mirror of https://gitlab.com/QEF/q-e.git
1321 lines
43 KiB
Fortran
1321 lines
43 KiB
Fortran
!
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! Copyright (C) 2002-2005 FPMD-CPV groups
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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! written by Carlo Cavazzoni
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!=----------------------------------------------------------------------------=!
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MODULE cp_interfaces
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!=----------------------------------------------------------------------------=!
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IMPLICIT NONE
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PRIVATE
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PUBLIC :: bessel2
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PUBLIC :: bessel3
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PUBLIC :: dforce
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PUBLIC :: nlin
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PUBLIC :: nlin_stress
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PUBLIC :: pseudopotential_indexes
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PUBLIC :: compute_dvan
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PUBLIC :: compute_betagx
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PUBLIC :: compute_qradx
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PUBLIC :: interpolate_beta
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PUBLIC :: interpolate_qradb
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PUBLIC :: exact_beta
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PUBLIC :: build_cctab
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PUBLIC :: chkpstab
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PUBLIC :: build_pstab
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PUBLIC :: check_tables
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PUBLIC :: fill_qrl
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PUBLIC :: exact_qradb
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PUBLIC :: compute_xgtab
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PUBLIC :: build_nltab
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PUBLIC :: rhoofr
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PUBLIC :: fillgrad
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PUBLIC :: checkrho
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PUBLIC :: dft_total_charge
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PUBLIC :: writefile
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PUBLIC :: readfile
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PUBLIC :: main_fpmd
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PUBLIC :: runcp_uspp
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PUBLIC :: runcp_uspp_force_pairing
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PUBLIC :: newrho
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PUBLIC :: readempty
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PUBLIC :: writeempty
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PUBLIC :: gram_empty
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PUBLIC :: empty_cp
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PUBLIC :: invfft
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PUBLIC :: fwfft
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PUBLIC :: eigs
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PUBLIC :: fermi_energy
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PUBLIC :: packgam
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PUBLIC :: ortho
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PUBLIC :: ortho_gamma
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PUBLIC :: v2gc
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PUBLIC :: exch_corr_energy
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PUBLIC :: stress_xc
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PUBLIC :: stress_gc
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PUBLIC :: nlrh
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PUBLIC :: nlfh
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PUBLIC :: pstress
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PUBLIC :: pseudo_stress
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PUBLIC :: compute_gagb
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PUBLIC :: stress_har
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PUBLIC :: stress_hartree
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PUBLIC :: add_drhoph
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PUBLIC :: stress_local
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PUBLIC :: stress_kin
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PUBLIC :: stress_nl
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PUBLIC :: interpolate_lambda
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PUBLIC :: update_lambda
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PUBLIC :: elec_fakekine
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PUBLIC :: update_wave_functions
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PUBLIC :: wave_rand_init
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PUBLIC :: kohn_sham
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PUBLIC :: crot
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PUBLIC :: proj
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PUBLIC :: phfacs
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PUBLIC :: strucf
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PUBLIC :: add_core_charge
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PUBLIC :: core_charge_forces
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PUBLIC :: printout_new
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PUBLIC :: printout
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PUBLIC :: print_sfac
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PUBLIC :: open_and_append
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PUBLIC :: cp_print_rho
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PUBLIC :: vofmean
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PUBLIC :: vofrhos
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PUBLIC :: vofps
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PUBLIC :: vofloc
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PUBLIC :: force_loc
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PUBLIC :: self_vofhar
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PUBLIC :: localisation
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!
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PUBLIC :: n_atom_wfc
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!
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PUBLIC :: set_eitot
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PUBLIC :: set_evtot
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!
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PUBLIC :: print_projwfc
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PUBLIC :: print_lambda
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!
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PUBLIC :: from_restart_x
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!
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PUBLIC :: move_electrons
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!
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PUBLIC :: compute_stress
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PUBLIC :: protate
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! ------------------------------------ !
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INTERFACE bessel2
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SUBROUTINE bessel2_x(XG, RW, FINT, LNL, INDL, MMAX)
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USE kinds, ONLY: DP
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IMPLICIT NONE
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REAL(DP), INTENT(IN) :: XG
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REAL(DP), INTENT(IN) :: RW(:)
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REAL(DP), INTENT(OUT) :: FINT(:,:)
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INTEGER, INTENT(IN) :: INDL(:), LNL, MMAX
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END SUBROUTINE bessel2_x
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END INTERFACE
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INTERFACE bessel3
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SUBROUTINE BESSEL3_x(XG, RW, FINT, LNL, INDL, MMAX)
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USE kinds, ONLY: DP
