/dports/science/tinker/tinker/other/ |
H A D | hessian.f | 88 hdiag(1,i) = hdiag(1,i) + hessx(1,i) 89 hdiag(2,i) = hdiag(2,i) + hessy(2,i) 90 hdiag(3,i) = hdiag(3,i) + hessz(3,i) 103 hdiag(1,i) = hdiag(1,i) + abs(hessx(j,i)) 104 hdiag(j,i) = hdiag(j,i) + abs(hessx(j,i)) 114 hdiag(1,i) = hdiag(1,i) + abs(hessx(j,k)) 115 hdiag(j,k) = hdiag(j,k) + abs(hessx(j,k)) 127 hdiag(2,i) = hdiag(2,i) + abs(hessy(3,i)) 128 hdiag(3,i) = hdiag(3,i) + abs(hessy(3,i)) 137 hdiag(2,i) = hdiag(2,i) + abs(hessy(j,k)) [all …]
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H A D | ebond4.f | 85 hdiag(1,i) = hdiag(1,i) + d2e(1,1) 86 hdiag(2,i) = hdiag(2,i) + d2e(2,2) 87 hdiag(3,i) = hdiag(3,i) + d2e(3,3) 88 hdiag(1,k) = hdiag(1,k) + d2e(1,1) 89 hdiag(2,k) = hdiag(2,k) + d2e(2,2) 90 hdiag(3,k) = hdiag(3,k) + d2e(3,3)
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H A D | agda.f | 288 real*8 hdiag(maxvar),h(maxhess) 313 call hessian (h,hinit,hstop,hindex,hdiag) 320 sum = hdiag(3*i-2) + hdiag(3*i-1) + hdiag(3*i) 387 subroutine gda3 (mode,xx,h,hinit,hstop,hindex,hdiag) 394 real*8 xx(maxvar),hdiag(maxvar),h(maxhess) 413 call hessian (h,hinit,hstop,hindex,hdiag) 687 real*8 h(maxhess),hdiag(3,maxatm) 699 call hessian (h,hinit,hstop,hindex,hdiag) 707 matrix(ihess) = hdiag(j,i)
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/dports/misc/vxl/vxl-3.3.2/core/vgl/algo/tests/ |
H A D | test_h_matrix_1d.cxx | 93 vgl_homg_point_1d<double> hdiag(M[0][0], M[1][1]); in test_compute_svd() local 94 std::cout << "The normalized upper diagonal " << hdiag << std::endl; in test_compute_svd() 95 TEST_NEAR("recover 2x scale matrix", hdiag - vgl_homg_point_1d<double>(5, -4), 0.0, 1e-06); in test_compute_svd() 121 vgl_homg_point_1d<double> hdiag(M[0][0], M[1][1]); in test_compute_linear() local 122 std::cout << "The normalized upper diagonal " << hdiag << std::endl; in test_compute_linear() 123 TEST_NEAR("recover 2x scale matrix", hdiag - vgl_homg_point_1d<double>(5, -4), 0.0, 1e-06); in test_compute_linear() 149 vgl_homg_point_1d<double> hdiag(M[0][0], M[1][1]); in test_compute_3point() local 150 std::cout << "The normalized upper diagonal " << hdiag << std::endl; in test_compute_3point() 151 TEST_NEAR("recover 2x scale matrix", hdiag - vgl_homg_point_1d<double>(2, 3), 0.0, 1e-06); in test_compute_3point() 177 vgl_homg_point_1d<double> hdiag(M[0][0], M[1][1]); in test_compute_optimize() local [all …]
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H A D | test_h_matrix_2d.cxx | 254 vgl_homg_point_2d<double> hdiag(M[0][0], M[1][1], M[2][2]); in test_compute_linear_points() local 255 std::cout << "The normalized upper diagonal " << hdiag << '\n'; in test_compute_linear_points() 256 TEST_NEAR("recover 2x scale matrix", length(hdiag - p23), 0.0, 1e-06); in test_compute_linear_points() 303 vgl_homg_point_2d<double> hdiag(M[0][0], M[1][1], M[2][2]); in test_compute_linear_lines() local 304 std::cout << "The normalized upper diagonal " << hdiag << '\n'; in test_compute_linear_lines() 306 TEST_NEAR("recover 2x scale matrix", length(hdiag - p23), 0.0, 1e-06); in test_compute_linear_lines() 356 vgl_homg_point_2d<double> hdiag(M[0][0], M[1][1], M[2][2]); in test_compute_4point() local 357 std::cout << "The normalized upper diagonal " << hdiag << '\n'; in test_compute_4point() 358 TEST_NEAR("recover 2x scale matrix", length(hdiag - p23), 0.0, 1e-06); in test_compute_4point()
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/dports/science/tinker/tinker/source/ |
H A D | testhess.f | 42 real*8, allocatable :: hdiag(:,:) 178 allocate (hdiag(3,n)) 199 call hessian (h,hinit,hstop,hindex,hdiag) 284 diff = abs(hdiag(j,i)-nhess(j,i,j,i)) 387 write (iout,260) i,(hdiag(j,i),j=1,3) 390 write (iout,270) i,(hdiag(j,i),j=1,3) 393 write (iout,280) i,(hdiag(j,i),j=1,3) 405 sum = sum + hdiag(j,i) 455 write (ihes,380) ((hdiag(j,i),j=1,3),i=1,n) 458 write (ihes,390) ((hdiag(j,i),j=1,3),i=1,n) [all …]
