESCOMP, false);
}
//for hubbard model if we want to calculate twopdm we still need cd operators
if (dmrginp.hamiltonian() != HUBBARD || dmrginp.do_npdm_ops()) {
if (haveNormops || dmrginp.do_npdm_ops()) {
ops[CRE_DES] = make_new_op(CRE_DES, false);
ops[CRE_CRE] = make_new_op(CRE_CRE, false);
if (!implicitTranspose) {
ops[DES_CRE] = make_new_op(DES_CRE, false);
ops[DES_DES] = make_new_op(DES_DES, false);
}
}
if (haveCompops) {
ops[CRE_DESCOMP] = make_new_op(CRE_DESCOMP, false);
ops[DES_DESCOMP] = make_new_op(DES_DESCOMP, false);
if (!implicitTranspose) {
ops[DES_CRECOMP] = make_new_op(DES_CRECOMP, false);
ops[CRE_CRECOMP] = make_new_op(CRE_CRECOMP, false);
}
}
}
if ( dmrginp.new_npdm_code() ) {
if (dmrginp.npdm_generate() == true)
{
//Now it is generating environment block for the npdm sweep.
//On environment block, the number of indices of operators are less than
//the order of pdm.
ops[RI_3INDEX] = make_new_op(RI_3INDEX, false);
ops[RI_4INDEX] = make_new_op(RI_4INDEX, false);
if ( (dmrginp.calc_type() == THREEPDM) ||
(dmrginp.calc_type() == RESTART_THREEPDM) ||
(dmrginp.calc_type() == TRANSITION_THREEPDM) ||
(dmrginp.calc_type() == RESTART_T_THREEPDM) ||
(dmrginp.calc_type() == FOURPDM) ||
(dmrginp.calc_type() == RESTART_FOURPDM) ||
(dmrginp.calc_type() == NEVPT2PDM) ||
(dmrginp.calc_type() == RESTART_NEVPT2PDM) ) {
ops[DES_CRE] = make_new_op(DES_CRE, false);
if ( (dmrginp.calc_type() == FOURPDM) ||
(dmrginp.calc_type() == RESTART_FOURPDM) ||
(dmrginp.calc_type() == NEVPT2PDM) ||
(dmrginp.calc_type() == RESTART_NEVPT2PDM) ) {
ops[CRE_CRE_CRE] = make_new_op(CRE_CRE_CRE, false);
ops[CRE_DES_DES] = make_new_op(CRE_DES_DES, false);
ops[CRE_CRE_DES] = make_new_op(CRE_CRE_DES, false);
ops[CRE_DES_CRE] = make_new_op(CRE_DES_CRE, false);
ops[DES_CRE_DES] = make_new_op(DES_CRE_DES, false);
ops[DES_DES_CRE] = make_new_op(DES_DES_CRE, false);
ops[DES_CRE_CRE] = make_new_op(DES_CRE_CRE, false);
ops[DES_DES_DES] = make_new_op(DES_DES_DES, false);
}
}
}
else
{
ops[RI_3INDEX] = make_new_op(RI_3INDEX, false);
ops[RI_4INDEX] = make_new_op(RI_4INDEX, false);
if ( (dmrginp.calc_type() == THREEPDM) ||
(dmrginp.calc_type() == RESTART_THREEPDM) ||
(dmrginp.calc_type() == TRANSITION_THREEPDM) ||
(dmrginp.calc_type() == RESTART_T_THREEPDM) ||
(dmrginp.calc_type() == FOURPDM) ||
(dmrginp.calc_type() == RESTART_FOURPDM) ||
(dmrginp.calc_type() == NEVPT2PDM) ||
(dmrginp.calc_type() == RESTART_NEVPT2PDM) ) {
ops[DES_CRE] = make_new_op(DES_CRE, false);
ops[CRE_CRE_CRE] = make_new_op(CRE_CRE_CRE, false);
ops[CRE_DES_DES] = make_new_op(CRE_DES_DES, false);
ops[CRE_CRE_DES] = make_new_op(CRE_CRE_DES, false);
ops[CRE_DES_CRE] = make_new_op(CRE_DES_CRE, false);
}
if ( (dmrginp.calc_type() == TRANSITION_THREEPDM) ||
(dmrginp.calc_type() == RESTART_T_THREEPDM) ||
(dmrginp.calc_type() == FOURPDM) ||
(dmrginp.calc_type() == RESTART_FOURPDM) ||