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IMPLICIT NONE
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REAL(DP), INTENT(IN) :: XG
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REAL(DP), INTENT(IN) :: RW(:)
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REAL(DP), INTENT(OUT) :: FINT(:,:)
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INTEGER, INTENT(IN) :: INDL(:), LNL, MMAX
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END SUBROUTINE BESSEL3_x
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END INTERFACE
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INTERFACE dforce
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SUBROUTINE dforce_x( i, bec, vkb, c, df, da, v, ldv, ispin, f, n, nspin, v1 )
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USE kinds, ONLY: DP
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IMPLICIT NONE
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INTEGER, INTENT(IN) :: i
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REAL(DP) :: bec(:,:)
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COMPLEX(DP) :: vkb(:,:)
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COMPLEX(DP) :: c(:,:)
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COMPLEX(DP) :: df(:), da(:)
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INTEGER, INTENT(IN) :: ldv
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REAL(DP) :: v( ldv, * )
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INTEGER :: ispin( : )
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REAL(DP) :: f( : )
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INTEGER, INTENT(IN) :: n, nspin
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REAL(DP), OPTIONAL :: v1( ldv, * )
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END SUBROUTINE dforce_x
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END INTERFACE
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INTERFACE nlin
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SUBROUTINE nlin_x( wsg, wnl )
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USE kinds, ONLY: DP
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IMPLICIT NONE
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REAL(DP), INTENT(OUT) :: wsg( :, : )
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REAL(DP), INTENT(OUT) :: wnl( :, :, :, : )
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END SUBROUTINE nlin_x
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END INTERFACE
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INTERFACE nlin_stress
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SUBROUTINE nlin_stress_x( wnla )
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USE kinds, ONLY: DP
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IMPLICIT NONE
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REAL(DP), INTENT(OUT) :: wnla(:,:,:)
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END SUBROUTINE nlin_stress_x
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END INTERFACE
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INTERFACE pseudopotential_indexes
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SUBROUTINE pseudopotential_indexes_x( nlcc_any )
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IMPLICIT NONE
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LOGICAL, INTENT(OUT) :: nlcc_any
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END SUBROUTINE pseudopotential_indexes_x
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END INTERFACE
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INTERFACE compute_dvan
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SUBROUTINE compute_dvan_x()
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IMPLICIT NONE
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END SUBROUTINE
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END INTERFACE
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INTERFACE compute_betagx
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SUBROUTINE compute_betagx_x( tpre )
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IMPLICIT NONE
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LOGICAL, INTENT(IN) :: tpre
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END SUBROUTINE
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END INTERFACE
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INTERFACE compute_qradx
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SUBROUTINE compute_qradx_x( tpre )
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IMPLICIT NONE
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LOGICAL, INTENT(IN) :: tpre
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END SUBROUTINE
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END INTERFACE
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INTERFACE interpolate_beta
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SUBROUTINE interpolate_beta_x( tpre )
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IMPLICIT NONE
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LOGICAL, INTENT(IN) :: tpre
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END SUBROUTINE
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END INTERFACE
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INTERFACE interpolate_qradb
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SUBROUTINE interpolate_qradb_x( tpre )
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IMPLICIT NONE
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LOGICAL, INTENT(IN) :: tpre
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END SUBROUTINE
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END INTERFACE
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INTERFACE exact_beta
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SUBROUTINE exact_beta_x( tpre )
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IMPLICIT NONE
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LOGICAL, INTENT(IN) :: tpre
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END SUBROUTINE
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END INTERFACE
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INTERFACE build_cctab
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SUBROUTINE build_cctab_x( )
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IMPLICIT NONE
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END SUBROUTINE
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END INTERFACE
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INTERFACE chkpstab
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LOGICAL FUNCTION chkpstab_x(hg, xgtabmax)
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USE kinds, ONLY: DP
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IMPLICIT NONE
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REAL(DP), INTENT(IN) :: hg(:)
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REAL(DP), INTENT(IN) :: xgtabmax
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END FUNCTION
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END INTERFACE
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INTERFACE build_pstab
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SUBROUTINE build_pstab_x( )
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IMPLICIT NONE
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END SUBROUTINE
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END INTERFACE
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INTERFACE build_nltab
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SUBROUTINE build_nltab_x( )
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IMPLICIT NONE
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END SUBROUTINE build_nltab_x
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END INTERFACE
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INTERFACE check_tables
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LOGICAL FUNCTION check_tables_x( )
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IMPLICIT NONE
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END FUNCTION check_tables_x
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END INTERFACE
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INTERFACE fill_qrl
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SUBROUTINE fill_qrl_x( is, qrl )
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USE kinds, ONLY: DP
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IMPLICIT NONE
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INTEGER, INTENT(IN) :: is
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REAL(DP), INTENT(OUT) :: qrl( :, :, : )
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END SUBROUTINE
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END INTERFACE