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H A D | hessian.f | 19 subroutine hessian (h,hinit,hstop,hindex,hdiag) argument 42 real*8 hdiag(3,*) local 56 hdiag(j,i) = 0.0d0 174 hdiag(1,i) = hdiag(1,i) + hessx(1,i) 175 hdiag(2,i) = hdiag(2,i) + hessy(2,i) 176 hdiag(3,i) = hdiag(3,i) + hessz(3,i)
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H A D | gda.f | 274 real*8, allocatable :: hdiag(:) local 332 allocate (hdiag(3*n)) 337 call hessian (h,hinit,hstop,hindex,hdiag) 343 sum = hdiag(3*i-2) + hdiag(3*i-1) + hdiag(3*i) 352 deallocate (hdiag) 422 subroutine gda3 (mode,xx,h,hinit,hstop,hindex,hdiag) argument 430 real*8 hdiag(*) local 450 call hessian (h,hinit,hstop,hindex,hdiag)
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H A D | timer.f | 35 real*8, allocatable :: hdiag(:,:) 92 allocate (hdiag(3,n)) 142 call hessian (h,hinit,hstop,hindex,hdiag) 177 call hessian (h,hinit,hstop,hindex,hdiag) 192 deallocate (hdiag)
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H A D | vibrate.f | 53 real*8, allocatable :: hdiag(:,:) 75 allocate (hdiag(3,n)) 95 call hessian (h,hinit,hstop,hindex,hdiag) 104 matrix(ihess) = hdiag(j,i) 136 matrix(ihess) = hdiag(j,i) / mass(i) 164 deallocate (hdiag)
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H A D | newton.f | 308 subroutine newton2 (mode,xx,h,hinit,hstop,hindex,hdiag) argument 319 real*8 hdiag(*) local 340 call hessian (h,hinit,hstop,hindex,hdiag) 369 hdiag(i) = hdiag(k)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
H A D | stability.py | 118 hdiag *= 2 120 hdiagd = hdiag - e 143 hdiag *= 2 145 hdiagd = hdiag - e 198 hdiag[sym_forbid] = 0 199 hdiag = hdiag.ravel() 237 return hop_real2complex, hdiag, hop_rhf2uhf, hdiag 276 hdiag *= 2 278 hdiagd = hdiag - e 304 hdiag *= 2 [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/ |
H A D | direct_spin1.py | 158 hdiag = numpy.empty(na*nb) 171 return hdiag 202 if hdiag is None: 204 if hdiag.size < np: 205 addr = numpy.arange(hdiag.size) 241 h0[idx,idx] = hdiag[addr] 431 def _get_init_guess(na, nb, nroots, hdiag): argument 439 addrs = numpy.argsort(hdiag)[:nroots] 450 def get_init_guess(norb, nelec, nroots, hdiag): argument 485 nroots = min(hdiag.size, nroots) [all …]
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H A D | direct_uhf.py | 139 hdiag = numpy.empty(na*nb) 158 return numpy.asarray(hdiag) 182 def pspace(h1e, eri, norb, nelec, hdiag=None, np=400): argument 189 if hdiag is None: 190 hdiag = make_hdiag(h1e, eri, norb, nelec) 191 if hdiag.size < np: 192 addr = numpy.arange(hdiag.size) 195 addr = numpy.argpartition(hdiag, np-1)[:np] 197 addr = numpy.argsort(hdiag)[:np] 216 h0[i,i] = hdiag[addr[i]] [all …]
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H A D | direct_spin0.py | 104 hdiag = direct_spin1.make_hdiag(h1e, eri, norb, nelec) 105 na = int(numpy.sqrt(hdiag.size)) 107 hdiag = lib.transpose_sum(hdiag.reshape(na,na), inplace=True) * .5 108 return hdiag.ravel() 186 def get_init_guess(norb, nelec, nroots, hdiag): argument 197 for addr in numpy.argsort(hdiag): 247 hdiag = fci.make_hdiag(h1e, eri, norb, nelec) 248 nroots = min(hdiag.size, nroots) 288 precond = fci.make_precond(hdiag, pw, pv, addr) 355 def get_init_guess(self, norb, nelec, nroots, hdiag): argument [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/tdscf/ |
H A D | uhf.py | 25 vind, hdiag = uhf.TDA.gen_vind(self, mf) 29 return vindp, hdiag 39 vind, hdiag = uhf.TDHF.gen_vind(self, mf) 43 return vindp, hdiag
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H A D | rhf.py | 29 vind, hdiag = rhf.TDA.gen_vind(self, mf) 33 return vindp, hdiag 43 vind, hdiag = rhf.TDHF.gen_vind(self, mf) 47 return vindp, hdiag
