| /dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/ |
| H A D | o_bands.f90 | 40 COMPLEX(kind=DP), INTENT(inout) :: o_basis(npw,numpw) local
116 sca=sca+2.d0*dble(conjg(o_basis(ig,1))*psi_test(ig))
122 o_basis(1:npw,1)= o_basis(1:npw,1)-lambda*psi_test(1:npw)
126 sca=sca+2.d0*dble(conjg(o_basis(ig,1))*o_basis(ig,1))
128 if(gstart==2) sca=sca-dble(conjg(o_basis(1,1))*o_basis(1,1))
131 o_basis(:,1)=o_basis(:,1)/sca
181 sca=sca+2.d0*dble(conjg(o_basis(ig,iw))*psi_test(ig))
183 if(gstart==2) sca=sca-dble(conjg(o_basis(1,iw))*psi_test(1))
321 o_basis(:,:)=(0.d0,0.d0)
335 o_basis(ig,ii)=cmplx(dsqrt(0.5d0),0.d0)
[all …]
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| H A D | v_basis.f90 | 34 COMPLEX(kind=DP), INTENT(inout) :: o_basis(npw,numpw) local
80 vo_basis(:,ii)=fac(:)*o_basis(:,ii)
84 call dgemm('T','N',numpw,numpw,2*npw,2.d0,o_basis,2*npw,vo_basis,2*npw,0.d0,vmat,numpw)
88 vmat(jj,ii)=vmat(jj,ii)-dble(conjg(o_basis(1,jj))*vo_basis(1,ii))
130 vo_basis(:,:)=o_basis(:,:)
131 call dgemm('N','N',2*npw,n_found,numpw,1.d0,vo_basis,2*npw,vectors,numpw,0.d0,o_basis,2*npw)
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| H A D | produce_wannier_gamma.f90 | 57 COMPLEX(kind=DP), ALLOCATABLE :: o_basis(:,:)!polarization basis local
311 allocate(o_basis(npw,numw_prod_all))
323 … & o_basis,num_nbndv(1),v_states,pmat_cutoff,pmat_type,fcw_number,fcw_state,fcw_mat,pmat_ethr)
329 … call o_bands(num_nbndv(1), v_states,numw_prod,o_basis,pmat_ethr,pmat_cutoff,pmat_type)
333 call v_basis(numw_prod,o_basis,v_cutoff)
341 call o_extra_pw( o_basis, numw_prod, numw_prod_all,extra_pw_cutoff)
344 … call o_basis_write(numw_prod, o_basis,.true.,ecutoff_global,.not.l_truncated_coulomb)
346 deallocate(v_states,o_basis)
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| H A D | o_1psi.f90 | 884 COMPLEX(kind=DP), INTENT(out) :: o_basis(npw,numpw)!polarization basis local
928 o_basis(ig,iw) = CMPLX( rr*COS( arg ), rr*SIN( arg ) ) / &
940 …call o_rinitcgg( npwx, npw, numpw, numpw, o_basis, o_basis, e, numv, v_states,hdiag,ptype,fcw_numb…
952 SUBROUTINE o_basis_write(numpw, o_basis,lcutoff,ecutoff, l_pbc) argument
974 COMPLEX(kind=DP), INTENT(in) :: o_basis(npw,numpw) local
1005 psic(dffts%nl(igk_k(1:npw,1))) = o_basis(1:npw,iw)
1006 psic(dffts%nlm(igk_k(1:npw,1))) = CONJG( o_basis(1:npw,iw))
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/ |
| H A D | bas_input.F | 677 logical o_basis
689 o_basis = .not.(oIs_ecp.or.oIs_so)
710 if (o_basis.and.(l_value.eq.-1 .and. ngen.ne.2))
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/ |
| H A D | bas_input.F | 686 logical o_basis
698 o_basis = .not.(oIs_ecp.or.oIs_so)
719 if (o_basis.and.(l_value.eq.-1 .and. ngen.ne.2))
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