(dmrginp.calc_type() == NEVPT2PDM) ||
(dmrginp.calc_type() == RESTART_NEVPT2PDM) ) {
ops[DES_CRE_DES] = make_new_op(DES_CRE_DES, false);
ops[DES_DES_CRE] = make_new_op(DES_DES_CRE, false);
ops[DES_CRE_CRE] = make_new_op(DES_CRE_CRE, false);
ops[DES_DES_DES] = make_new_op(DES_DES_DES, false);
}
if ( (dmrginp.calc_type() == FOURPDM) ||
(dmrginp.calc_type() == RESTART_FOURPDM) ||
(dmrginp.calc_type() == NEVPT2PDM) ||
(dmrginp.calc_type() == RESTART_NEVPT2PDM) ) {
ops[CRE_CRE_DES_DES] = make_new_op(CRE_CRE_DES_DES, false);
ops[CRE_DES_CRE_DES] = make_new_op(CRE_DES_CRE_DES, false);
ops[CRE_DES_DES_CRE] = make_new_op(CRE_DES_DES_CRE, false);
ops[CRE_DES_DES_DES] = make_new_op(CRE_DES_DES_DES, false);
ops[CRE_CRE_CRE_DES] = make_new_op(CRE_CRE_CRE_DES, false);
ops[CRE_CRE_DES_CRE] = make_new_op(CRE_CRE_DES_CRE, false);
ops[CRE_DES_CRE_CRE] = make_new_op(CRE_DES_CRE_CRE, false);
ops[CRE_CRE_CRE_CRE] = make_new_op(CRE_CRE_CRE_CRE, false);
}
}
}
}
}
//-----------------------------------------------------------------------------------------------------------------------------------------------------------
void SpinBlock::perturb_op_components(bool direct, SpinBlock& lBlock, SpinBlock& rBlock, const perturber& pb)
{
this->direct = direct;
if (lBlock.is_complementary() || rBlock.is_complementary()) {
this->complementary = true;
this->normal = false;
} else {
this->complementary = false;
this->normal = true;
}
if (is_direct()) {
ops[CRE] = make_new_op(CRE, false);
ops[DES] = make_new_op(DES, false);
ops[OVERLAP] = make_new_op(OVERLAP, false);
if(pb.type() == Va){
// ops[CRE_DES] = make_new_op(CRE_DES, false);
// ops[DES_DES] = make_new_op(DES_DES, false);
ops[CDD_CRE_DESCOMP] = make_new_op(CDD_CRE_DESCOMP, false);
ops[CDD_DES_DESCOMP] = make_new_op(CDD_DES_DESCOMP, false);
ops[CDD_SUM] = make_new_op(CDD_SUM, false);
}
else if(pb.type() == TwoPerturbType::Vi){
// ops[CRE_DES] = make_new_op(CRE_DES, false);
// ops[DES_DES] = make_new_op(DES_DES, false);
ops[CCD_CRE_DESCOMP] = make_new_op(CCD_CRE_DESCOMP, false);
ops[CCD_CRE_CRECOMP] = make_new_op(CCD_CRE_CRECOMP, false);
ops[CCD_SUM] = make_new_op(CCD_SUM, false);
}
}
else
{
ops[CRE] = make_new_op(CRE, true);
ops[DES] = make_new_op(DES, true);
ops[OVERLAP] = make_new_op(OVERLAP, true);
if(pb.type() == TwoPerturbType::Va){
ops[CDD_CRE_DESCOMP] = make_new_op(CDD_CRE_DESCOMP, true);
ops[CDD_DES_DESCOMP] = make_new_op(CDD_DES_DESCOMP, true);
ops[CDD_SUM] = make_new_op(CDD_SUM, true);
}
else if(pb.type() == TwoPerturbType::Vi){
ops[CCD_CRE_DESCOMP] = make_new_op(CCD_CRE_DESCOMP, true);
ops[CCD_CRE_CRECOMP] = make_new_op(CCD_CRE_CRECOMP, true);
ops[CCD_SUM] = make_new_op(CCD_SUM, true);
}
}
}
//-----------------------------------------------------------------------------------------------------------------------------------------------------------
}