mirror of https://gitlab.com/QEF/q-e.git
73 lines
2.4 KiB
Fortran
73 lines
2.4 KiB
Fortran
MODULE input_simple
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USE kinds, ONLY : DP
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USE becmod, ONLY : bec_type,deallocate_bec_type
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USE klist, ONLY : nks
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SAVE
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INTEGER :: calc_mode ! calculation mode: 0 = BSE calculation, 1 = IP calculation
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INTEGER :: num_val !valence bands to be included starting from HOMO
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INTEGER :: num_cond !conduction bands to be included starting from LUMO
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REAL(kind=DP) :: s_bands !threshold for Shirley's algorithm
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COMPLEX(kind=DP), POINTER :: wfc_e(:,:)!common basis for wfcs at every k point
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INTEGER :: ntot_e!their total number
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INTEGER :: npw_max!max number of differ G for that MPI task considering all k-points
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COMPLEX(kind=DP), POINTER :: vkb_max(:,:)!projectors for US peudos in commom G ordering
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TYPE(bec_type), POINTER :: bec_e(:)!<beta_k|wfc_e>
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COMPLEX(kind=DP), POINTER :: prod_e(:,:)!common basis for wfc products
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INTEGER :: nprod_e!their number
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REAL(kind=DP) :: s_product!treshold for products
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LOGICAL :: l_truncated_coulomb=.false. !if true truncate the Coulomb potential
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REAL(kind=DP) :: truncation_radius !in Bohr
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INTEGER :: nkpoints(3) !k-points grid
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LOGICAL :: nonlocal_commutator=.true.
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!INTEGER :: interp_npw = -1 ! number of plane waves used for the Shirley interpolation
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INTEGER :: numpw !dimension of polarizability basis of GWW, if == 0 do not call routines, it adds automatically +1 for extended systems (from pw4gww)
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LOGICAL :: l_debug !options for using plane waves instead of KS states for debugging purposes only
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INTEGER :: n_debug !number of G waves along each cartesian direction for debug
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INTEGER :: w_type !approximation used for W_c: 0 from GWW extrapolated, 1 diagonal model function for screening
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REAL(kind=DP) :: epsm !parameter eps_m for diagonal model of epsilon (dielectric constant, eps_{\infty})
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REAL(kind=DP) :: lambdam !parameter lambda for diagonal model of epsilon
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INTEGER :: n_shrink!for using only a fraction of the k_points mesh
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CONTAINS
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subroutine deallocate_simple
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USE uspp, ONLY : okvan
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implicit none
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INTEGER :: i
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if(okvan) then
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do i=1,nks
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call deallocate_bec_type(bec_e(i))
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enddo
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endif
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if(associated(wfc_e)) deallocate(wfc_e)
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if(associated(bec_e)) deallocate(bec_e)
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return
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end subroutine deallocate_simple
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subroutine allocate_simple
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implicit none
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allocate(bec_e(nks))
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end subroutine allocate_simple
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END MODULE input_simple
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