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INTERFACE exact_qradb
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SUBROUTINE exact_qradb_x( tpre )
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IMPLICIT NONE
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LOGICAL, INTENT(IN) :: tpre
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END SUBROUTINE
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END INTERFACE
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INTERFACE compute_xgtab
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SUBROUTINE compute_xgtab_x( xgmin, xgmax, xgtabmax )
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USE kinds, ONLY: DP
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IMPLICIT NONE
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REAL(DP), INTENT(OUT) :: xgmax, xgmin, xgtabmax
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END SUBROUTINE
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END INTERFACE
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INTERFACE dft_total_charge
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FUNCTION dft_total_charge_x( c, ngw, fi, n )
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USE kinds, ONLY: DP
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IMPLICIT NONE
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INTEGER, INTENT(IN) :: ngw, n
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COMPLEX(DP), INTENT(IN) :: c(:,:)
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REAL (DP), INTENT(IN) :: fi(:)
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REAL(DP) dft_total_charge_x
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END FUNCTION
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END INTERFACE
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INTERFACE rhoofr
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SUBROUTINE rhoofr_cp &
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( nfi, c, irb, eigrb, bec, rhovan, rhor, rhog, rhos, enl, denl, ekin, dekin )
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USE kinds, ONLY: DP
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IMPLICIT NONE
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INTEGER nfi
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COMPLEX(DP) c( :, : )
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INTEGER irb( :, : )
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COMPLEX(DP) eigrb( :, : )
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REAL(DP) bec(:,:)
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REAL(DP) rhovan(:, :, : )
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REAL(DP) rhor(:,:)
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COMPLEX(DP) rhog( :, : )
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REAL(DP) rhos(:,:)
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REAL(DP) enl, ekin
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REAL(DP) denl(3,3), dekin(6)
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END SUBROUTINE rhoofr_cp
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END INTERFACE
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INTERFACE fillgrad
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SUBROUTINE fillgrad_x( nspin, rhog, gradr )
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USE kinds, ONLY: DP
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USE gvecp, ONLY: ngm
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USE grid_dimensions, ONLY: nnrx
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IMPLICIT NONE
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INTEGER, INTENT(IN) :: nspin
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complex(DP) :: rhog( ngm, nspin )
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real(DP) :: gradr( nnrx, 3, nspin )
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END SUBROUTINE fillgrad_x
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END INTERFACE
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INTERFACE checkrho
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SUBROUTINE checkrho_x(nnr,nspin,rhor,rmin,rmax,rsum,rnegsum)
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USE kinds, ONLY: DP
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USE grid_dimensions, ONLY: nnrx
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IMPLICIT NONE
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INTEGER, INTENT(IN) :: nnr, nspin
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REAL(DP) :: rhor(nnr,nspin), rmin, rmax, rsum, rnegsum
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END SUBROUTINE checkrho_x
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END INTERFACE
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INTERFACE readfile
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SUBROUTINE readfile_cp &
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& ( flag, ndr,h,hold,nfi,c0,cm,taus,tausm,vels,velsm,acc, &
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& lambda,lambdam,xnhe0,xnhem,vnhe,xnhp0,xnhpm,vnhp,nhpcl,nhpdim,ekincm,&
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& xnhh0,xnhhm,vnhh,velh,ecut,ecutw,delt,pmass,ibrav,celldm,&
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& fion, tps, mat_z, occ_f )
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USE kinds, ONLY : DP
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IMPLICIT NONE
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INTEGER, INTENT(in) :: flag
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integer :: ndr, nfi
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REAL(DP) :: h(3,3), hold(3,3)
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complex(DP) :: c0(:,:), cm(:,:)
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REAL(DP) :: tausm(:,:),taus(:,:), fion(:,:)
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REAL(DP) :: vels(:,:), velsm(:,:)
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REAL(DP) :: acc(:),lambda(:,:,:), lambdam(:,:,:)
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REAL(DP) :: xnhe0,xnhem,vnhe
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REAL(DP) :: xnhp0(:), xnhpm(:), vnhp(:)
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integer, INTENT(inout) :: nhpcl,nhpdim
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REAL(DP) :: ekincm
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REAL(DP) :: xnhh0(3,3),xnhhm(3,3),vnhh(3,3),velh(3,3)
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REAL(DP), INTENT(in) :: ecut, ecutw, delt
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REAL(DP), INTENT(in) :: pmass(:)
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REAL(DP), INTENT(in) :: celldm(6)
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integer, INTENT(in) :: ibrav
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REAL(DP), INTENT(OUT) :: tps
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REAL(DP), INTENT(INOUT) :: mat_z(:,:,:), occ_f(:)
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END SUBROUTINE readfile_cp
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SUBROUTINE readfile_fpmd &
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( nfi, trutime, c0, cm, occ, atoms_0, atoms_m, acc, taui, cdmi, ht_m, &
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ht_0, rho, vpot, lambda )
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USE kinds, ONLY: DP
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USE cell_base, ONLY: boxdimensions
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USE atoms_type_module, ONLY: atoms_type
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IMPLICIT NONE
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INTEGER, INTENT(OUT) :: nfi
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COMPLEX(DP), INTENT(INOUT) :: c0(:,:), cm(:,:)
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REAL(DP), INTENT(INOUT) :: occ(:)
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TYPE (boxdimensions), INTENT(INOUT) :: ht_m, ht_0
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TYPE (atoms_type), INTENT(INOUT) :: atoms_0, atoms_m
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REAL(DP), INTENT(INOUT) :: rho(:,:)
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REAL(DP), INTENT(INOUT) :: vpot(:,:)
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REAL(DP), INTENT(OUT) :: taui(:,:)
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REAL(DP), INTENT(OUT) :: acc(:), cdmi(:)
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REAL(DP), INTENT(OUT) :: trutime
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REAL(DP), INTENT(OUT) :: lambda(:,:,:)
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END SUBROUTINE readfile_fpmd
