/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/HamiltonianOperations/tests/ |
H A D | test_hamiltonian_operations.cpp | 187 boost::multi::array<ComplexType, 2, Alloc> Eloc({1, 3}, alloc_); in ham_ops_basic_serial() local 196 HOps.energy(Eloc, Gw, 0, TG.getCoreID() == 0); in ham_ops_basic_serial() 198 Eloc[0][0] = (TG.Node() += ComplexType(Eloc[0][0])); in ham_ops_basic_serial() 199 Eloc[0][1] = (TG.Node() += ComplexType(Eloc[0][1])); in ham_ops_basic_serial() 200 Eloc[0][2] = (TG.Node() += ComplexType(Eloc[0][2])); in ham_ops_basic_serial() 208 app_log() << " E1: " << setprecision(12) << Eloc[0][0] << std::endl; in ham_ops_basic_serial() 212 REQUIRE(real(Eloc[0][1] + Eloc[0][2]) == Approx(real(file_data.E2))); in ham_ops_basic_serial() 213 REQUIRE(imag(Eloc[0][1] + Eloc[0][2]) == Approx(imag(file_data.E2))); in ham_ops_basic_serial() 217 app_log() << " EJ: " << setprecision(12) << Eloc[0][2] << std::endl; in ham_ops_basic_serial() 218 app_log() << " EXX: " << setprecision(12) << Eloc[0][1] << std::endl; in ham_ops_basic_serial() [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/ |
H A D | xc_xsogga.F | 159 Eloc = Ax*Rho43 227 Ex = Ex +F2*(Eloc*Fggax)*qwght(n) 230 Cmat(n,1)= Cmat(n,1) + Eloc*dFggaxdG 257 Eloc = Ax*Rho43 324 Ex = Ex + (Eloc*Fggax)*qwght(n) 325 if(ldew) func(n)=func(n)+ Eloc*Fggax 327 Cmat(n,1)= Cmat(n,1) + Eloc*dFggaxdG 344 Eloc = Ax*Rho43 412 Ex = Ex + (Eloc*Fggax)*qwght(n) 413 if(ldew) func(n)=func(n)+ Eloc*Fggax [all …]
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H A D | xc_csogga.F | 176 Eloc = SCfac*Rhoval*PotLC 263 Ec = Ec+ (Eloc*FggaC)*qwght(n) 264 if(ldew) func(n) = func(n)+Eloc*FggaC 267 $ Eloc*dFggaCdA 269 $ Eloc*dFggaCdB 270 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + Eloc*dFggaCdGx 271 Cmat(n,D1_GAB) = Cmat(n,D1_GAB) +F2*Eloc*dFggaCdGx 272 if (ipol.eq.2) Cmat(n,D1_GBB) = Cmat(n,D1_GBB)+ Eloc*dFggaCdGx
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/ |
H A D | xc_xsogga.F | 159 Eloc = Ax*Rho43 227 Ex = Ex +F2*(Eloc*Fggax)*qwght(n) 230 Cmat(n,1)= Cmat(n,1) + Eloc*dFggaxdG 257 Eloc = Ax*Rho43 324 Ex = Ex + (Eloc*Fggax)*qwght(n) 325 if(ldew) func(n)=func(n)+ Eloc*Fggax 327 Cmat(n,1)= Cmat(n,1) + Eloc*dFggaxdG 344 Eloc = Ax*Rho43 412 Ex = Ex + (Eloc*Fggax)*qwght(n) 413 if(ldew) func(n)=func(n)+ Eloc*Fggax [all …]
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H A D | xc_csogga.F | 176 Eloc = SCfac*Rhoval*PotLC 263 Ec = Ec+ (Eloc*FggaC)*qwght(n) 264 if(ldew) func(n) = func(n)+Eloc*FggaC 267 $ Eloc*dFggaCdA 269 $ Eloc*dFggaCdB 270 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + Eloc*dFggaCdGx 271 Cmat(n,D1_GAB) = Cmat(n,D1_GAB) +F2*Eloc*dFggaCdGx 272 if (ipol.eq.2) Cmat(n,D1_GBB) = Cmat(n,D1_GBB)+ Eloc*dFggaCdGx
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/nwpwxc/ |
H A D | nwpwxc_x_sogga.F | 225 Eloc = Ax*Rho43 294 ffunc(n)=ffunc(n)+F2*(Eloc*Fggax)*wght 296 $ +(dElocdR*Fggax+Eloc*dFggaxdR)*wght 297 Cmat(n,D1_GAA)=Cmat(n,D1_GAA)+Eloc*dFggaxdG*wght 325 Eloc = Ax*Rho43 393 ffunc(n)=ffunc(n)+ Eloc*Fggax*wght 395 $ + Eloc*dFggaxdR*wght 414 Eloc = Ax*Rho43 483 ffunc(n)=ffunc(n)+ Eloc*Fggax*wght 486 $ + Eloc*dFggaxdR*wght [all …]
