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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/
H A Dxc_xpbe96.F13 & 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
H A Dxc_optc.F5 & Amat, Cmat, nq, Ec, qwght,ldew,func)
32 double precision Amat(nq,ipol), Cmat(nq,*)
70 & delrho, Amat, Cmat, nq, 2,
H A Dxc_cm11.F3 & 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
H A Dxc_xsogga.F2 & 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
H A Dxc_perdew86.F3 & 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
H A Dxc_xwpbe.F22 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
H A Dxc_ctpss03.F18 & 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
H A Dxc_xncap.F35 & 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
H A Dxc_cr2scanl.F23 & 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 +
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/
H A Dxc_xpbe96.F13 & 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
H A Dxc_optc.F5 & Amat, Cmat, nq, Ec, qwght,ldew,func)
32 double precision Amat(nq,ipol), Cmat(nq,*)
70 & delrho, Amat, Cmat, nq, 2,
H A Dxc_xsogga.F2 & 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
H A Dxc_perdew86.F3 & 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
H A Dxc_xwpbe.F22 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
H A Dxc_ctpss03.F18 & 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
H A Dxc_xncap.F35 & 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
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/nwpwxc/
H A Dnwpwxc_x_sogga.F46 & 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
H A Dnwpwxc_c_p91.F43 & 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
H A Dnwpwxc_c_p91_vwn5.F50 & 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/
H A Dnwpwxc_x_sogga.F46 & 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
H A Dnwpwxc_c_p91.F43 & 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
/dports/science/hypre/hypre-2.23.0/src/FEI_mv/fei-hypre/
H A Dhypre_schur_reduce.cxx61 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 …]
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/Fermion/
H A DBackflowTransformation.h122 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()
/dports/science/py-scipy/scipy-1.7.1/scipy/sparse/csgraph/tests/
H A Dtest_matching.py127 Cmat = coo_matrix((Cdata, (Crow, Ccol))).tocsr()
129 B = Rmat * A * Cmat
144 Cmat = coo_matrix((Cdata, (Crow, Ccol))).tocsr()
145 C2 = B * Cmat
/dports/science/frontistr/FrontISTR-c66bdc397de319ca59a0565b3f3b1a3b33f0c50c/hecmw1/src/solver/matrix/
H A Dhecmw_local_matrix.f902443 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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