/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
H A D | hdiag.f90 | 10 subroutine hdiag( npw, max_iter, avg_iter, et_ ) subroutine 49 call start_clock ('hdiag') argument 79 call stop_clock ('hdiag') argument
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/dports/science/berkeleygw/BGW-2.0.0/MeanField/SAPO/ |
H A D | hdiag.f90 | 99 logical, intent(in) :: fparafft,fparala,fblas,fvkbg 100 integer, intent(in) :: nk,ns,nbstart,nbend,nbmax,ng,ng_l,ng_g, & 101 ngk_l,ngk_g,nat,nsp,nkb,nhm 102 integer, intent(in) :: FFTgrid(3) 103 integer, intent(in) :: ngk(:) !< (nk) 104 integer, intent(in) :: ityp(:) !< (nat) 105 integer, intent(in) :: nh(:) !< (nsp) 106 integer, intent(in) :: gvec(:,:) !< (3,ng) 108 real(DP), intent(in) :: celvol 109 real(DP), intent(in) :: bdot(3,3) [all …]
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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 121 vgl_homg_point_1d<double> hdiag(M[0][0], M[1][1]); in test_compute_linear() local 149 vgl_homg_point_1d<double> hdiag(M[0][0], M[1][1]); in test_compute_3point() local 177 vgl_homg_point_1d<double> hdiag(M[0][0], M[1][1]); in test_compute_optimize() local
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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 303 vgl_homg_point_2d<double> hdiag(M[0][0], M[1][1], M[2][2]); in test_compute_linear_lines() local 356 vgl_homg_point_2d<double> hdiag(M[0][0], M[1][1], M[2][2]); in test_compute_4point() local
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/dports/science/tinker/tinker/source/ |
H A D | hessian.f | 19 subroutine hessian (h,hinit,hstop,hindex,hdiag) argument 42 real*8 hdiag(3,*) local
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H A D | gda.f | 274 real*8, allocatable :: hdiag(:) local 422 subroutine gda3 (mode,xx,h,hinit,hstop,hindex,hdiag) argument 430 real*8 hdiag(*) local
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H A D | newtrot.f | 285 subroutine newtrot2 (mode,xx,h,hinit,hstop,hindex,hdiag) argument 296 real*8 hdiag(*) local
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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
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H A D | monte.f | 688 subroutine mcm2 (mode,xx,h,hinit,hstop,hindex,hdiag) argument 699 real*8 hdiag(*) local
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H A D | scan.f | 324 subroutine scan2 (mode,xx,h,hinit,hstop,hindex,hdiag) argument 332 real*8 hdiag(*) local
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/dports/science/plumed/plumed2-2.7.2/src/tools/ |
H A D | Pbc.h | 58 Vector diag,hdiag,mdiag; variable
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/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/ |
H A D | o_rinitcgg.f90 | 10 SUBROUTINE o_rinitcgg( npwx, npw, nstart, numwp, psi, o_evc, e, numv, v_states,hdiag,ptype,fcw_numb… argument 42 REAL(kind=DP), INTENT(in) :: hdiag(npw)!inverse of estimation of diagonal part of hamiltonian local
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H A D | o_1psi.f90 | 14 numv, v_states,hdiag,ptype,fcw_number,fcw_state,fcw_mat) argument 44 REAL(kind=DP), INTENT(in) :: hdiag(npw)!inverse of estimation of diagonal part of hamiltonian local 422 SUBROUTINE o_1psi_gamma( numv, v_states, psi, opsi,l_freq,hdiag, ptype,fcw_number,fcw_state,fcw_mat… argument 458 REAL(kind=DP), INTENT(in) :: hdiag(npw)!inverse of estimation of diagonal part of hamiltonian local 896 REAL(kind=DP), ALLOCATABLE :: hdiag(:) local
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/ |
H A D | direct_spin1.py | 189 def pspace(h1e, eri, norb, nelec, hdiag=None, np=400): argument 431 def _get_init_guess(na, nb, nroots, hdiag): argument 450 def get_init_guess(norb, nelec, nroots, hdiag): argument 561 def make_pspace_precond(hdiag, pspaceig, pspaceci, addr, level_shift=0): argument 583 def make_diag_precond(hdiag, pspaceig, pspaceci, addr, level_shift=0): argument 730 def pspace(self, h1e, eri, norb, nelec, hdiag=None, np=400): argument 758 def make_precond(self, hdiag, pspaceig, pspaceci, addr): argument 767 def get_init_guess(self, norb, nelec, nroots, hdiag): argument
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H A D | direct_spin1_symm.py | 202 def _get_init_guess(airreps, birreps, nroots, hdiag, orbsym, wfnsym=0): argument 224 def get_init_guess(norb, nelec, nroots, hdiag, orbsym, wfnsym=0): argument 316 def pspace(self, h1e, eri, norb, nelec, hdiag, np=400): argument 332 def get_init_guess(self, norb, nelec, nroots, hdiag): argument
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H A D | direct_spin0_symm.py | 157 def get_init_guess(norb, nelec, nroots, hdiag, orbsym, wfnsym=0): argument 220 def pspace(self, h1e, eri, norb, nelec, hdiag, np=400): argument 234 def get_init_guess(self, norb, nelec, nroots, hdiag): argument
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H A D | direct_uhf.py | 182 def pspace(h1e, eri, norb, nelec, hdiag=None, np=400): argument 270 def pspace(self, h1e, eri, norb, nelec, hdiag, np=400): argument
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H A D | direct_spin0.py | 186 def get_init_guess(norb, nelec, nroots, hdiag): argument 355 def get_init_guess(self, norb, nelec, nroots, hdiag): argument
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H A D | selected_ci_symm.py | 155 def get_init_guess(self, ci_strs, norb, nelec, nroots, hdiag): argument
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/dports/science/tinker/tinker/other/ |
H A D | hessian.f | 19 subroutine hessian (hess,hinit,hstop,hindex,hdiag) argument 29 real*8 hessx,hessy,hessz,hdiag(3,maxatm) local
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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
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lo/ |
H A D | boys.py | 347 h_op, hdiag = loc.gen_g_hop(u0)[1:] variable
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/dports/science/xtb/xtb-6.4.1/src/gfnff/ |
H A D | generator.f90 | 151 real(wp) hdiag(17) component
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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 209 hypre_CSRMatrix *hdiag,*hoffd; in MatHYPRE_IJMatrixFastCopy_MPIAIJ() local 273 hypre_CSRMatrix *hdiag,*hoffd; in MatConvert_HYPRE_IS() local 414 hypre_CSRMatrix *hdiag,*hoffd; in MatConvert_HYPRE_AIJ() local 625 hypre_CSRMatrix *hdiag,*hoffd; in MatAIJGetParCSR_Private() local 717 hypre_CSRMatrix *hdiag,*hoffd; in MatAIJRestoreParCSR_Private() local 1521 hypre_CSRMatrix *hdiag,*hoffd,*ndiag,*noffd; in MatCreateFromParCSR() local 1793 HYPRE_Complex hdiag; in MatZeroRows_HYPRE() local
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/dports/science/xtb/xtb-6.4.1/src/ |
H A D | relaxation_engine.f90 | 488 real(wp), allocatable :: hdiag(:) local 796 & hdiag,s,y,rho) argument 811 real(wp), intent(in) :: hdiag(:) local 869 & chk,calc,energy,egap,g_xyz,sigma,nvar,hdiag,trafo,anc,xyz0, & argument 918 real(wp), intent(in) :: hdiag(:) local
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