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Searched refs:Eloc (Results 1 – 25 of 172) sorted by relevance

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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/HamiltonianOperations/tests/
H A Dtest_hamiltonian_operations.cpp187 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()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/
H A Dxc_xsogga.F159 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
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H A Dxc_csogga.F176 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/
H A Dxc_xsogga.F159 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 …]
H A Dxc_csogga.F176 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
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/nwpwxc/
H A Dnwpwxc_x_sogga.F225 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 …]
H A Dnwpwxc_c_sogga.F220 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/
H A Dnwpwxc_x_sogga.F225 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 …]
H A Dnwpwxc_c_sogga.F220 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
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/
H A Dnwxc_x_sogga.F264 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
H A Dnwxc_c_sogga.F288 Eloc = SCfac*Rhoval*PotLC
377 ffunc(n) = ffunc(n)+ (Eloc*FggaC)*wght
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/
H A Dnwxc_x_sogga.F264 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
H A Dnwxc_c_sogga.F288 Eloc = SCfac*Rhoval*PotLC
377 ffunc(n) = ffunc(n)+ (Eloc*FggaC)*wght
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCHamiltonians/
H A DQMCHamiltonian.cpp261 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()
/dports/science/qmcpack/qmcpack-3.11.0/tests/solids/diamondC_afqmc/
H A DREADME14 Eloc
21 >qmca -e 2 qmc-ref/qmc.s000.scalar.dat | grep Eloc
/dports/cad/opencascade/opencascade-7.6.0/src/BOPTest/
H A DBOPTest_TolerCommands.cxx229 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()
/dports/science/qmcpack/qmcpack-3.11.0/tests/solids/diamondC_afqmc/qmc-ref/
H A Dqmc.s000.scalar.dat1 # block time nWalkers weight Eloc Ovlp TimePropg TimePopControl TimeOrtho TimeBranching TimeId…
H A Dqmc_hybrid.s000.scalar.dat1 # block time nWalkers weight Eloc ElocEstim Ovlp TimeEstimEloc TimePropg TimePopControl TimeO…
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/
H A Dlocalize.cpp299 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()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/
H A Dlocalize.cpp299 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()
/dports/lang/gcc48/gcc-4.8.5/gcc/ada/
H A Dsem_ch13.adb971 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);
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/dports/devel/mingw32-gcc/gcc-4.8.1/gcc/ada/
H A Dsem_ch13.adb971 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 …]
/dports/cad/opencascade/opencascade-7.6.0/src/BRepCheck/
H A DBRepCheck_Vertex.cxx164 const TopLoc_Location& Eloc = E.Location(); in InContext() local
172 TopLoc_Location L = (Eloc * loc).Predivided(myShape.Location()); in InContext()
/dports/science/qmcpack/qmcpack-3.11.0/tests/solids/NiO_afqmc/qmc-ref/
H A Dqmc_afm.s000.scalar.dat1 # block time nWalkers weight Eloc Ovlp TimePropg TimePopControl TimeOrtho TimeBranching TimeId…
/dports/devel/aarch64-none-elf-gcc/gcc-8.4.0/gcc/ada/
H A Dsem_ch13.adb250 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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