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END INTERFACE
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INTERFACE writefile
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SUBROUTINE writefile_cp &
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& ( ndw,h,hold,nfi,c0,cm,taus,tausm,vels,velsm,acc, &
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& lambda,lambdam,xnhe0,xnhem,vnhe,xnhp0,xnhpm,vnhp,nhpcl,nhpdim,ekincm,&
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& xnhh0,xnhhm,vnhh,velh,ecut,ecutw,delt,pmass,ibrav,celldm, &
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& fion, tps, mat_z, occ_f, rho )
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USE kinds, ONLY: DP
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implicit none
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integer, INTENT(IN) :: ndw, nfi
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REAL(DP), INTENT(IN) :: h(3,3), hold(3,3)
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complex(DP), INTENT(IN) :: c0(:,:), cm(:,:)
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REAL(DP), INTENT(IN) :: tausm(:,:), taus(:,:), fion(:,:)
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REAL(DP), INTENT(IN) :: vels(:,:), velsm(:,:)
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REAL(DP), INTENT(IN) :: acc(:), lambda(:,:,:), lambdam(:,:,:)
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REAL(DP), INTENT(IN) :: xnhe0, xnhem, vnhe, ekincm
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REAL(DP), INTENT(IN) :: xnhp0(:), xnhpm(:), vnhp(:)
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integer, INTENT(in) :: nhpcl, nhpdim
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REAL(DP), INTENT(IN) :: xnhh0(3,3),xnhhm(3,3),vnhh(3,3),velh(3,3)
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REAL(DP), INTENT(in) :: ecut, ecutw, delt
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REAL(DP), INTENT(in) :: pmass(:)
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REAL(DP), INTENT(in) :: celldm(:)
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REAL(DP), INTENT(in) :: tps
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REAL(DP), INTENT(in) :: rho(:,:)
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integer, INTENT(in) :: ibrav
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REAL(DP), INTENT(in) :: occ_f(:)
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REAL(DP), INTENT(in) :: mat_z(:,:,:)
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END SUBROUTINE writefile_cp
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SUBROUTINE writefile_fpmd &
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( nfi, trutime, c0, cm, occ, atoms_0, atoms_m, acc, taui, cdmi, ht_m, &
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ht_0, rho, vpot, lambda, tlast )
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USE kinds, ONLY: DP
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USE cell_base, ONLY: boxdimensions
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USE atoms_type_module, ONLY: atoms_type
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IMPLICIT NONE
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INTEGER, INTENT(IN) :: nfi
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COMPLEX(DP), INTENT(IN) :: c0(:,:), cm(:,:)
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REAL(DP), INTENT(IN) :: occ(:)
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TYPE (boxdimensions), INTENT(IN) :: ht_m, ht_0
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TYPE (atoms_type), INTENT(IN) :: atoms_0, atoms_m
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REAL(DP), INTENT(IN) :: rho(:,:)
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REAL(DP), INTENT(INOUT) :: vpot(:,:)
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REAL(DP), INTENT(IN) :: taui(:,:)
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REAL(DP), INTENT(IN) :: acc(:), cdmi(:)
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REAL(DP), INTENT(IN) :: trutime
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REAL(DP), INTENT(IN) :: lambda(:,:,:)
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LOGICAL, INTENT(IN) :: tlast
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END SUBROUTINE writefile_fpmd
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END INTERFACE
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INTERFACE main_fpmd
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SUBROUTINE cpmain_x( tau, fion, etot )
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USE kinds, ONLY: DP
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IMPLICIT NONE
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REAL(DP) :: tau( :, : )
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REAL(DP) :: fion( :, : )
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REAL(DP) :: etot
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END SUBROUTINE cpmain_x
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END INTERFACE
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INTERFACE runcp_uspp
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SUBROUTINE runcp_uspp_x &
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( nfi, fccc, ccc, ema0bg, dt2bye, rhos, bec, c0, cm, fromscra, restart )
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USE kinds, ONLY: DP
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IMPLICIT NONE
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integer, intent(in) :: nfi
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real(DP) :: fccc, ccc
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real(DP) :: ema0bg(:), dt2bye
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real(DP) :: rhos(:,:)
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real(DP) :: bec(:,:)
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complex(DP) :: c0(:,:), cm(:,:)
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logical, optional, intent(in) :: fromscra
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logical, optional, intent(in) :: restart
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END SUBROUTINE
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END INTERFACE
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|
|
|
|
INTERFACE runcp_uspp_force_pairing
|
|
SUBROUTINE runcp_uspp_force_pairing_x &
|
|
( nfi, fccc, ccc, ema0bg, dt2bye, rhos, bec, c0, cm, intermed, fromscra, &
|
|
restart )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
INTEGER, INTENT(in) :: nfi
|
|
REAL(DP) :: fccc, ccc
|
|
REAL(DP) :: ema0bg(:), dt2bye
|
|
REAL(DP) :: rhos(:,:)
|
|
REAL(DP) :: bec(:,:)
|
|
COMPLEX(DP) :: c0(:,:), cm(:,:)
|
|
REAL(DP) :: intermed
|
|
LOGICAL, OPTIONAL, INTENT(in) :: fromscra
|
|
LOGICAL, OPTIONAL, INTENT(in) :: restart
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
|
|
|
|
INTERFACE newrho
|
|
SUBROUTINE newrho_x( rhor, drho, nfi )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
REAL(DP), INTENT(INOUT) :: rhor(:)
|
|
REAL(DP), INTENT(OUT) :: drho
|
|
INTEGER, INTENT(IN) :: nfi
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
|
|
INTERFACE readempty
|
|
LOGICAL FUNCTION readempty_x( c_emp, ne )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
COMPLEX(DP), INTENT(OUT) :: c_emp(:,:)
|
|
INTEGER, INTENT(IN) :: ne
|
|
END FUNCTION
|
|
END INTERFACE
|
|
|
|
|
|
INTERFACE writeempty
|
|
SUBROUTINE writeempty_x( c_emp, ne )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
COMPLEX(DP), INTENT(IN) :: c_emp(:,:)
|
|
INTEGER, INTENT(IN) :: ne
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
|
|
INTERFACE gram_empty
|
|
SUBROUTINE gram_empty_x &
|
|
( tortho, eigr, betae, bec_emp, bec_occ, nkbx, c_emp, c_occ, ngwx, n_emp, n_occ )
|
|
USE kinds, ONLY: DP
|
|
USE ions_base, ONLY : nat
|
|
USE uspp, ONLY : nkb
|
|
IMPLICIT NONE
|
|
INTEGER, INTENT(IN) :: nkbx, ngwx, n_emp, n_occ
|
|
COMPLEX(DP) :: eigr(ngwx,nat)
|
|
REAL(DP) :: bec_emp( nkbx, n_emp )
|
|
REAL(DP) :: bec_occ( nkbx, n_occ )
|
|
COMPLEX(DP) :: betae( ngwx, nkb )
|
|
COMPLEX(DP) :: c_emp( ngwx, n_emp )
|
|
COMPLEX(DP) :: c_occ( ngwx, n_occ )
|
|
LOGICAL, INTENT(IN) :: tortho
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
|
|
INTERFACE empty_cp
|
|
SUBROUTINE empty_cp_x ( nfi, c0, v )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
INTEGER, INTENT(IN) :: nfi
|
|
COMPLEX(DP) :: c0(:,:)
|
|
REAL(DP) :: v(:,:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
|
|
INTERFACE invfft
|
|
SUBROUTINE invfft_x( grid_type, f, dfft, ia )
|
|
USE fft_types, only: fft_dlay_descriptor
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
INTEGER, OPTIONAL, INTENT(IN) :: ia
|
|
CHARACTER(LEN=*), INTENT(IN) :: grid_type
|
|
TYPE(fft_dlay_descriptor), INTENT(IN) :: dfft
|
|