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H A D | nwpwxc_c_sogga.F | 220 Eloc = SCfac*Rhoval*PotLC 308 ffunc(n) = ffunc(n)+ (Eloc*FggaC)*wght 311 $ Eloc*dFggaCdA*wght 314 $ Eloc*dFggaCdB*wght 317 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + Eloc*dFggaCdGx*wght 318 Cmat(n,D1_GAB) = Cmat(n,D1_GAB) +F2*Eloc*dFggaCdGx*wght 320 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + Eloc*dFggaCdGx*wght 321 Cmat(n,D1_GAB) = Cmat(n,D1_GAB) +F2*Eloc*dFggaCdGx*wght 322 Cmat(n,D1_GBB) = Cmat(n,D1_GBB) + Eloc*dFggaCdGx*wght
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/ |
H A D | nwpwxc_x_sogga.F | 225 Eloc = Ax*Rho43 294 ffunc(n)=ffunc(n)+F2*(Eloc*Fggax)*wght 296 $ +(dElocdR*Fggax+Eloc*dFggaxdR)*wght 297 Cmat(n,D1_GAA)=Cmat(n,D1_GAA)+Eloc*dFggaxdG*wght 325 Eloc = Ax*Rho43 393 ffunc(n)=ffunc(n)+ Eloc*Fggax*wght 395 $ + Eloc*dFggaxdR*wght 414 Eloc = Ax*Rho43 483 ffunc(n)=ffunc(n)+ Eloc*Fggax*wght 486 $ + Eloc*dFggaxdR*wght [all …]
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H A D | nwpwxc_c_sogga.F | 220 Eloc = SCfac*Rhoval*PotLC 308 ffunc(n) = ffunc(n)+ (Eloc*FggaC)*wght 311 $ Eloc*dFggaCdA*wght 314 $ Eloc*dFggaCdB*wght 317 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + Eloc*dFggaCdGx*wght 318 Cmat(n,D1_GAB) = Cmat(n,D1_GAB) +F2*Eloc*dFggaCdGx*wght 320 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + Eloc*dFggaCdGx*wght 321 Cmat(n,D1_GAB) = Cmat(n,D1_GAB) +F2*Eloc*dFggaCdGx*wght 322 Cmat(n,D1_GBB) = Cmat(n,D1_GBB) + Eloc*dFggaCdGx*wght
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/ |
H A D | nwxc_x_sogga.F | 264 Eloc = Ax*Rho43 334 ffunc(n)=ffunc(n)+F2*(Eloc*Fggax)*wght 365 Eloc = Ax*Rho43 434 ffunc(n)=ffunc(n)+ Eloc*Fggax*wght 455 Eloc = Ax*Rho43 525 ffunc(n)=ffunc(n)+ Eloc*Fggax*wght
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H A D | nwxc_c_sogga.F | 288 Eloc = SCfac*Rhoval*PotLC 377 ffunc(n) = ffunc(n)+ (Eloc*FggaC)*wght
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/ |
H A D | nwxc_x_sogga.F | 264 Eloc = Ax*Rho43 334 ffunc(n)=ffunc(n)+F2*(Eloc*Fggax)*wght 365 Eloc = Ax*Rho43 434 ffunc(n)=ffunc(n)+ Eloc*Fggax*wght 455 Eloc = Ax*Rho43 525 ffunc(n)=ffunc(n)+ Eloc*Fggax*wght
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H A D | nwxc_c_sogga.F | 288 Eloc = SCfac*Rhoval*PotLC 377 ffunc(n) = ffunc(n)+ (Eloc*FggaC)*wght
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCHamiltonians/ |
H A D | QMCHamiltonian.cpp | 261 std::vector<std::string> Eloc; in initialize_traces() local 265 Eloc.push_back(H[i]->myName); in initialize_traces() 305 request.contribute_combined("LocalEnergy", Eloc, true); in initialize_traces() 394 if (Eloc.size() > 0 && request.streaming("LocalEnergy")) in initialize_traces() 395 tm.make_combined_trace("LocalEnergy", Eloc); in initialize_traces() 397 tm.make_combined_trace("Vq", Eloc); in initialize_traces() 399 tm.make_combined_trace("Vc", Eloc); in initialize_traces() 401 tm.make_combined_trace("Vqq", Eloc); in initialize_traces() 403 tm.make_combined_trace("Vqc", Eloc); in initialize_traces() 405 tm.make_combined_trace("Vcc", Eloc); in initialize_traces()
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/dports/science/qmcpack/qmcpack-3.11.0/tests/solids/diamondC_afqmc/ |
H A D | README | 14 Eloc 21 >qmca -e 2 qmc-ref/qmc.s000.scalar.dat | grep Eloc
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/dports/cad/opencascade/opencascade-7.6.0/src/BOPTest/ |
H A D | BOPTest_TolerCommands.cxx | 229 const TopLoc_Location& Eloc = aE.Location(); in ProcessEdge() local 238 TopLoc_Location L = (Eloc * loc);//.Predivided(aV.Location()); in ProcessEdge() 317 const TopLoc_Location& Eloc = aE.Location(); in ProcessVertex() local 337 TopLoc_Location L = (Eloc * loc).Predivided(aV.Location()); in ProcessVertex()
