/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/ |
H A D | xc_xpbe96.F | 13 & Amat, Cmat, nq, ipol, Ex, qwght,ldew,func) 17 & Amat, Amat2, Cmat, Cmat2, nq, ipol, Ex, 22 & Amat, Amat2, Amat3, Cmat, Cmat2, Cmat3, 214 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + 2d0*rho43*d1g(2)*fac 377 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + 0.5d0*rho43*d1g(2)*fac 500 Cmat(n,D1_GBB) = Cmat(n,D1_GBB) + 0.5d0*rho43*d1g(2)*fac
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H A D | xc_optc.F | 5 & Amat, Cmat, nq, Ec, qwght,ldew,func) 32 double precision Amat(nq,ipol), Cmat(nq,*) 70 & delrho, Amat, Cmat, nq, 2,
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H A D | xc_cm11.F | 3 & tau, Amat, Cmat, Mmat,ijzy) 88 double precision Amat(nq,ipol), Cmat(nq,*), Mmat(nq,*) 626 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + dE2dGAA 627 Cmat(n,D1_GAB) = Cmat(n,D1_GAB) + dE2dGAB 628 if (ipol.eq.2) Cmat(n,D1_GBB) = Cmat(n,D1_GBB) + dE2dGBB
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H A D | xc_xsogga.F | 2 & Amat, Cmat, nq, ipol, Ex, 49 double precision Amat(nq,ipol), Cmat(nq,*) 230 Cmat(n,1)= Cmat(n,1) + Eloc*dFggaxdG 327 Cmat(n,1)= Cmat(n,1) + Eloc*dFggaxdG 418 Cmat(n,3)= Cmat(n,3) + Eloc*dFggaxdG
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H A D | xc_perdew86.F | 3 & Amat, Cmat, nq, ipol, Ec, qwght, 7 & Amat, Amat2, Cmat, Cmat2, nq, ipol, Ec, 11 1 Amat, Amat2, Amat3, Cmat, Cmat2, Cmat3, nq, ipol, Ec, 42 double precision Amat(nq,ipol), Cmat(nq,*) 217 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + d1f(3)*fac 218 Cmat(n,D1_GAB) = Cmat(n,D1_GAB) + d1f(3)*2D0*fac 473 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + d1f(3)*fac 474 Cmat(n,D1_GAB) = Cmat(n,D1_GAB) + d1f(3)*2D0*fac 475 Cmat(n,D1_GBB) = Cmat(n,D1_GBB) + d1f(3)*fac
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H A D | xc_xwpbe.F | 22 1 Amat, Cmat, nq, ipol, Ex, qwght,ldew,func) 25 1 Amat, Amat2, Cmat, Cmat2, nq, ipol, Ex, 29 1 Amat, Amat2, Amat3, Cmat, Cmat2, Cmat3, 61 double precision Amat(nq,ipol), Cmat(nq,*) 187 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + 2.0d0*rho43*d1gs(2)*fac 344 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + 0.5d0*rho43*d1gs(2)*fac 495 Cmat(n,D1_GBB) = Cmat(n,D1_GBB) + 0.5d0*rho43*d1gs(2)*fac
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H A D | xc_ctpss03.F | 18 & tau, Amat, Cmat, Mmat) 64 double precision Amat(nq,ipol), Cmat(nq,*) 305 Cmat(n,D1_GAA)=Cmat(n,D1_GAA)+ 2d0*finalg*fac 668 Cmat(n,D1_GAA)=Cmat(n,D1_GAA)+finalgaa*fac 675 Cmat(n,D1_GBB)=Cmat(n,D1_GBB)+finalgbb*fac 682 Cmat(n,D1_GAB)=Cmat(n,D1_GAB)+finalgab*fac
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H A D | xc_xncap.F | 35 & Amat, Cmat, nq, ipol, Ex, qwght,ldew,func) 38 & Amat, Amat2, Cmat, Cmat2, nq, ipol, Ex, 42 & Amat, Amat2, Amat3, Cmat, Cmat2, Cmat3, 207 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + 2d0*Ax*rho43*dFx*d1s*fac 342 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + 469 Cmat(n,D1_GBB) = Cmat(n,D1_GBB) + 0.5d0*Ax*rho43*dFx*d1s*fac
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H A D | xc_cr2scanl.F | 23 & Cmat, Lmat, nq, ipol, Ec, qwght, ldew, func) 67 double precision Amat(nq,ipol), Cmat(nq,*), Lmat(nq,ipol) 399 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + cfac*ntot*(dEc1dg + 402 Cmat(n,D1_GAB) = Cmat(n,D1_GAB) + cfac*ntot*(dEc1dg + 410 Cmat(n,D1_GBB) = Cmat(n,D1_GBB) + cfac*ntot*(dEc1dg +
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/ |