COMPLEX(DP) :: f(:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE fwfft
|
|
SUBROUTINE fwfft_x( grid_type, f, dfft )
|
|
USE fft_types, only: fft_dlay_descriptor
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
CHARACTER(LEN=*), INTENT(IN) :: grid_type
|
|
TYPE(fft_dlay_descriptor), INTENT(IN) :: dfft
|
|
COMPLEX(DP) :: f(:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
|
|
INTERFACE eigs
|
|
SUBROUTINE cp_eigs_x( nfi, lambdap, lambda )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
INTEGER :: nfi
|
|
REAL(DP) :: lambda( :, :, : ), lambdap( :, :, : )
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE fermi_energy
|
|
SUBROUTINE fermi_energy_x(eig, occ, wke, ef, qtot, temp, sume)
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
REAL(DP) :: occ(:)
|
|
REAL(DP) ef, qtot, temp, sume
|
|
REAL(DP) eig(:,:), wke(:,:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE packgam
|
|
SUBROUTINE rpackgam_x( gam, f, aux )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
REAL(DP), INTENT(INOUT) :: gam(:,:)
|
|
REAL(DP), INTENT(OUT), OPTIONAL :: aux(:)
|
|
REAL(DP), INTENT(IN) :: f(:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
|
|
INTERFACE ortho
|
|
SUBROUTINE ortho_m &
|
|
( c0, cp, lambda, descla, ccc, nupdwn, iupdwn, nspin )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
INTEGER, INTENT(IN) :: descla(:,:)
|
|
INTEGER, INTENT(IN) :: nupdwn(:), iupdwn(:), nspin
|
|
COMPLEX(DP), INTENT(INOUT) :: c0(:,:), cp(:,:)
|
|
REAL(DP), INTENT(INOUT) :: lambda(:,:,:)
|
|
REAL(DP), INTENT(IN) :: ccc
|
|
END SUBROUTINE
|
|
SUBROUTINE ortho_cp &
|
|
( eigr, cp, phi, ngwx, x0, descla, diff, iter, ccc, bephi, becp, nbsp, nspin, nupdwn, iupdwn)
|
|
USE kinds, ONLY: DP
|
|
USE ions_base, ONLY: nat
|
|
USE uspp, ONLY: nkb
|
|
IMPLICIT NONE
|
|
INTEGER, INTENT(IN) :: ngwx, nbsp, nspin
|
|
INTEGER, INTENT(IN) :: nupdwn( nspin ), iupdwn( nspin )
|
|
INTEGER, INTENT(IN) :: descla(:,:)
|
|
COMPLEX(DP) :: cp(ngwx,nbsp), phi(ngwx,nbsp), eigr(ngwx,nat)
|
|
REAL(DP) :: x0( :, :, : ), diff, ccc
|
|
INTEGER :: iter
|
|
REAL(DP) :: bephi(nkb,nbsp), becp(nkb,nbsp)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE ortho_gamma
|
|
SUBROUTINE ortho_gamma_x &
|
|
( iopt, cp, ngwx, phi, becp, qbecp, nkbx, bephi, qbephi, &
|
|
x0, nx0, descla, diff, iter, n, nss, istart )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
INTEGER, INTENT(IN) :: iopt
|
|
INTEGER, INTENT(IN) :: ngwx, nkbx, nx0
|
|
INTEGER, INTENT(IN) :: n, nss, istart
|
|
COMPLEX(DP) :: phi( ngwx, n ), cp( ngwx, n )
|
|
REAL(DP) :: bephi( nkbx, n ), becp( nkbx, n )
|
|
REAL(DP) :: qbephi( nkbx, n ), qbecp( nkbx, n )
|
|
REAL(DP) :: x0( nx0, nx0 )
|
|
INTEGER, INTENT(IN) :: descla( : )
|
|
INTEGER, INTENT(OUT) :: iter
|
|
REAL(DP), INTENT(OUT) :: diff
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE v2gc
|
|
SUBROUTINE v2gc_x( v2xc, grho, rhor, vpot )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
REAL(DP) :: vpot(:,:)
|
|
REAL(DP), intent(in) :: v2xc(:,:,:)
|
|
REAL(DP), intent(in) :: grho(:,:,:)
|
|
REAL(DP), intent(in) :: rhor(:,:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
INTERFACE exch_corr_energy
|
|
SUBROUTINE exch_corr_energy_x(rhoetr, grho, vpot, exc, vxc, v2xc)
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
REAL (DP) :: rhoetr(:,:)
|
|
REAL (DP) :: grho(:,:,:)
|
|
REAL (DP) :: vpot(:,:)
|
|
REAL (DP) :: exc
|
|
REAL (DP) :: vxc
|
|
REAL (DP) :: v2xc(:,:,:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
INTERFACE stress_xc
|
|
SUBROUTINE stress_xc_x &
|
|
( dexc, strvxc, sfac, vxc, grho, v2xc, gagb, tnlcc, rhocp, box)
|
|
USE kinds, ONLY: DP
|
|
USE cell_base, ONLY: boxdimensions
|
|
IMPLICIT NONE
|
|
type (boxdimensions), intent(in) :: box
|
|
LOGICAL :: tnlcc(:)
|
|
COMPLEX(DP) :: vxc(:,:)
|
|
COMPLEX(DP), INTENT(IN) :: sfac(:,:)
|
|
REAL(DP) :: dexc(:), strvxc
|
|
REAL(DP) :: grho(:,:,:)
|
|
REAL(DP) :: v2xc(:,:,:)
|
|
REAL(DP) :: gagb(:,:)
|
|
REAL(DP) :: rhocp(:,:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
INTERFACE stress_gc
|
|
SUBROUTINE stress_gc_x(grho, v2xc, gcpail, omega)
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
REAL(DP) :: v2xc(:,:,:)
|
|
REAL(DP) :: grho(:,:,:)
|
|
REAL(DP) :: gcpail(6)
|
|
REAL(DP) :: omega
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
|
|
INTERFACE nlrh
|
|
SUBROUTINE nlrh_x( c0, tforce, tstress, fion, bec, becdr, eigr, enl, denl )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
COMPLEX(DP) :: eigr(:,:)
|
|
COMPLEX(DP) :: c0(:,:)
|
|
LOGICAL, INTENT(IN) :: tforce
|
|
LOGICAL, INTENT(IN) :: tstress
|
|
REAL(DP), INTENT(INOUT) :: fion(:,:)
|
|
REAL(DP) :: bec(:,:)
|
|
REAL(DP) :: becdr(:,:,:)
|
|
REAL(DP), INTENT(OUT) :: enl
|
|
REAL(DP), INTENT(OUT) :: denl( 6 )
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
|
|
INTERFACE pstress
|
|
SUBROUTINE pstress_x( paiu, desr, dekin, denl, deps, deht, dexc )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
REAL(DP) :: paiu(3,3)
|
|
REAL(DP) :: desr(6), dekin(6), denl(6), deps(6), deht(6), dexc(6)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE pseudo_stress
|
|
SUBROUTINE pseudo_stress_x( deps, epseu, gagb, sfac, dvps, rhoeg, omega )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
REAL(DP), INTENT(IN) :: omega
|
|
REAL(DP), INTENT(OUT) :: deps(:)
|
|
REAL(DP), INTENT(IN) :: gagb(:,:)
|
|
COMPLEX(DP), INTENT(IN) :: rhoeg(:,:)
|
|
COMPLEX(DP), INTENT(IN) :: sfac(:,:)
|
|
REAL(DP), INTENT(IN) :: dvps(:,:)
|
|
REAL(DP), INTENT(IN) :: epseu
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE compute_gagb
|
|
SUBROUTINE compute_gagb_x( gagb, gx, ngm, tpiba2 )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
INTEGER, INTENT(IN) :: ngm
|
|
REAL(DP), INTENT(IN) :: gx(:,:)
|
|
REAL(DP), INTENT(OUT) :: gagb(:,:)
|
|
REAL(DP), INTENT(IN) :: tpiba2
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE stress_har
|
|
SUBROUTINE stress_har_x(deht, ehr, sfac, rhoeg, gagb, omega )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
REAL(DP), INTENT(OUT) :: DEHT(:)
|
|
REAL(DP), INTENT(IN) :: omega, EHR, gagb(:,:)
|
|
COMPLEX(DP), INTENT(IN) :: RHOEG(:,:)
|
|
COMPLEX(DP), INTENT(IN) :: sfac(:,:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE stress_hartree
|
|
SUBROUTINE stress_hartree_x(deht, ehr, sfac, rhot, drhot, gagb, omega )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
REAL(DP), INTENT(OUT) :: DEHT(:)
|
|
REAL(DP), INTENT(IN) :: omega, EHR, gagb(:,:)
|
|
COMPLEX(DP) :: rhot(:) ! total charge: Sum_spin ( rho_e + rho_I )
|
|
COMPLEX(DP) :: drhot(:,:)
|
|
COMPLEX(DP), INTENT(IN) :: sfac(:,:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE add_drhoph
|
|
SUBROUTINE add_drhoph_x( drhot, sfac, gagb )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
COMPLEX(DP), INTENT(INOUT) :: drhot( :, : )
|
|
COMPLEX(DP), INTENT(IN) :: sfac( :, : )
|
|
REAL(DP), INTENT(IN) :: gagb( :, : )
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE stress_local
|
|
SUBROUTINE stress_local_x( deps, epseu, gagb, sfac, rhoe, drhoe, omega )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
REAL(DP), INTENT(IN) :: omega
|
|
REAL(DP), INTENT(OUT) :: deps(:)
|
|
REAL(DP), INTENT(IN) :: gagb(:,:)
|
|
COMPLEX(DP), INTENT(IN) :: rhoe(:)
|
|
COMPLEX(DP), INTENT(IN) :: drhoe(:,:)
|
|
COMPLEX(DP), INTENT(IN) :: sfac(:,:)
|
|
REAL(DP), INTENT(IN) :: epseu
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE stress_kin
|
|
SUBROUTINE stress_kin_x(dekin, c0, occ)
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
REAL(DP), INTENT(OUT) :: dekin(:)
|
|
COMPLEX(DP), INTENT(IN) :: c0(:,:)
|
|
REAL(DP), INTENT(IN) :: occ(:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE stress_nl
|
|
SUBROUTINE stress_nl_x( denl, c0, occ, eigr, bec, enl )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
REAL(DP), INTENT(IN) :: occ(:)
|
|
COMPLEX(DP), INTENT(IN) :: c0(:,:)
|
|
REAL(DP), INTENT(OUT) :: denl(:)
|
|
COMPLEX(DP), INTENT(IN) :: eigr(:,:)
|
|
REAL(DP) :: bec(:,:)
|
|
REAL(DP), INTENT(IN) :: enl
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
|
|
INTERFACE interpolate_lambda
|
|
SUBROUTINE interpolate_lambda_x( lambdap, lambda, lambdam )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
REAL(DP) :: lambdap(:,:,:), lambda(:,:,:), lambdam(:,:,:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE update_lambda
|
|
SUBROUTINE update_lambda_x( i, lambda, c0, c2, n, noff, tdist )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
INTEGER, INTENT(IN) :: n, noff
|
|
REAL(DP) :: lambda(:,:)
|
|
COMPLEX(DP) :: c0(:,:), c2(:)
|
|
INTEGER, INTENT(IN) :: i
|
|
LOGICAL, INTENT(IN) :: tdist ! if .true. lambda is distributed
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE elec_fakekine
|
|
SUBROUTINE elec_fakekine_x( ekincm, ema0bg, emass, c0, cm, ngw, n, noff, delt )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
integer, intent(in) :: ngw ! number of plane wave coeff.
