Add option of restart_nevpt2_npdm

Author: shengg

dmrg.C

@@ -324,6 +324,9 @@ int calldmrg(char* input, char* output)
   case (RESTART_FOURPDM):
     Npdm::npdm(NPDM_FOURPDM,true);
     break;
+  case (RESTART_NEVPT2PDM):
+    Npdm::npdm(NPDM_NEVPT2,true);
+    break;
   case (TRANSITION_ONEPDM):
     Npdm::npdm(NPDM_ONEPDM,false,true);
     if (dmrginp.hamiltonian() == BCS) {

input.C

@@ -613,6 +613,8 @@ SpinAdapted::Input::Input(const string& config_name) {
 	m_calc_type = RESTART_THREEPDM;
       else if (boost::iequals(keyword,  "restart_fourpdm") || boost::iequals(keyword,  "restart_fourrdm") )
 	m_calc_type = RESTART_FOURPDM;
+      else if (boost::iequals(keyword,  "restart_nevpt2_npdm") )
+	m_calc_type = RESTART_NEVPT2PDM;
       else if (boost::iequals(keyword,  "transition_onepdm") || boost::iequals(keyword,  "transition_onerdm") || boost::iequals(keyword,  "tran_onepdm"))
 	m_calc_type = TRANSITION_ONEPDM;
       else if (boost::iequals(keyword,  "transition_twopdm") || boost::iequals(keyword,  "transition_twordm") || boost::iequals(keyword,  "tran_twopdm"))

input.h

@@ -35,7 +35,7 @@ enum solveTypes {LANCZOS, DAVIDSON, CONJUGATE_GRADIENT};
 enum algorithmTypes {ONEDOT, TWODOT, TWODOT_TO_ONEDOT};
 enum noiseTypes {RANDOM, EXCITEDSTATE};
 enum calcType {DMRG, ONEPDM, TWOPDM, THREEPDM, FOURPDM, NEVPT2PDM, RESTART_TWOPDM,
-               RESTART_ONEPDM, RESTART_THREEPDM, RESTART_FOURPDM, TINYCALC, FCI,
+               RESTART_ONEPDM, RESTART_THREEPDM, RESTART_FOURPDM, RESTART_NEVPT2PDM, TINYCALC, FCI,
                EXCITEDDMRG, CALCOVERLAP, CALCHAMILTONIAN, COMPRESS, RESPONSE,
                TRANSITION_ONEPDM, TRANSITION_TWOPDM, RESTART_T_ONEPDM, RESTART_T_TWOPDM,
                NEVPT2,RESTART_NEVPT2};

set_spinblock_components.C

@@ -331,15 +331,17 @@ void SpinBlock::default_op_components(bool complementary_, bool implicitTranspos
          (dmrginp.calc_type() == FOURPDM)  ||
          (dmrginp.calc_type() == RESTART_THREEPDM)  ||
          (dmrginp.calc_type() == RESTART_FOURPDM)  ||
-         (dmrginp.calc_type() == NEVPT2PDM) ) {
+         (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() == FOURPDM)   ||
            (dmrginp.calc_type() == RESTART_FOURPDM)  ||
-           (dmrginp.calc_type() == NEVPT2PDM) ) {
+           (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);
@@ -429,15 +431,17 @@ void SpinBlock::default_op_components(bool direct, SpinBlock& lBlock, SpinBlock&
            (dmrginp.calc_type() == FOURPDM)  ||
            (dmrginp.calc_type() == RESTART_THREEPDM)  ||
            (dmrginp.calc_type() == RESTART_FOURPDM)  ||
-           (dmrginp.calc_type() == NEVPT2PDM) ) {
+           (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() == FOURPDM)   ||
              (dmrginp.calc_type() == RESTART_FOURPDM)  ||
-             (dmrginp.calc_type() == NEVPT2PDM) ) {
+             (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);
@@ -503,15 +507,17 @@ void SpinBlock::default_op_components(bool direct, SpinBlock& lBlock, SpinBlock&
            (dmrginp.calc_type() == FOURPDM)  ||
            (dmrginp.calc_type() == RESTART_THREEPDM)  ||
            (dmrginp.calc_type() == RESTART_FOURPDM)  ||
-           (dmrginp.calc_type() == NEVPT2PDM) ) {
+           (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() == FOURPDM)   ||
              (dmrginp.calc_type() == RESTART_FOURPDM)  ||
-             (dmrginp.calc_type() == NEVPT2PDM) ) {
+             (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);