H A D | xc_xpbe96.F | 13 & Amat, Cmat, nq, ipol, Ex, qwght,ldew,func) 17 & Amat, Amat2, Cmat, Cmat2, nq, ipol, Ex, 22 & Amat, Amat2, Amat3, Cmat, Cmat2, Cmat3, 214 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + 2d0*rho43*d1g(2)*fac 377 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + 0.5d0*rho43*d1g(2)*fac 500 Cmat(n,D1_GBB) = Cmat(n,D1_GBB) + 0.5d0*rho43*d1g(2)*fac
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H A D | xc_optc.F | 5 & Amat, Cmat, nq, Ec, qwght,ldew,func) 32 double precision Amat(nq,ipol), Cmat(nq,*) 70 & delrho, Amat, Cmat, nq, 2,
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H A D | xc_xsogga.F | 2 & Amat, Cmat, nq, ipol, Ex, 49 double precision Amat(nq,ipol), Cmat(nq,*) 230 Cmat(n,1)= Cmat(n,1) + Eloc*dFggaxdG 327 Cmat(n,1)= Cmat(n,1) + Eloc*dFggaxdG 418 Cmat(n,3)= Cmat(n,3) + Eloc*dFggaxdG
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H A D | xc_perdew86.F | 3 & Amat, Cmat, nq, ipol, Ec, qwght, 7 & Amat, Amat2, Cmat, Cmat2, nq, ipol, Ec, 11 1 Amat, Amat2, Amat3, Cmat, Cmat2, Cmat3, nq, ipol, Ec, 42 double precision Amat(nq,ipol), Cmat(nq,*) 217 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + d1f(3)*fac 218 Cmat(n,D1_GAB) = Cmat(n,D1_GAB) + d1f(3)*2D0*fac 473 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + d1f(3)*fac 474 Cmat(n,D1_GAB) = Cmat(n,D1_GAB) + d1f(3)*2D0*fac 475 Cmat(n,D1_GBB) = Cmat(n,D1_GBB) + d1f(3)*fac
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H A D | xc_xwpbe.F | 22 1 Amat, Cmat, nq, ipol, Ex, qwght,ldew,func) 25 1 Amat, Amat2, Cmat, Cmat2, nq, ipol, Ex, 29 1 Amat, Amat2, Amat3, Cmat, Cmat2, Cmat3, 61 double precision Amat(nq,ipol), Cmat(nq,*) 187 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + 2.0d0*rho43*d1gs(2)*fac 344 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + 0.5d0*rho43*d1gs(2)*fac 495 Cmat(n,D1_GBB) = Cmat(n,D1_GBB) + 0.5d0*rho43*d1gs(2)*fac
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H A D | xc_ctpss03.F | 18 & tau, Amat, Cmat, Mmat) 64 double precision Amat(nq,ipol), Cmat(nq,*) 305 Cmat(n,D1_GAA)=Cmat(n,D1_GAA)+ 2d0*finalg*fac 668 Cmat(n,D1_GAA)=Cmat(n,D1_GAA)+finalgaa*fac 675 Cmat(n,D1_GBB)=Cmat(n,D1_GBB)+finalgbb*fac 682 Cmat(n,D1_GAB)=Cmat(n,D1_GAB)+finalgab*fac
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H A D | xc_xncap.F | 35 & Amat, Cmat, nq, ipol, Ex, qwght,ldew,func) 38 & Amat, Amat2, Cmat, Cmat2, nq, ipol, Ex, 42 & Amat, Amat2, Amat3, Cmat, Cmat2, Cmat3, 207 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + 2d0*Ax*rho43*dFx*d1s*fac 342 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + 469 Cmat(n,D1_GBB) = Cmat(n,D1_GBB) + 0.5d0*Ax*rho43*dFx*d1s*fac
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/nwpwxc/ |
H A D | nwpwxc_x_sogga.F | 46 & rgamma, ffunc, Amat, Cmat) 103 double precision Cmat(nq,*) !< [Output] The derivative wrt rgamma 297 Cmat(n,D1_GAA)=Cmat(n,D1_GAA)+Eloc*dFggaxdG*wght 396 Cmat(n,D1_GAA)= Cmat(n,D1_GAA) + Eloc*dFggaxdG*wght 488 Cmat(n,D1_GBB)= Cmat(n,D1_GBB) + Eloc*dFggaxdG*wght
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H A D | nwpwxc_c_p91.F | 43 & Amat, Cmat) 46 & rgamma, ffunc, Amat, Amat2, Cmat, Cmat2) 73 double precision Cmat(nq,*) !< [Output] The derivative wrt rgamma 854 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + dH0dg*rhoval*wght 856 Cmat(n,D1_GAB) = Cmat(n,D1_GAB) + dH0dg*rhoval*wght*2.0d0 859 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + dH0dg*rhoval*wght 861 Cmat(n,D1_GAB) = Cmat(n,D1_GAB) + dH0dg*rhoval*wght*2.0d0 863 Cmat(n,D1_GBB) = Cmat(n,D1_GBB) + dH0dg*rhoval*wght
