Merge pull request #75 from shiozaki/active

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qsimulate-open · Feb 8, 2018 · cfa46a3 · cfa46a3
2 parents ed59023 + 45efda4
commit cfa46a3
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Showing 60 changed files with 3,576 additions and 5,354 deletions.
diff --git a/src/ci/fci/distfci.h b/src/ci/fci/distfci.h
@@ -119,9 +119,10 @@ class DistFCI : public FCI_base {
     // rdm ci derivatives
     std::shared_ptr<Dvec> rdm1deriv(const int istate) const override;
     std::shared_ptr<Dvec> rdm2deriv(const int istate) const override;
-    std::shared_ptr<Matrix> rdm2deriv_offset(const int istate, const size_t dsize, const size_t offset, const bool parallel = true) const override;
-    std::tuple<std::shared_ptr<Matrix>,std::shared_ptr<Matrix>,std::shared_ptr<Matrix>>
-      rdm3deriv(const int istate, std::shared_ptr<const Matrix> fock, const size_t offset, const size_t size, std::shared_ptr<const Matrix> fock_ebra_in) const override;
+    std::shared_ptr<Matrix> rdm2fderiv(const int istate, std::shared_ptr<const Matrix> fock, std::shared_ptr<const Matrix> dmat) const override;
+    std::shared_ptr<Matrix> rdm2deriv_offset(const int istate, const size_t dsize, const size_t offset, std::shared_ptr<const Matrix> dmat, const bool parallel = true) const override;
+    std::tuple<std::shared_ptr<Matrix>,std::shared_ptr<Matrix>>
+      rdm3deriv(const int istate, std::shared_ptr<const Matrix> fock, const size_t offset, const size_t size, std::shared_ptr<const Matrix> dbra_in, std::shared_ptr<const Matrix> fock_ebra_in) const override;
 
     std::shared_ptr<const CIWfn> conv_to_ciwfn() const override;
     std::shared_ptr<const Dvec> conv_to_dvec() const;

diff --git a/src/ci/fci/distfci_rdm.cc b/src/ci/fci/distfci_rdm.cc
@@ -229,16 +229,26 @@ shared_ptr<Dvec> DistFCI::rdm1deriv(const int istate) const {
 
 
 shared_ptr<Dvec> DistFCI::rdm2deriv(const int istate) const {
+  throw logic_error("DistFCI::rdm2deriv is not implemented yet...");
   return nullptr;
 }
 
 
-shared_ptr<Matrix> DistFCI::rdm2deriv_offset(const int istate, const size_t dsize, const size_t offset, const bool parallel) const {
+shared_ptr<Matrix> DistFCI::rdm2fderiv(const int istate, shared_ptr<const Matrix> fock, shared_ptr<const Matrix> dmat) const {
+  throw logic_error("DistFCI::rdm2fderiv is not implemented yet...");
   return nullptr;
 }
 