|
|
integer, intent(in) :: n ! number of bands
|
|
integer, intent(in) :: noff ! offset for band index
|
|
real(DP), intent(out) :: ekincm
|
|
real(DP), intent(in) :: ema0bg( ngw ), delt, emass
|
|
complex(DP), intent(in) :: c0( ngw, n ), cm( ngw, n )
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE update_wave_functions
|
|
SUBROUTINE update_wave_functions_x( cm, c0, cp )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
COMPLEX(DP), INTENT(IN) :: cp(:,:)
|
|
COMPLEX(DP), INTENT(INOUT) :: c0(:,:)
|
|
COMPLEX(DP), INTENT(OUT) :: cm(:,:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE wave_rand_init
|
|
SUBROUTINE wave_rand_init_x( cm, n, noff )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
INTEGER, INTENT(IN) :: n, noff
|
|
COMPLEX(DP), INTENT(OUT) :: cm(:,:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE kohn_sham
|
|
SUBROUTINE kohn_sham_x( c, ngw, eforces, n, nl, noff )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
INTEGER, INTENT(IN) :: ngw ! number of plane waves
|
|
INTEGER, INTENT(IN) :: n ! number of ks states
|
|
INTEGER, INTENT(IN) :: nl ! local (to the processor) number of states
|
|
INTEGER, INTENT(IN) :: noff ! offset of the first state in array "c"
|
|
COMPLEX(DP), INTENT(INOUT) :: c(:,:)
|
|
COMPLEX(DP) :: eforces(:,:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE crot
|
|
SUBROUTINE crot_gamma ( c0, ngwl, nx, noff, lambda, nrl, eig )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
INTEGER, INTENT(IN) :: ngwl, nx, nrl, noff
|
|
COMPLEX(DP), INTENT(INOUT) :: c0(:,:)
|
|
REAL(DP) :: lambda(:,:)
|
|
REAL(DP) :: eig(:)
|
|
END SUBROUTINE
|
|
SUBROUTINE crot_gamma2 ( c0rot, c0, ngw, n, noffr, noff, lambda, nx, eig )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
INTEGER, INTENT(IN) :: ngw, n, nx, noffr, noff
|
|
COMPLEX(DP), INTENT(INOUT) :: c0rot(:,:)
|
|
COMPLEX(DP), INTENT(IN) :: c0(:,:)
|
|
REAL(DP), INTENT(IN) :: lambda(:,:)
|
|
REAL(DP), INTENT(OUT) :: eig(:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE proj
|
|
SUBROUTINE proj_gamma( a, b, ngw, n, noff, lambda)
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
INTEGER, INTENT( IN ) :: ngw, n, noff
|
|
COMPLEX(DP), INTENT(INOUT) :: a(:,:), b(:,:)
|
|
REAL(DP), OPTIONAL :: lambda(:,:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE phfacs
|
|
SUBROUTINE phfacs_x( ei1, ei2, ei3, eigr, mill, taus, nr1, nr2, nr3, nat )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
INTEGER, INTENT(IN) :: nat
|
|
INTEGER, INTENT(IN) :: nr1, nr2, nr3
|
|
COMPLEX(DP) :: ei1( -nr1 : nr1, nat )
|
|
COMPLEX(DP) :: ei2( -nr2 : nr2, nat )
|
|
COMPLEX(DP) :: ei3( -nr3 : nr3, nat )
|
|
COMPLEX(DP) :: eigr( :, : )
|
|
REAL(DP) :: taus( 3, nat )
|
|
INTEGER :: mill( :, : )
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE strucf
|
|
SUBROUTINE strucf_x( sfac, ei1, ei2, ei3, mill, ngm )
|
|
USE kinds, ONLY: DP
|
|
USE ions_base, ONLY: nat
|
|
USE grid_dimensions, ONLY: nr1, nr2, nr3
|
|
IMPLICIT NONE
|
|
COMPLEX(DP) :: ei1( -nr1 : nr1, nat )
|
|
COMPLEX(DP) :: ei2( -nr2 : nr2, nat )
|
|
COMPLEX(DP) :: ei3( -nr3 : nr3, nat )
|
|
INTEGER :: mill( :, : )
|
|
INTEGER :: ngm
|
|
COMPLEX(DP), INTENT(OUT) :: sfac(:,:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
|
|
INTERFACE add_core_charge
|
|
SUBROUTINE add_core_charge_x( rhoetg, rhoetr, sfac, rhoc, nsp)
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
integer :: nsp
|
|
COMPLEX(DP) :: rhoetg(:)
|
|
REAL(DP) :: rhoetr(:)
|
|
REAL(DP) :: rhoc(:,:)
|
|
COMPLEX(DP), INTENT(IN) :: sfac(:,:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE core_charge_forces
|
|
SUBROUTINE core_charge_forces_x &
|
|
( fion, vxc, rhoc1, tnlcc, atoms, ht, ei1, ei2, ei3 )
|
|
USE kinds, ONLY: DP
|
|
USE cell_base, ONLY: boxdimensions
|
|
USE atoms_type_module, ONLY: atoms_type
|
|
USE grid_dimensions, ONLY: nr1, nr2, nr3
|
|
USE ions_base, ONLY: nat
|
|
IMPLICIT NONE
|
|
TYPE (atoms_type), INTENT(IN) :: atoms ! atomic positions
|
|
TYPE (boxdimensions), INTENT(IN) :: ht ! cell parameters
|
|
COMPLEX(DP) :: ei1( -nr1:nr1, nat) !
|
|
COMPLEX(DP) :: ei2( -nr2:nr2, nat) !
|
|
COMPLEX(DP) :: ei3( -nr3:nr3, nat) !
