Searched refs:h_eff (Results 1 – 8 of 8) sorted by relevance
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/lucia/ |
H A D | gucc_fock.F | 242 h_eff(1:npairs*(npairs+1)/2) = 0d0 296 h_eff(idxpqrs) = h_eff(idxpqrs) + gtijkl(ip,iq,ir,is) 301 & h_eff(idxpqrs) = h_eff(idxpqrs) + 305 & h_eff(idxpqrs) = h_eff(idxpqrs) + 314 h_eff(idxpqrs) = h_eff(idxpqrs) - gtijkl(ip,is,ir,iq) 319 & h_eff(idxpqrs) = h_eff(idxpqrs) - 323 & h_eff(idxpqrs) = h_eff(idxpqrs) - 348 call prtrlt(h_eff,npairs) 350 call copdia(h_eff,eig,npairs,1) 359 call eigen(h_eff,wmat,npairs,0,0) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/lucia/ |
H A D | gucc_fock.F | 242 h_eff(1:npairs*(npairs+1)/2) = 0d0 296 h_eff(idxpqrs) = h_eff(idxpqrs) + gtijkl(ip,iq,ir,is) 301 & h_eff(idxpqrs) = h_eff(idxpqrs) + 305 & h_eff(idxpqrs) = h_eff(idxpqrs) + 314 h_eff(idxpqrs) = h_eff(idxpqrs) - gtijkl(ip,is,ir,iq) 319 & h_eff(idxpqrs) = h_eff(idxpqrs) - 323 & h_eff(idxpqrs) = h_eff(idxpqrs) - 348 call prtrlt(h_eff,npairs) 350 call copdia(h_eff,eig,npairs,1) 359 call eigen(h_eff,wmat,npairs,0,0) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ |
H A D | tce_eom_xdiagon.F | 881 h_eff(imicro,i)=over 899 h_eff(i,imicro)=over 1462 h_eff(imicro,i)=over 1480 h_eff(i,imicro)=over 1783 h_eff(i,ipos)=over 1801 h_eff(ipos,i)=over 1829 h_eff(ipos1,ipos2)=over 1840 h_copy(i,j)=h_eff(i,j) 1886 h_eff(i,j)=h_copy(i,j) 2293 h_eff(i,ipos)=over [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ |
H A D | tce_eom_xdiagon.F | 881 h_eff(imicro,i)=over 899 h_eff(i,imicro)=over 1462 h_eff(imicro,i)=over 1480 h_eff(i,imicro)=over 1783 h_eff(i,ipos)=over 1801 h_eff(ipos,i)=over 1829 h_eff(ipos1,ipos2)=over 1840 h_copy(i,j)=h_eff(i,j) 1886 h_eff(i,j)=h_copy(i,j) 2293 h_eff(i,ipos)=over [all …]
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/ |
H A D | output.py | 24 h_eff = gd.dv**(1.0 / 3.0) * Bohr 25 log('Effective grid spacing dv^(1/3) = {:.4f}'.format(h_eff))
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H A D | poisson_extravacuum.py | 265 h_eff = gd.dv**(1.0 / 3.0) * Bohr 268 l3 = 'Effective grid spacing dv^(1/3) = {:.4f}'.format(h_eff)
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/dports/science/elmerfem/elmerfem-release-9.0/fem/src/ |
H A D | DefUtils.F90 | 6787 REAL(KIND=dp) :: res_z, maxres_z, minres_z, h_eff 6967 h_eff = SQRT(DOT_PRODUCT(v,v)) 7027 CALL AddToMatrixElement(A_fs, kv, ku, -1.0d0/h_eff) 7030 CALL AddToMatrixElement(A_fs, kv, ku, 1.0d0/h_eff)
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/dports/science/elmerfem/elmerfem-release-9.0/fem/src/modules/ |
H A D | ShellSolver.F90 | 4782 REAL(KIND=dp) :: U_mid(3), U_upper(3), U_lower(3), h_eff local 4992 h_eff = SQRT(DOT_PRODUCT(v,v)) 4993 DNU(:) = -1.0d0/h_eff * (U_upper(:) - U_lower(:))
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