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cp_interfaces.f90
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!
! Copyright (C) 2002-2010 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
! written by Carlo Cavazzoni
!=----------------------------------------------------------------------------=!
MODULE cp_interfaces
!=----------------------------------------------------------------------------=!
IMPLICIT NONE
PRIVATE
PUBLIC :: dforce
PUBLIC :: pseudopotential_indexes
PUBLIC :: compute_dvan
PUBLIC :: compute_betagx
PUBLIC :: compute_qradx
PUBLIC :: interpolate_beta
PUBLIC :: interpolate_qradb
PUBLIC :: exact_beta
PUBLIC :: build_cctab
PUBLIC :: build_pstab
PUBLIC :: check_tables
PUBLIC :: fill_qrl
PUBLIC :: exact_qradb
PUBLIC :: compute_xgtab
PUBLIC :: rhoofr
PUBLIC :: fillgrad
PUBLIC :: checkrho
PUBLIC :: dft_total_charge
PUBLIC :: writefile
PUBLIC :: readfile
PUBLIC :: runcp_uspp
PUBLIC :: runcp_uspp_force_pairing
PUBLIC :: eigs
PUBLIC :: fermi_energy
PUBLIC :: packgam
PUBLIC :: ortho
PUBLIC :: ortho_gamma
PUBLIC :: nlfh
PUBLIC :: nlfl_bgrp
PUBLIC :: pseudo_stress
PUBLIC :: compute_gagb
PUBLIC :: stress_har
PUBLIC :: stress_hartree
PUBLIC :: add_drhoph
PUBLIC :: stress_local
PUBLIC :: stress_kin
PUBLIC :: interpolate_lambda
PUBLIC :: update_lambda
PUBLIC :: elec_fakekine
PUBLIC :: wave_rand_init
PUBLIC :: crot
PUBLIC :: proj
PUBLIC :: phfacs
PUBLIC :: strucf
PUBLIC :: printout_new
PUBLIC :: open_and_append
PUBLIC :: cp_print_rho
PUBLIC :: vofmean
PUBLIC :: vofps
PUBLIC :: vofloc
PUBLIC :: force_loc
PUBLIC :: self_vofhar
!
PUBLIC :: set_eitot
PUBLIC :: set_evtot
!
PUBLIC :: print_lambda
!
PUBLIC :: move_electrons
!
PUBLIC :: compute_stress
PUBLIC :: protate
PUBLIC :: c_bgrp_expand
PUBLIC :: c_bgrp_pack
PUBLIC :: vofrho
PUBLIC :: enkin
PUBLIC :: newinit
PUBLIC :: prefor
PUBLIC :: denlcc
PUBLIC :: dotcsc
PUBLIC :: nlsm1
PUBLIC :: nlsm2_bgrp
PUBLIC :: calbec_bgrp
PUBLIC :: ennl
PUBLIC :: calrhovan
PUBLIC :: calbec
PUBLIC :: caldbec_bgrp
PUBLIC :: dennl
PUBLIC :: nlfq_bgrp
PUBLIC :: collect_bec
PUBLIC :: distribute_lambda
! ------------------------------------ !
INTERFACE dforce
SUBROUTINE dforce_x( i, bec, vkb, c, df, da, v, ldv, ispin, f, n, nspin, v1 )
USE kinds, ONLY: DP
IMPLICIT NONE
INTEGER, INTENT(IN) :: i
REAL(DP) :: bec(:,:)
COMPLEX(DP) :: vkb(:,:)
COMPLEX(DP) :: c(:,:)
COMPLEX(DP) :: df(:), da(:)
INTEGER, INTENT(IN) :: ldv
REAL(DP) :: v( ldv, * )
INTEGER :: ispin( : )
REAL(DP) :: f( : )
INTEGER, INTENT(IN) :: n, nspin
REAL(DP), OPTIONAL :: v1( ldv, * )
END SUBROUTINE dforce_x
END INTERFACE
INTERFACE pseudopotential_indexes
SUBROUTINE pseudopotential_indexes_x( )
IMPLICIT NONE
END SUBROUTINE pseudopotential_indexes_x
END INTERFACE
INTERFACE compute_dvan
SUBROUTINE compute_dvan_x()
IMPLICIT NONE
END SUBROUTINE
END INTERFACE
INTERFACE compute_betagx
SUBROUTINE compute_betagx_x( tpre )
IMPLICIT NONE
LOGICAL, INTENT(IN) :: tpre
END SUBROUTINE
END INTERFACE
INTERFACE compute_qradx
SUBROUTINE compute_qradx_x( tpre )
