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/dports/science/tinker/tinker/other/
H A Dhessian.f88 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 …]
H A Debond4.f85 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)
H A Dagda.f288 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)
/dports/misc/vxl/vxl-3.3.2/core/vgl/algo/tests/
H A Dtest_h_matrix_1d.cxx93 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 …]
H A Dtest_h_matrix_2d.cxx254 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()
/dports/science/tinker/tinker/source/
H A Dtesthess.f42 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 …]
H A Dhessian.f19 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)
H A Dgda.f274 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)
H A Dtimer.f35 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)
H A Dvibrate.f53 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)
H A Dnewton.f308 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)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/
H A Dstability.py118 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/
H A Ddirect_spin1.py158 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 …]
H A Ddirect_uhf.py139 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 …]
H A Ddirect_spin0.py104 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/tdscf/
H A Duhf.py25 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
H A Drhf.py29 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
H A Dkrhf.py60 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)
H A Dkuhf.py62 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)
/dports/science/PETSc/petsc-3.14.1/src/mat/impls/hypre/
H A Dmhypre.c172 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 …]
/dports/science/tinker/tinker/mscale/
H A Dmslave.f56 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)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/
H A Dstability.py54 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]
/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/
H A Do_bands.f9053 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)
/dports/science/xtb/xtb-6.4.1/src/type/
H A Dbasisset.f9060 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)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/test/
H A Dtest_newton_casscf.py81 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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