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H A D | nwpwxc_c_p91_vwn5.F | 50 & ffunc, Amat, Cmat) 54 & Cmat, Cmat2) 81 double precision Cmat(nq,*) !< [Output] The derivative wrt rgamma 862 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + dH0dg*rhoval*wght 864 Cmat(n,D1_GAB) = Cmat(n,D1_GAB) + dH0dg*rhoval*wght*2.0d0 867 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + dH0dg*rhoval*wght 869 Cmat(n,D1_GAB) = Cmat(n,D1_GAB) + dH0dg*rhoval*wght*2.0d0 871 Cmat(n,D1_GBB) = Cmat(n,D1_GBB) + dH0dg*rhoval*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 | 46 & rgamma, ffunc, Amat, Cmat) 103 double precision Cmat(nq,*) !< [Output] The derivative wrt rgamma 297 Cmat(n,D1_GAA)=Cmat(n,D1_GAA)+Eloc*dFggaxdG*wght 396 Cmat(n,D1_GAA)= Cmat(n,D1_GAA) + Eloc*dFggaxdG*wght 488 Cmat(n,D1_GBB)= Cmat(n,D1_GBB) + Eloc*dFggaxdG*wght
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H A D | nwpwxc_c_p91.F | 43 & Amat, Cmat) 46 & rgamma, ffunc, Amat, Amat2, Cmat, Cmat2) 73 double precision Cmat(nq,*) !< [Output] The derivative wrt rgamma 854 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + dH0dg*rhoval*wght 856 Cmat(n,D1_GAB) = Cmat(n,D1_GAB) + dH0dg*rhoval*wght*2.0d0 859 Cmat(n,D1_GAA) = Cmat(n,D1_GAA) + dH0dg*rhoval*wght 861 Cmat(n,D1_GAB) = Cmat(n,D1_GAB) + dH0dg*rhoval*wght*2.0d0 863 Cmat(n,D1_GBB) = Cmat(n,D1_GBB) + dH0dg*rhoval*wght
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/dports/science/hypre/hypre-2.23.0/src/FEI_mv/fei-hypre/ |
H A D | hypre_schur_reduce.cxx | 61 HYPRE_IJMatrix Cmat, CTmat, Mmat; in buildSchurReducedSystem() local 267 CStartCol, CStartCol+CNCols-1, &Cmat); in buildSchurReducedSystem() 304 ierr += HYPRE_IJMatrixInitialize(Cmat); in buildSchurReducedSystem() 369 HYPRE_IJMatrixAssemble(Cmat); in buildSchurReducedSystem() 516 HYPRE_IJMatrixDestroy(Cmat); in buildSchurReducedSystem() 934 HYA12_ = Cmat; in buildSchurReducedSystem() 1181 HYPRE_IJMatrix Cmat, Mmat; in buildSchurReducedRHS() local 1240 Cmat = HYA12_; in buildSchurReducedRHS() 1595 HYPRE_IJMatrixAssemble(Cmat); in buildSchurReducedSystem2() 1825 HYPRE_IJMatrixDestroy(Cmat); in buildSchurReducedSystem2() [all …]
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/Fermion/ |
H A D | BackflowTransformation.h | 122 GradMatrix_t Cmat; variable 491 if (Cmat.size() == 0) in evaluateDerivatives() 509 Cmat.resize(numParams, NumTargets); in evaluateDerivatives() 518 Cmat = 0.0; in evaluateDerivatives() 528 bfFuns[i]->evaluateWithDerivatives(P, QP, Bmat_full, Amat, Cmat, Ymat, Xmat); in evaluateDerivatives() 534 if (Cmat.size() == 0) in testDeriv() 537 Cmat.resize(numParams, NumTargets); in testDeriv() 544 Cmat = 0.0; in testDeriv() 555 bfFuns[i]->evaluateWithDerivatives(P, QP, Bmat_full, Amat, Cmat, Ymat, Xmat); in testDeriv() 626 df = (((qp_1[k])[q] - (qp_2[k])[q]) / (2.0 * dh) - Cmat(i, k)[q]); in testDeriv()
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/dports/science/py-scipy/scipy-1.7.1/scipy/sparse/csgraph/tests/ |
H A D | test_matching.py | 127 Cmat = coo_matrix((Cdata, (Crow, Ccol))).tocsr() 129 B = Rmat * A * Cmat 144 Cmat = coo_matrix((Cdata, (Crow, Ccol))).tocsr() 145 C2 = B * Cmat
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/dports/science/frontistr/FrontISTR-c66bdc397de319ca59a0565b3f3b1a3b33f0c50c/hecmw1/src/solver/matrix/ |
H A D | hecmw_local_matrix.f90 | 2443 Cmat%nr = nr 2444 Cmat%nc = nc 2445 Cmat%nnz = 0 2470 Cmat%index(i) = Cmat%index(i-1) + icnt 2472 Cmat%nnz = Cmat%index(nr) 2473 allocate(Cmat%item(Cmat%nnz)) 2474 allocate(Cmat%A(ndof2*Cmat%nnz)) 3242 Cmat%nr = nr 3243 Cmat%nc = nc 3274 Cmat%index(i) = Cmat%index(i-1) + Cmat%index(i) [all …]
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