/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/ |
H A D | casci.py | 77 Imat = numpy.zeros((nmo,nmo)) 80 Imat[:,ncore:nocc] += lib.einsum('uviw,vuwt->it', aapa, casdm2) 84 zvec = numpy.zeros_like(Imat) 87 zvec[nocc:,neleca:nocc] = Imat[nocc:,neleca:nocc] / -ee[nocc:,neleca:nocc] 93 xvo += Imat[neleca:,:neleca] - Imat[:neleca,neleca:].T 110 Imat[:ncore,ncore:neleca] = 0 111 Imat[ncore:neleca,:ncore] = 0 112 Imat[nocc:,neleca:nocc] = 0 113 Imat[neleca:nocc,nocc:] = 0 114 Imat[neleca:,:neleca] = Imat[:neleca,neleca:].T [all …]
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H A D | mp2.py | 73 Imat = numpy.zeros((nao,nao)) 96 Imat += lib.einsum('ipx,iqx->pq', eri0.reshape(nf,nao,-1), dm2buf) 122 Imat = reduce(numpy.dot, (mo_coeff.T, Imat, mp._scf.get_ovlp(), mo_coeff)) * -1 126 dco = Imat[OF[:,None],OA] / (mo_energy[OF,None] - mo_energy[OA]) 127 dfv = Imat[VF[:,None],VA] / (mo_energy[VF,None] - mo_energy[VA]) 141 Xvo+= Imat[:nocc,nocc:].T - Imat[nocc:,:nocc] 146 Imat[nocc:,:nocc] = Imat[:nocc,nocc:].T 147 im1 = reduce(numpy.dot, (mo_coeff, Imat, mo_coeff.T))
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H A D | ccsd.py | 90 Imat = numpy.zeros((nao,nao)) 107 Imat += lib.einsum('ipx,iqx->pq', eri0.reshape(nf,nao,-1), dm2buf) 127 Imat = reduce(numpy.dot, (mo_coeff.T, Imat, mycc._scf.get_ovlp(), mo_coeff)) * -1 131 dco = Imat[OF[:,None],OA] / (mo_energy[OF,None] - mo_energy[OA]) 132 dfv = Imat[VF[:,None],VA] / (mo_energy[VF,None] - mo_energy[VA]) 146 Xvo+= Imat[:nocc,nocc:].T - Imat[nocc:,:nocc] 151 Imat[nocc:,:nocc] = Imat[:nocc,nocc:].T 152 im1 = reduce(numpy.dot, (mo_coeff, Imat, mo_coeff.T))
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H A D | ccsd_slow.py | 52 Imat = numpy.einsum('jqrs,iqrs->ij', dm2, eri) * -1 53 Ioo = Imat[:nocc,:nocc] 54 Ivv = Imat[nocc:,nocc:] 66 Xvo += Imat[:nocc,nocc:].T - Imat[nocc:,:nocc] 69 Imat[nocc:,:nocc] = Imat[:nocc,nocc:].T 144 de2[i] += numpy.einsum('ij,ji', sx, Imat)
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/dports/science/py-pyscf/pyscf-2.0.1/examples/qmmm/ |
H A D | 30-force_on_mm_particles.py | 113 Imat = numpy.zeros((nao,nao)) 133 Imat += lib.einsum('ipx,iqx->pq', eri0.reshape(nf,nao,-1), dm2buf) 144 Imat = reduce(numpy.dot, (mo_coeff.T, Imat, mp._scf.get_ovlp(), mo_coeff)) * -1 148 dco = Imat[OF[:,None],OA] / (mo_energy[OF,None] - mo_energy[OA]) 149 dfv = Imat[VF[:,None],VA] / (mo_energy[VF,None] - mo_energy[VA]) 163 Xvo+= Imat[:nocc,nocc:].T - Imat[nocc:,:nocc]
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/dports/math/scilab/scilab-6.1.1/scilab/modules/scicos/macros/scicos_scicos/ |
H A D | c_pass1.sci | 392 Imat=[]; 395 Imat=[Imat;[kue(2:$) kue(1).*ones(kue(2:$))]]; 397 mat=[Ts(Imat(:,1),1:3) Ts(Imat(:,2),1:3)] 410 Imat=[]; 414 Imat=[Imat;[ones(jue).*.kue jue.*.ones(kue)]]; 416 mat=[Ts(Imat(:,1),1:2) Ts(Imat(:,2),1:2)] 446 Imat=[]; 450 Imat=[ones(jue).*.kue jue.*.ones(kue)]; 451 mat1=[mat(Imat(:,1),1:2), mat(Imat(:,2),3:4)];
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/dports/science/libgridxc/libgridxc-libgridxc-0.9.6/Testers/ |