 
-tuple<shared_ptr<Matrix>,shared_ptr<Matrix>,shared_ptr<Matrix>>
-DistFCI::rdm3deriv(const int istate, shared_ptr<const Matrix> fock, const size_t offset, const size_t size, shared_ptr<const Matrix> fock_ebra_in) const {
-  return tuple<shared_ptr<Matrix>,shared_ptr<Matrix>,shared_ptr<Matrix>>();
+shared_ptr<Matrix> DistFCI::rdm2deriv_offset(const int istate, const size_t dsize, const size_t offset, shared_ptr<const Matrix> dmat, const bool parallel) const {
+  throw logic_error("DistFCI::rdm2deriv_offset is not implemented yet...");
+  return nullptr;
 }
+
+
+tuple<shared_ptr<Matrix>,shared_ptr<Matrix>>
+DistFCI::rdm3deriv(const int istate, shared_ptr<const Matrix> fock, const size_t offset, const size_t size, shared_ptr<const Matrix> dbra_in, shared_ptr<const Matrix> fock_ebra_in) const {
+  throw logic_error("DistFCI::rdm3deriv is not implemented yet...");
+  return tuple<shared_ptr<Matrix>,shared_ptr<Matrix>>();
+}
+
diff --git a/src/ci/fci/fci.h b/src/ci/fci/fci.h
@@ -120,9 +120,10 @@ class FCI : public FCI_base {
     // rdm ci derivatives
     std::shared_ptr<Dvec> rdm1deriv(const int istate) const override;
     std::shared_ptr<Dvec> rdm2deriv(const int istate) const override;
-    std::shared_ptr<Matrix> rdm2deriv_offset(const int istate, const size_t dsize, const size_t offset, const bool parallel = true) const override;
-    std::tuple<std::shared_ptr<Matrix>, std::shared_ptr<Matrix>, std::shared_ptr<Matrix>>
-      rdm3deriv(const int istate, std::shared_ptr<const Matrix> fock, const size_t offset, const size_t size, std::shared_ptr<const Matrix> fock_ebra_in) const override;
+    std::shared_ptr<Matrix> rdm2fderiv(const int istate, std::shared_ptr<const Matrix> fock, std::shared_ptr<const Matrix> dmat) const override;
+    std::shared_ptr<Matrix> rdm2deriv_offset(const int istate, const size_t dsize, const size_t offset, std::shared_ptr<const Matrix> dmat, const bool parallel = true) const override;
+    std::tuple<std::shared_ptr<Matrix>, std::shared_ptr<Matrix>>
+      rdm3deriv(const int istate, std::shared_ptr<const Matrix> fock, const size_t offset, const size_t size, std::shared_ptr<const Matrix> dbra_in, std::shared_ptr<const Matrix> fock_ebra_in) const override;
 
     // functions for RDM computation
     void sigma_2a1(std::shared_ptr<const Civec> cc, std::shared_ptr<Dvec> d) const;

diff --git a/src/ci/fci/fci_base.h b/src/ci/fci/fci_base.h
@@ -128,9 +128,10 @@ class FCI_base : public Method {
     // rdm ci derivatives
     virtual std::shared_ptr<Dvec> rdm1deriv(const int istate) const = 0;
     virtual std::shared_ptr<Dvec> rdm2deriv(const int istate) const = 0;
-    virtual std::shared_ptr<Matrix> rdm2deriv_offset(const int istate, const size_t dsize, const size_t offset, const bool parallel = true) const = 0;
-    virtual std::tuple<std::shared_ptr<Matrix>,std::shared_ptr<Matrix>,std::shared_ptr<Matrix>>
-      rdm3deriv(const int istate, std::shared_ptr<const Matrix> fock, const size_t offset, const size_t size, std::shared_ptr<const Matrix> fock_ebra_in) const = 0;
+    virtual std::shared_ptr<Matrix> rdm2fderiv(const int istate, std::shared_ptr<const Matrix> fock, std::shared_ptr<const Matrix> dmat) const = 0;
+    virtual std::shared_ptr<Matrix> rdm2deriv_offset(const int istate, const size_t dsize, const size_t offset, std::shared_ptr<const Matrix> dmat, const bool parallel = true) const = 0;
+    virtual std::tuple<std::shared_ptr<Matrix>,std::shared_ptr<Matrix>>
+      rdm3deriv(const int istate, std::shared_ptr<const Matrix> fock, const size_t offset, const size_t size, std::shared_ptr<const Matrix> dbra_in, std::shared_ptr<const Matrix> fock_ebra_in) const = 0;
 
     std::shared_ptr<VecRDM<1>> rdm1() { return rdm1_; }
     std::shared_ptr<VecRDM<2>> rdm2() { return rdm2_; }

diff --git a/src/ci/fci/fci_rdm.cc b/src/ci/fci/fci_rdm.cc
@@ -120,6 +120,7 @@ tuple<shared_ptr<RDM<1>>, shared_ptr<RDM<2>>>
   return compute_rdm12_last_step(dbra, dket, cbra);
 }
 
+
 tuple<shared_ptr<RDM<1>>, shared_ptr<RDM<2>>>
 FCI::compute_rdm12_last_step(shared_ptr<const Dvec> dbra, shared_ptr<const Dvec> dket, shared_ptr<const Civec> cibra) const {