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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/
H A Dcasci.py77 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 …]
H A Dmp2.py73 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))
H A Dccsd.py90 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))
H A Dccsd_slow.py52 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)
/dports/science/py-pyscf/pyscf-2.0.1/examples/qmmm/
H A D30-force_on_mm_particles.py113 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]
/dports/math/scilab/scilab-6.1.1/scilab/modules/scicos/macros/scicos_scicos/
H A Dc_pass1.sci392 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)];
/dports/science/libgridxc/libgridxc-libgridxc-0.9.6/Testers/
H A Dtest1.f9060 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(:,:) &
/dports/science/siesta/siesta-4.1.5/Src/SiestaXC/Testers/
H A Dtest1.f9060 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(:,:) &
/dports/science/mcstas-comps/mcstas-comps-2.5-src/contrib/
H A DSNS_source.comp146 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 …]
/dports/science/frontistr/FrontISTR-c66bdc397de319ca59a0565b3f3b1a3b33f0c50c/fistr1/src/analysis/static/
H A Dsolve_LINEQ_iter_contact.f901548 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 …]
/dports/science/R-cran-eco/eco/src/
H A DgibbsEM.c530 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()
/dports/science/py-OpenMC/openmc-0.12.2/openmc/data/
H A Dreconstruct.pyx383 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)
/dports/science/openmc/openmc-0.12.2/openmc/data/
H A Dreconstruct.pyx383 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)
/dports/biology/viennarna/ViennaRNA-2.4.18/src/RNAlocmin/
H A Dpknots.h56 inline bool Imat(int a, int b) { in Imat() function
H A Dpknots.cpp1042 if (cross_pk->Imat(inside, i)) { in ViableInsert()
/dports/science/jdftx/jdftx-1.6.0/jdftx/electronic/
H A DVibrations.cpp278 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()
/dports/science/R-cran-eco/eco/R/
H A Deminfo.R384 Imat<- -Icom functionVar
385 n.par<-dim(Imat)[1]
445 Icom.tran<-T1%*%Imat%*%t(T1)
/dports/science/hypre/hypre-2.23.0/src/FEI_mv/fei-hypre/
H A DHYPRE_SlideReduction.cxx2716 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 …]
/dports/math/lidia/lidia-2.3.0+latte-patches-2014-10-04/src/number_fields/quadratic_order/
H A Dquadratic_order2.cc565 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()
/dports/math/py-cvxpy/cvxpy-1.1.17/cvxpy/tests/
H A Dtest_linear_cone.py158 Imat = Constant([[1, 0], [0, 1]])
161 4*Imat @ self.z == self.x,
H A Dtest_problem.py606 Imat = Constant([[1, 0], [0, 1]])
609 4*Imat @ self.z == self.x,
/dports/science/PETSc/petsc-3.14.1/src/binding/petsc4py/src/PETSc/
H A DTAO.pyx261 cdef PetscMat Imat = NULL
262 if I is not None: Imat = I.mat
263 CHKERR( TaoSetJacobianStateRoutine(self.tao, Jmat, Pmat, Imat,
/dports/math/gismo/gismo-21.12.0/extensions/gsStructuralAnalysis/
H A DgsTimeIntegrator.hpp121 gsSparseMatrix<T>Imat(m_dofs,m_dofs); in constructSystemExplEuler() local
122 Imat.setIdentity(); in constructSystemExplEuler()
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/externals/pb_s_am/doc/source/pbsam/
H A Dpbsam_examples.rst57 Imat: Surface integral files
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/test/
H A Dtest_casci.py110 Imat = numpy.einsum('pjkl,qjkl->pq', eri0, dm2)

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