|
|
LOGICAL :: tnlcc(:) ! NLCC flags
|
|
REAL(DP) :: fion(:,:) ! ionic forces
|
|
REAL(DP) :: rhoc1(:,:) ! derivative of the core charge
|
|
COMPLEX(DP) :: vxc(:,:) ! XC potential
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
|
|
INTERFACE printout_new
|
|
SUBROUTINE printout_new_x &
|
|
( nfi, tfirst, tfilei, tprint, tps, h, stress, tau0, vels, &
|
|
fion, ekinc, temphc, tempp, temps, etot, enthal, econs, econt, &
|
|
vnhh, xnhh0, vnhp, xnhp0, atot, ekin, epot )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
INTEGER, INTENT(IN) :: nfi
|
|
LOGICAL, INTENT(IN) :: tfirst, tfilei, tprint
|
|
REAL(DP), INTENT(IN) :: tps
|
|
REAL(DP), INTENT(IN) :: h( 3, 3 )
|
|
REAL(DP), INTENT(IN) :: stress( 3, 3 )
|
|
REAL(DP), INTENT(IN) :: tau0( :, : ) ! real positions
|
|
REAL(DP), INTENT(IN) :: vels( :, : ) ! scaled velocities
|
|
REAL(DP), INTENT(IN) :: fion( :, : ) ! real forces
|
|
REAL(DP), INTENT(IN) :: ekinc, temphc, tempp, etot, enthal, econs, econt
|
|
REAL(DP), INTENT(IN) :: temps( : ) ! partial temperature for different ionic species
|
|
REAL(DP), INTENT(IN) :: vnhh( 3, 3 ), xnhh0( 3, 3 ), vnhp( 1 ), xnhp0( 1 )
|
|
REAL(DP), INTENT(IN) :: atot! enthalpy of system for c.g. case
|
|
REAL(DP), INTENT(IN) :: ekin
|
|
REAL(DP), INTENT(IN) :: epot ! ( epseu + eht + exc )
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE printout
|
|
SUBROUTINE printout_x(nfi, atoms, ekinc, ekcell, tprint, ht, edft)
|
|
USE kinds, ONLY: DP
|
|
USE atoms_type_module, ONLY: atoms_type
|
|
USE cell_base, ONLY: boxdimensions
|
|
USE energies, ONLY: dft_energy_type
|
|
IMPLICIT NONE
|
|
INTEGER, INTENT(IN) :: nfi
|
|
TYPE (atoms_type) :: atoms
|
|
LOGICAL :: tprint
|
|
type (boxdimensions), intent(in) :: ht
|
|
TYPE (dft_energy_type) :: edft
|
|
REAL(DP) :: ekinc, ekcell
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE print_sfac
|
|
SUBROUTINE print_sfac_x( rhoe, sfac )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
REAL(DP), INTENT(IN) :: rhoe(:,:)
|
|
COMPLEX(DP), INTENT(IN) :: sfac(:,:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE open_and_append
|
|
SUBROUTINE open_and_append_x( iunit, file_name )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
INTEGER, INTENT(IN) :: iunit
|
|
CHARACTER(LEN = *), INTENT(IN) :: file_name
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE cp_print_rho
|
|
SUBROUTINE cp_print_rho_x &
|
|
(nfi, bec, c0, eigr, irb, eigrb, rhor, rhog, rhos, lambdap, lambda, tau0, h )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
INTEGER :: nfi
|
|
INTEGER :: irb(:,:)
|
|
COMPLEX(DP) :: c0( :, : )
|
|
REAL(DP) :: bec( :, : ), rhor( :, : ), rhos( :, : )
|
|
REAL(DP) :: lambda( :, :, : ), lambdap( :, :, : )
|
|
REAL(DP) :: tau0( :, : ), h( 3, 3 )
|
|
COMPLEX(DP) :: eigrb( :, : ), rhog( :, : )
|
|
COMPLEX(DP) :: eigr( :, : )
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
|
|
INTERFACE vofmean
|
|
SUBROUTINE vofmean_x( sfac, rhops, rhoeg )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
REAL(DP), INTENT(IN) :: RHOPS(:,:)
|
|
COMPLEX(DP), INTENT(IN) :: RHOEG(:)
|
|
COMPLEX(DP), INTENT(IN) :: sfac(:,:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
|
|
INTERFACE vofrhos
|
|
SUBROUTINE vofrhos_x &
|
|
( tprint, tforce, tstress, rhoe, rhoeg, atoms, vpot, bec, c0, fi, &
|
|
eigr, ei1, ei2, ei3, sfac, box, edft )
|
|
USE kinds, ONLY: DP
|
|
USE energies, ONLY: dft_energy_type
|
|
USE cell_base, ONLY: boxdimensions
|
|
USE atoms_type_module, ONLY: atoms_type
|
|
USE wave_types, ONLY: wave_descriptor
|
|
IMPLICIT NONE
|
|
LOGICAL, INTENT(IN) :: tprint, tforce, tstress
|
|
REAL(DP) :: rhoe(:,:)
|
|
COMPLEX(DP) :: rhoeg(:,:)
|
|
TYPE (atoms_type), INTENT(INOUT) :: atoms
|
|
REAL(DP) :: vpot(:,:)
|
|
REAL(DP) :: bec(:,:)
|
|
COMPLEX(DP), INTENT(IN) :: c0(:,:)
|
|
REAL(DP), INTENT(IN) :: fi(:)
|
|
COMPLEX(DP) :: eigr(:,:)
|
|
COMPLEX(DP) :: ei1(:,:)
|
|
COMPLEX(DP) :: ei2(:,:)
|
|
COMPLEX(DP) :: ei3(:,:)
|
|
COMPLEX(DP), INTENT(IN) :: sfac(:,:)
|
|
TYPE (boxdimensions), INTENT(INOUT) :: box
|
|
TYPE (dft_energy_type) :: edft
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
|
|
INTERFACE vofps
|
|
SUBROUTINE vofps_x( eps, vloc, rhoeg, vps, sfac, omega )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
REAL(DP), INTENT(IN) :: vps(:,:)
|
|
REAL(DP), INTENT(IN) :: omega
|
|
COMPLEX(DP), INTENT(OUT) :: vloc(:)
|
|
COMPLEX(DP), INTENT(IN) :: rhoeg(:)
|
|
COMPLEX(DP), INTENT(IN) :: sfac(:,:)
|
|
COMPLEX(DP), INTENT(OUT) :: eps
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
|
|
INTERFACE vofloc
|
|
SUBROUTINE vofloc_x( tscreen, ehte, ehti, eh, vloc, rhoeg, &
|
|
rhops, vps, sfac, omega, screen_coul )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
LOGICAL, INTENT(IN) :: tscreen
|
|
REAL(DP), INTENT(IN) :: rhops(:,:), vps(:,:)
|
|
COMPLEX(DP), INTENT(INOUT) :: vloc(:)
|
|
COMPLEX(DP), INTENT(IN) :: rhoeg(:)
|
|
COMPLEX(DP), INTENT(IN) :: sfac(:,:)
|
|
REAL(DP), INTENT(OUT) :: ehte, ehti
|
|
REAL(DP), INTENT(IN) :: omega
|
|
COMPLEX(DP), INTENT(OUT) :: eh
|
|
COMPLEX(DP), INTENT(IN) :: screen_coul(:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE force_loc
|
|
SUBROUTINE force_loc_x( tscreen, rhoeg, fion, rhops, vps, ei1, ei2, ei3, &
|
|
sfac, omega, screen_coul )
