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Searched defs:hdiag (Results 1 – 25 of 47) sorted by relevance

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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/
H A Dhdiag.f9010 subroutine hdiag( npw, max_iter, avg_iter, et_ ) subroutine
49 call start_clock ('hdiag') argument
79 call stop_clock ('hdiag') argument
/dports/science/berkeleygw/BGW-2.0.0/MeanField/SAPO/
H A Dhdiag.f9099 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 …]
/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
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
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
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
/dports/science/tinker/tinker/source/
H A Dhessian.f19 subroutine hessian (h,hinit,hstop,hindex,hdiag) argument
42 real*8 hdiag(3,*) local
H A Dgda.f274 real*8, allocatable :: hdiag(:) local
422 subroutine gda3 (mode,xx,h,hinit,hstop,hindex,hdiag) argument
430 real*8 hdiag(*) local
H A Dnewtrot.f285 subroutine newtrot2 (mode,xx,h,hinit,hstop,hindex,hdiag) argument
296 real*8 hdiag(*) local
H A Dnewton.f308 subroutine newton2 (mode,xx,h,hinit,hstop,hindex,hdiag) argument
319 real*8 hdiag(*) local
H A Dmonte.f688 subroutine mcm2 (mode,xx,h,hinit,hstop,hindex,hdiag) argument
699 real*8 hdiag(*) local
H A Dscan.f324 subroutine scan2 (mode,xx,h,hinit,hstop,hindex,hdiag) argument
332 real*8 hdiag(*) local
/dports/science/plumed/plumed2-2.7.2/src/tools/
H A DPbc.h58 Vector diag,hdiag,mdiag; variable
/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/
H A Do_rinitcgg.f9010 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
H A Do_1psi.f9014 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
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/
H A Ddirect_spin1.py189 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
H A Ddirect_spin1_symm.py202 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
H A Ddirect_spin0_symm.py157 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
H A Ddirect_uhf.py182 def pspace(h1e, eri, norb, nelec, hdiag=None, np=400): argument
270 def pspace(self, h1e, eri, norb, nelec, hdiag, np=400): argument
H A Ddirect_spin0.py186 def get_init_guess(norb, nelec, nroots, hdiag): argument
355 def get_init_guess(self, norb, nelec, nroots, hdiag): argument
H A Dselected_ci_symm.py155 def get_init_guess(self, ci_strs, norb, nelec, nroots, hdiag): argument
/dports/science/tinker/tinker/other/
H A Dhessian.f19 subroutine hessian (hess,hinit,hstop,hindex,hdiag) argument
29 real*8 hessx,hessy,hessz,hdiag(3,maxatm) local
/dports/science/xtb/xtb-6.4.1/src/type/
H A Dbasisset.f9060 real(wp),allocatable :: hdiag(:) ! BF -> level energy component
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lo/
H A Dboys.py347 h_op, hdiag = loc.gen_g_hop(u0)[1:] variable
/dports/science/xtb/xtb-6.4.1/src/gfnff/
H A Dgenerator.f90151 real(wp) hdiag(17) component
/dports/science/PETSc/petsc-3.14.1/src/mat/impls/hypre/
H A Dmhypre.c172 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
/dports/science/xtb/xtb-6.4.1/src/
H A Drelaxation_engine.f90488 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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