H A D | test1.f90 | 60 complex(dp):: densMat(2,2), gradDensMat(3,2,2), Imat(2,2), & variable 94 Imat(1,:) = (/c1, c0/) ! Identity matrix 95 Imat(2,:) = (/c0, c1/) 138 densMat(:,:) = densTot/2 * Imat(:,:) + densPol/2 * polDirMat(:,:) 157 gradDensMat(ix,:,:) = gradDensTot(ix)/2 * Imat(:,:) &
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/dports/science/siesta/siesta-4.1.5/Src/SiestaXC/Testers/ |
H A D | test1.f90 | 60 complex(dp):: densMat(2,2), gradDensMat(3,2,2), Imat(2,2), & variable 86 Imat(1,:) = (/c1, c0/) ! Identity matrix 87 Imat(2,:) = (/c0, c1/) 130 densMat(:,:) = densTot/2 * Imat(:,:) + densPol/2 * polDirMat(:,:) 149 gradDensMat(ix,:,:) = gradDensTot(ix)/2 * Imat(:,:) &
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/dports/science/mcstas-comps/mcstas-comps-2.5-src/contrib/ |
H A D | SNS_source.comp | 146 Imat[idx3][idx2]=Icoltmp[idx1]; 152 Imat[idx3][idx2]=Icoltmp[idx1]; 160 Imat[idx3][idx2]=Icoltmp[idx1]; 413 double **Imat; 427 Imat=malloc(200*sizeof(double*)); 429 Imat[idx1]=malloc(500*sizeof(double)); 444 tyval[0]=Imat[0][0]; 449 //printf("idx2 %d idx1 %d tyval: %g\n",idx2,idx1,Imat[idx2][idx1]); 450 tyval[idx2]=Imat[idx2][idx1]; 465 free(Imat[idx1]); [all …]
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/dports/science/frontistr/FrontISTR-c66bdc397de319ca59a0565b3f3b1a3b33f0c50c/fistr1/src/analysis/static/ |
H A D | solve_LINEQ_iter_contact.f90 | 1548 Imat%nr = BTmat%nr 1549 Imat%nc = BTmat%nc 1550 Imat%nnz = Imat%nr 1551 Imat%ndof = ndof 1552 allocate(Imat%index(0:Imat%nr)) 1553 allocate(Imat%item(Imat%nnz)) 1554 Imat%index(0) = 0 1555 do i = 1, Imat%nr 1557 Imat%item(i) = i 1559 allocate(Imat%A(ndof2 * Imat%nnz)) [all …]
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/dports/science/R-cran-eco/eco/src/ |
H A D | gibbsEM.c | 530 double Imat[2][2]; in ecoMStep() local 531 Imat[0][0]=Suff[2]-2*pdTheta[0]*Suff[0]+pdTheta[0]*pdTheta[0]; //I_11 in ecoMStep() 532 Imat[1][1]=Suff[3]-2*Suff[1]*pdTheta[1]+pdTheta[1]*pdTheta[1]; //I_22 in ecoMStep() 533 Imat[0][1]=Suff[4]-Suff[0]*pdTheta[1]-Suff[1]*pdTheta[0]+pdTheta[0]*pdTheta[1]; //I_12 in ecoMStep() 535 …pdTheta[2]=(Imat[0][0]-pdTheta[4]*Imat[0][1]*pow(Imat[0][0]/Imat[1][1],0.5))/(1-pdTheta[4]*pdTheta… in ecoMStep() 536 …pdTheta[3]=(Imat[1][1]-pdTheta[4]*Imat[0][1]*pow(Imat[1][1]/Imat[0][0],0.5))/(1-pdTheta[4]*pdTheta… in ecoMStep()
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/dports/science/py-OpenMC/openmc-0.12.2/openmc/data/ |
H A D | reconstruct.pyx | 383 cdef np.ndarray[double complex, ndim=2] K, Imat, U 488 Imat = inv(one - K) 489 U = Ubar*(2*Imat - one) # ENDF-102, Eq. D.27 494 fission += 4*gJ*(cabs(Imat[1,0])**2 + cabs(Imat[2,0])**2)
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/dports/science/openmc/openmc-0.12.2/openmc/data/ |
H A D | reconstruct.pyx | 383 cdef np.ndarray[double complex, ndim=2] K, Imat, U 488 Imat = inv(one - K) 489 U = Ubar*(2*Imat - one) # ENDF-102, Eq. D.27 494 fission += 4*gJ*(cabs(Imat[1,0])**2 + cabs(Imat[2,0])**2)
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/dports/biology/viennarna/ViennaRNA-2.4.18/src/RNAlocmin/ |
H A D | pknots.h | 56 inline bool Imat(int a, int b) { in Imat() function
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H A D | pknots.cpp | 1042 if (cross_pk->Imat(inside, i)) { in ViableInsert()