|
|
USE kinds, ONLY: DP
|
|
USE grid_dimensions, ONLY: nr1, nr2, nr3
|
|
USE ions_base, ONLY: nat
|
|
IMPLICIT NONE
|
|
LOGICAL :: tscreen
|
|
REAL(DP) :: fion(:,:)
|
|
REAL(DP) :: rhops(:,:), vps(:,:)
|
|
COMPLEX(DP) :: rhoeg(:)
|
|
COMPLEX(DP), INTENT(IN) :: sfac(:,:)
|
|
COMPLEX(DP) :: ei1(-nr1:nr1,nat)
|
|
COMPLEX(DP) :: ei2(-nr2:nr2,nat)
|
|
COMPLEX(DP) :: ei3(-nr3:nr3,nat)
|
|
REAL(DP) :: omega
|
|
COMPLEX(DP) :: screen_coul(:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE self_vofhar
|
|
SUBROUTINE self_vofhar_x( tscreen, self_ehte, vloc, rhoeg, omega, hmat )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
LOGICAL :: tscreen
|
|
COMPLEX(DP) :: vloc(:)
|
|
COMPLEX(DP) :: rhoeg(:,:)
|
|
REAL(DP) :: self_ehte
|
|
REAL(DP), INTENT(IN) :: omega
|
|
REAL(DP), INTENT(IN) :: hmat( 3, 3 )
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE localisation
|
|
SUBROUTINE localisation_x( wfc, atoms_m, ht)
|
|
USE kinds, ONLY: DP
|
|
USE cell_base, ONLY: boxdimensions
|
|
USE atoms_type_module, ONLY: atoms_type
|
|
IMPLICIT NONE
|
|
COMPLEX(DP), INTENT(IN) :: wfc(:)
|
|
TYPE (atoms_type), INTENT(in) :: atoms_m
|
|
TYPE (boxdimensions), INTENT(in) :: ht
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
|
|
INTERFACE n_atom_wfc
|
|
FUNCTION n_atom_wfc_x()
|
|
INTEGER n_atom_wfc_x
|
|
END FUNCTION
|
|
END INTERFACE
|
|
|
|
INTERFACE set_eitot
|
|
SUBROUTINE set_eitot_x( eitot )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
REAL(DP), INTENT(OUT) :: eitot(:,:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE set_evtot
|
|
SUBROUTINE set_evtot_x( c0, ctot, lambda, iupdwn_tot, nupdwn_tot )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
COMPLEX(DP), INTENT(IN) :: c0(:,:)
|
|
COMPLEX(DP), INTENT(OUT) :: ctot(:,:)
|
|
REAL(DP), INTENT(IN) :: lambda(:,:,:)
|
|
INTEGER, INTENT(IN) :: iupdwn_tot(2), nupdwn_tot(2)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE print_projwfc
|
|
SUBROUTINE print_projwfc_x ( c0, lambda, eigr, vkb )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
COMPLEX(DP), INTENT(IN) :: c0(:,:), eigr(:,:), vkb(:,:)
|
|
REAL(DP), INTENT(IN) :: lambda(:,:,:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
|
|
|
|
INTERFACE from_restart_x
|
|
SUBROUTINE from_restart_x( &
|
|
ht0, htm, phi, c0, cm, lambdap, lambda, lambdam, ei1, ei2, ei3, eigr, &
|
|
sfac, vkb, nkb, bec, dbec, taub, irb, eigrb )
|
|
USE kinds, ONLY: DP
|
|
USE cell_base, ONLY: boxdimensions
|
|
IMPLICIT NONE
|
|
TYPE (boxdimensions) :: ht0, htm
|
|
COMPLEX(DP) :: phi(:,:)
|
|
COMPLEX(DP) :: c0(:,:)
|
|
COMPLEX(DP) :: cm(:,:)
|
|
REAL(DP) :: lambda(:,:,:), lambdam(:,:,:), lambdap(:,:,:)
|
|
COMPLEX(DP) :: ei1(:,:)
|
|
COMPLEX(DP) :: ei2(:,:)
|
|
COMPLEX(DP) :: ei3(:,:)
|
|
COMPLEX(DP) :: eigr(:,:)
|
|
COMPLEX(DP) :: sfac(:,:)
|
|
COMPLEX(DP) :: vkb(:,:)
|
|
INTEGER, INTENT(IN) :: nkb
|
|
REAL(DP) :: bec(:,:)
|
|
REAL(DP) :: dbec(:,:,:,:)
|
|
REAL(DP) :: taub(:,:)
|
|
INTEGER :: irb(:,:)
|
|
COMPLEX(DP) :: eigrb(:,:)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE move_electrons
|
|
SUBROUTINE move_electrons_x( &
|
|
nfi, tfirst, tlast, b1, b2, b3, fion, enthal, enb, enbi, fccc, ccc, dt2bye, stress )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
INTEGER, INTENT(IN) :: nfi
|
|
LOGICAL, INTENT(IN) :: tfirst, tlast
|
|
REAL(DP), INTENT(IN) :: b1(3), b2(3), b3(3)
|
|
REAL(DP) :: fion(:,:)
|
|
REAL(DP), INTENT(IN) :: dt2bye
|
|
REAL(DP) :: fccc, ccc
|
|
REAL(DP) :: enb, enbi
|
|
REAL(DP) :: enthal
|
|
REAL(DP) :: ei_unp
|
|
REAL(DP) :: stress(3,3)
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE compute_stress
|
|
SUBROUTINE compute_stress_x( stress, detot, h, omega )
|
|
USE kinds, ONLY : DP
|
|
IMPLICIT NONE
|
|
REAL(DP), INTENT(OUT) :: stress(3,3)
|
|
REAL(DP), INTENT(IN) :: detot(3,3), h(3,3), omega
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE nlfh
|
|
SUBROUTINE nlfh_x( stress, bec, dbec, lambda )
|
|
USE kinds, ONLY : DP
|
|
IMPLICIT NONE
|
|
REAL(DP), INTENT(INOUT) :: stress(3,3)
|
|
REAL(DP), INTENT(IN) :: bec( :, : ), dbec( :, :, :, : )
|
|
REAL(DP), INTENT(IN) :: lambda( :, :, : )
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE print_lambda
|
|
SUBROUTINE print_lambda_x( lambda, n, nshow, ccc, iunit )
|
|
USE kinds, ONLY : DP
|
|
IMPLICIT NONE
|
|
REAL(DP), INTENT(IN) :: lambda(:,:,:), ccc
|
|
INTEGER, INTENT(IN) :: n, nshow
|
|
INTEGER, INTENT(IN), OPTIONAL :: iunit
|
|
END SUBROUTINE
|
|
END INTERFACE
|
|
|
|
INTERFACE protate
|
|
SUBROUTINE protate_x ( c0, bec, c0rot, becrot, ngwl, nss, noff, lambda, nrl, &
|
|
na, nsp, ish, nh, np_rot, me_rot, comm_rot )
|
|
USE kinds, ONLY: DP
|
|
IMPLICIT NONE
|
|
INTEGER, INTENT(IN) :: ngwl, nss, nrl, noff
|
|
INTEGER, INTENT(IN) :: na(:), nsp, ish(:), nh(:)
|
|
INTEGER, INTENT(IN) :: np_rot, me_rot, comm_rot
|
|
COMPLEX(DP), INTENT(IN) :: c0(:,:)
|
|
COMPLEX(DP), INTENT(OUT) :: c0rot(:,:)
|
|
REAL(DP), INTENT(IN) :: lambda(:,:)
|
|
REAL(DP), INTENT(IN) :: bec(:,:)
|
|
REAL(DP), INTENT(OUT) :: becrot(:,:)
|
|
END SUBROUTINE
|
|
|
|
END INTERFACE
|
|
|
|
!=----------------------------------------------------------------------------=!
|
|
END MODULE
|
|
!=----------------------------------------------------------------------------=!
|