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/dports/science/qmcpack/qmcpack-3.11.0/tests/solids/diamondC_afqmc/qmc-ref/ |
H A D | qmc.s000.scalar.dat | 1 # block time nWalkers weight Eloc Ovlp TimePropg TimePopControl TimeOrtho TimeBranching TimeId…
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H A D | qmc_hybrid.s000.scalar.dat | 1 # block time nWalkers weight Eloc ElocEstim Ovlp TimeEstimEloc TimePropg TimePopControl TimeO…
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
H A D | localize.cpp | 299 arma::vec Eloc(Cloc.n_cols); in localize_wrk() local 303 Eloc = arma::diagvec(arma::trans(Cloc)*H*Cloc); in localize_wrk() 306 Eloc=arma::diagvec(arma::trans(Ur)*arma::diagmat(Ewrk)*Ur); in localize_wrk() 309 sort_eigvec(Eloc,Cloc); in localize_wrk() 313 E=Eloc; in localize_wrk()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
H A D | localize.cpp | 299 arma::vec Eloc(Cloc.n_cols); in localize_wrk() local 303 Eloc = arma::diagvec(arma::trans(Cloc)*H*Cloc); in localize_wrk() 306 Eloc=arma::diagvec(arma::trans(Ur)*arma::diagmat(Ewrk)*Ur); in localize_wrk() 309 sort_eigvec(Eloc,Cloc); in localize_wrk() 313 E=Eloc; in localize_wrk()
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/dports/lang/gcc48/gcc-4.8.5/gcc/ada/ |
H A D | sem_ch13.adb | 971 Eloc : Source_Ptr := No_Location; variable 1066 Eloc := Sloc (First_Node (Expr)); 1450 Make_String_Literal (Eloc, 1611 Eloc := Sloc (Expr); 1635 Make_String_Literal (Eloc, 9964 (New_Val => UC_Entry'(Eloc => Sloc (N), 10021 Eloc : constant Source_Ptr := T.Eloc; constant 10053 Eloc); 10081 & "sign bits!", Eloc); 10099 & "undefined!", Eloc); [all …]
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/dports/devel/mingw32-gcc/gcc-4.8.1/gcc/ada/ |
H A D | sem_ch13.adb | 971 Eloc : Source_Ptr := No_Location; variable 1066 Eloc := Sloc (First_Node (Expr)); 1450 Make_String_Literal (Eloc, 1611 Eloc := Sloc (Expr); 1635 Make_String_Literal (Eloc, 9964 (New_Val => UC_Entry'(Eloc => Sloc (N), 10021 Eloc : constant Source_Ptr := T.Eloc; constant 10053 Eloc); 10081 & "sign bits!", Eloc); 10099 & "undefined!", Eloc); [all …]
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/dports/cad/opencascade/opencascade-7.6.0/src/BRepCheck/ |
H A D | BRepCheck_Vertex.cxx | 164 const TopLoc_Location& Eloc = E.Location(); in InContext() local 172 TopLoc_Location L = (Eloc * loc).Predivided(myShape.Location()); in InContext()
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/dports/science/qmcpack/qmcpack-3.11.0/tests/solids/NiO_afqmc/qmc-ref/ |
H A D | qmc_afm.s000.scalar.dat | 1 # block time nWalkers weight Eloc Ovlp TimePropg TimePopControl TimeOrtho TimeBranching TimeId…
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/dports/devel/aarch64-none-elf-gcc/gcc-8.4.0/gcc/ada/ |
H A D | sem_ch13.adb | 250 Eloc : Source_Ptr; component 1626 Eloc : Source_Ptr := No_Location; variable 2049 Eloc := Sloc (First_Node (Expr)); 2681 Make_String_Literal (Eloc, 3447 Eloc := Sloc (Expr); 3469 Make_String_Literal (Eloc, 13683 (New_Val => CTWE_Entry'(Eloc => Sloc (N), 14299 Eloc : constant Source_Ptr := T.Eloc; constant 14337 Eloc, Act_Unit); 14360 & "zero bits!", Eloc); [all …]
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