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H A D | krhf.py | 60 hdiag = numpy.hstack([x.ravel() for x in e_ia]) 86 return vind, hdiag 114 vind, hdiag = self.gen_vind(self._scf) 115 precond = self.get_precond(hdiag) 159 hdiag = numpy.hstack([x.ravel() for x in e_ia]) 160 tot_x = hdiag.size 161 hdiag = numpy.hstack((hdiag, -hdiag)) 197 return vind, hdiag 214 vind, hdiag = self.gen_vind(self._scf) 215 precond = self.get_precond(hdiag)
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H A D | kuhf.py | 62 hdiag = numpy.hstack([x.ravel() for x in (e_ia_a + e_ia_b)]) 98 return vind, hdiag 127 vind, hdiag = self.gen_vind(self._scf) 128 precond = self.get_precond(hdiag) 175 hdiag = numpy.hstack([x.ravel() for x in (e_ia_a + e_ia_b)]) 176 hdiag = numpy.hstack((hdiag, -hdiag)) 230 return vind, hdiag 243 vind, hdiag = self.gen_vind(self._scf) 244 precond = self.get_precond(hdiag)
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/dports/science/PETSc/petsc-3.14.1/src/mat/impls/hypre/ |
H A D | mhypre.c | 172 hypre_CSRMatrix *hdiag; in MatHYPRE_IJMatrixFastCopy_SeqAIJ() local 234 hjj = hdiag->j; in MatHYPRE_IJMatrixFastCopy_MPIAIJ() 298 hdi = hypre_CSRMatrixI(hdiag); in MatConvert_HYPRE_IS() 299 hdj = hypre_CSRMatrixJ(hdiag); in MatConvert_HYPRE_IS() 681 hypre_CSRMatrixI(hdiag) = hi; in MatAIJGetParCSR_Private() 682 hypre_CSRMatrixJ(hdiag) = hj; in MatAIJGetParCSR_Private() 686 hypre_CSRMatrixSetRownnz(hdiag); in MatAIJGetParCSR_Private() 717 hypre_CSRMatrix *hdiag,*hoffd; in MatAIJRestoreParCSR_Private() local 728 hi = hypre_CSRMatrixI(hdiag); in MatAIJRestoreParCSR_Private() 729 hj = hypre_CSRMatrixJ(hdiag); in MatAIJRestoreParCSR_Private() [all …]
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/dports/science/tinker/tinker/mscale/ |
H A D | mslave.f | 56 real*8, allocatable :: hdiag(:,:) 91 allocate (hdiag(3,n)) 175 call hessian (h,hinit,hstop,hindex,hdiag) 186 ddx2(m) = hdiag(j,i) 208 deallocate (hdiag)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/ |
H A D | stability.py | 54 g, hop, hdiag = newton_ah.gen_g_hop_rhf(mf, mf.mo_coeff, mf.mo_occ) 56 hdiagd = hdiag*2 - e 68 x0[g!=0] = 1. / hdiag[g!=0] 115 hdiag = [(fvv[k].diagonal().real[:,None]-foo[k].diagonal().real) * 2 117 hdiag = numpy.hstack([x.ravel() for x in hdiag]) 142 return hop_rhf2uhf, hdiag 166 g, hop, hdiag = newton_ah.gen_g_hop_uhf(mf, mf.mo_coeff, mf.mo_occ) 168 hdiagd = hdiag*2 - e 175 x0[g!=0] = 1. / hdiag[g!=0]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/ |
H A D | o_bands.f90 | 53 REAL(kind=DP), ALLOCATABLE :: hdiag(:) local 86 allocate(hdiag(npw)) 100 hdiag(ig)=1.d0!/(1.d0+g2kin(ig)) 102 hdiag(ig)=0.d0 105 hdiag=1.d0 113 …call o_1psi_gamma( numv, v_states, o_basis(:,1), psi_test,.false.,hdiag,ptype,fcw_number,fcw_state… 144 … ethr, 100, .true., notconv, avg_iter, numv, v_states,hdiag,ptype,fcw_number,fcw_state,fcw_mat) 170 …call o_1psi_gamma( numv, v_states, o_basis(:,iw), psi_test,.false.,hdiag,ptype,fcw_number,fcw_stat… 195 deallocate(hdiag)
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/dports/science/xtb/xtb-6.4.1/src/type/ |
H A D | basisset.f90 | 60 real(wp),allocatable :: hdiag(:) ! BF -> level energy component 92 allocate( self%hdiag(nbf), source = 0.0_wp ) 122 if(allocated(self%hdiag)) deallocate(self%hdiag)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/test/ |
H A D | test_newton_casscf.py | 81 gall, gop, hop, hdiag = newton_casscf.gen_g_hop(mc, mo, ci0, mc.ao2mo(mo)) 83 self.assertAlmostEqual(lib.finger(hdiag), -4.6864640132374618, 8) 99 gall, gop, hop, hdiag = newton_casscf.gen_g_hop(sa, mo, ci0, sa.ao2mo(mo)) 101 self.assertAlmostEqual(lib.finger(hdiag), -63.6527761153809, 8)
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