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/dports/science/jdftx/jdftx-1.6.0/jdftx/electronic/ |
H A D | Vibrations.cpp | 278 matrix Imat(3,3); for(int j=0; j<3; j++) for(int k=0; k<3; k++) Imat.set(j,k, I(j,k)); in calculate() local 279 matrix Ievecs; diagMatrix Ieigs; Imat.diagonalize(Ievecs, Ieigs); in calculate()
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/dports/science/R-cran-eco/eco/R/ |
H A D | eminfo.R | 384 Imat<- -Icom functionVar 385 n.par<-dim(Imat)[1] 445 Icom.tran<-T1%*%Imat%*%t(T1)
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/dports/science/hypre/hypre-2.23.0/src/FEI_mv/fei-hypre/ |
H A D | HYPRE_SlideReduction.cxx | 2716 double *colVal, *colVal2, **Imat, **Imat2, *newColVal; in buildInvA22Mat() local 2836 Imat = hypre_TAlloc(double*, maxBlkSize , HYPRE_MEMORY_HOST); in buildInvA22Mat() 2843 for ( ic = 0; ic < groupSizes[ig]; ic++ ) Imat[ir][ic] = 0.0; in buildInvA22Mat() 2855 Imat[ir][is] = CT_AA[offset+ic]; in buildInvA22Mat() 2869 printf(" %e ", Imat[ir][ic]); in buildInvA22Mat() 2919 for ( ir = 0; ir < maxBlkSize; ir++ ) free( Imat[ir] ); in buildInvA22Mat() 2920 free( Imat ); in buildInvA22Mat() 3025 Imat = hypre_TAlloc(double*, maxBlkSize , HYPRE_MEMORY_HOST); in buildInvA22Mat() 3044 Imat[ir][is] = C_AA[offset+ic]; in buildInvA22Mat() 3067 for ( ir = 0; ir < maxBlkSize; ir++ ) free( Imat[ir] ); in buildInvA22Mat() [all …]
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/dports/math/lidia/lidia-2.3.0+latte-patches-2014-10-04/src/number_fields/quadratic_order/ |
H A D | quadratic_order2.cc | 565 matrix< bigint > Imat(1, 1), temp(1, 1); in set_transformations() local 572 Imat.resize(numFB, numFB); in set_transformations() 573 Imat.diag(1, 0); in set_transformations() 574 UINV.reginvimage(U, Imat); in set_transformations() 581 Imat.resize(dif, numFB); in set_transformations() 582 U.split_v(Imat, temp); in set_transformations() 586 Imat.resize(numFB, dif); in set_transformations() 587 UINV.split_h(Imat, temp); in set_transformations()
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/dports/math/py-cvxpy/cvxpy-1.1.17/cvxpy/tests/ |
H A D | test_linear_cone.py | 158 Imat = Constant([[1, 0], [0, 1]]) 161 4*Imat @ self.z == self.x,
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H A D | test_problem.py | 606 Imat = Constant([[1, 0], [0, 1]]) 609 4*Imat @ self.z == self.x,
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/dports/science/PETSc/petsc-3.14.1/src/binding/petsc4py/src/PETSc/ |
H A D | TAO.pyx | 261 cdef PetscMat Imat = NULL 262 if I is not None: Imat = I.mat 263 CHKERR( TaoSetJacobianStateRoutine(self.tao, Jmat, Pmat, Imat,
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/dports/math/gismo/gismo-21.12.0/extensions/gsStructuralAnalysis/ |
H A D | gsTimeIntegrator.hpp | 121 gsSparseMatrix<T>Imat(m_dofs,m_dofs); in constructSystemExplEuler() local 122 Imat.setIdentity(); in constructSystemExplEuler()
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/externals/pb_s_am/doc/source/pbsam/ |
H A D | pbsam_examples.rst | 57 Imat: Surface integral files
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/test/ |
H A D | test_casci.py | 110 Imat = numpy.einsum('pjkl,qjkl->pq', eri0, dm2)
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