Home
last modified time | relevance | path

Searched refs:h_eff (Results 1 – 8 of 8) sorted by relevance

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/lucia/
H A Dgucc_fock.F242 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/lucia/
H A Dgucc_fock.F242 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/
H A Dtce_eom_xdiagon.F881 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/
H A Dtce_eom_xdiagon.F881 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 …]
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/
H A Doutput.py24 h_eff = gd.dv**(1.0 / 3.0) * Bohr
25 log('Effective grid spacing dv^(1/3) = {:.4f}'.format(h_eff))
H A Dpoisson_extravacuum.py265 h_eff = gd.dv**(1.0 / 3.0) * Bohr
268 l3 = 'Effective grid spacing dv^(1/3) = {:.4f}'.format(h_eff)
/dports/science/elmerfem/elmerfem-release-9.0/fem/src/
H A DDefUtils.F906787 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)
/dports/science/elmerfem/elmerfem-release-9.0/fem/src/modules/
H A DShellSolver.F904782 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(:))