IMPLICIT NONE
LOGICAL, INTENT(IN) :: tpre
END SUBROUTINE
END INTERFACE
INTERFACE interpolate_beta
SUBROUTINE interpolate_beta_x( tpre )
IMPLICIT NONE
LOGICAL, INTENT(IN) :: tpre
END SUBROUTINE
END INTERFACE
INTERFACE interpolate_qradb
SUBROUTINE interpolate_qradb_x( tpre )
IMPLICIT NONE
LOGICAL, INTENT(IN) :: tpre
END SUBROUTINE
END INTERFACE
INTERFACE exact_beta
SUBROUTINE exact_beta_x( tpre )
IMPLICIT NONE
LOGICAL, INTENT(IN) :: tpre
END SUBROUTINE
END INTERFACE
INTERFACE build_cctab
SUBROUTINE build_cctab_x( )
IMPLICIT NONE
END SUBROUTINE
END INTERFACE
INTERFACE build_pstab
SUBROUTINE build_pstab_x( )
IMPLICIT NONE
END SUBROUTINE
END INTERFACE
INTERFACE check_tables
LOGICAL FUNCTION check_tables_x( gmax )
USE kinds, ONLY: DP
IMPLICIT NONE
REAL(DP), INTENT(OUT) :: gmax
END FUNCTION check_tables_x
END INTERFACE
INTERFACE fill_qrl
SUBROUTINE fill_qrl_x( is, qrl )
USE kinds, ONLY: DP
IMPLICIT NONE
INTEGER, INTENT(IN) :: is
REAL(DP), INTENT(OUT) :: qrl( :, :, : )
END SUBROUTINE
END INTERFACE
INTERFACE exact_qradb
SUBROUTINE exact_qradb_x( tpre )
IMPLICIT NONE
LOGICAL, INTENT(IN) :: tpre
END SUBROUTINE
END INTERFACE
INTERFACE compute_xgtab
SUBROUTINE compute_xgtab_x( xgmin, xgmax )
USE kinds, ONLY: DP
IMPLICIT NONE
REAL(DP), INTENT(OUT) :: xgmax, xgmin
END SUBROUTINE
END INTERFACE
INTERFACE dft_total_charge
FUNCTION dft_total_charge_x( c, ngw, fi, n )
USE kinds, ONLY: DP
IMPLICIT NONE
INTEGER, INTENT(IN) :: ngw, n
COMPLEX(DP), INTENT(IN) :: c(:,:)
REAL (DP), INTENT(IN) :: fi(:)
REAL(DP) dft_total_charge_x
END FUNCTION
END INTERFACE
INTERFACE rhoofr
SUBROUTINE rhoofr_cp &
( nfi, c_bgrp, irb, eigrb, bec, dbec, rhovan, rhor, drhor, rhog, drhog, rhos, enl, denl, ekin, dekin, tstress, ndwwf )
USE kinds, ONLY: DP
IMPLICIT NONE
INTEGER nfi
COMPLEX(DP) c_bgrp( :, : )
INTEGER irb( :, : )
COMPLEX(DP) eigrb( :, : )
REAL(DP) bec(:,:)
REAL(DP) dbec(:,:,:,:)
REAL(DP) rhovan(:, :, : )
REAL(DP) rhor(:,:)
REAL(DP) drhor(:,:,:,:)
COMPLEX(DP) rhog( :, : )
COMPLEX(DP) drhog( :, :, :, : )
REAL(DP) rhos(:,:)
REAL(DP) enl, ekin
REAL(DP) denl(3,3), dekin(6)
LOGICAL, OPTIONAL, INTENT(IN) :: tstress
INTEGER, OPTIONAL, INTENT(IN) :: ndwwf
END SUBROUTINE rhoofr_cp
END INTERFACE
INTERFACE fillgrad
SUBROUTINE fillgrad_x( nspin, rhog, gradr )
USE kinds, ONLY: DP
USE gvect, ONLY: ngm
USE fft_base, ONLY: dfftp
IMPLICIT NONE
INTEGER, INTENT(IN) :: nspin
complex(DP) :: rhog( ngm, nspin )
real(DP) :: gradr( dfftp%nnr, 3, nspin )
END SUBROUTINE fillgrad_x
END INTERFACE
INTERFACE checkrho
SUBROUTINE checkrho_x(nnr,nspin,rhor,rmin,rmax,rsum,rnegsum)
USE kinds, ONLY: DP
IMPLICIT NONE
INTEGER, INTENT(IN) :: nnr, nspin
REAL(DP) :: rhor(nnr,nspin), rmin, rmax, rsum, rnegsum
END SUBROUTINE checkrho_x
END INTERFACE
INTERFACE readfile
SUBROUTINE readfile_x &
& ( flag, h,hold,nfi,c0,cm,taus,tausm,vels,velsm,acc, &
& lambda,lambdam,xnhe0,xnhem,vnhe,xnhp0,xnhpm,vnhp,nhpcl,nhpdim,ekincm,&
& xnhh0,xnhhm,vnhh,velh,fion, tps, mat_z, occ_f )
USE kinds, ONLY : DP
IMPLICIT NONE
INTEGER, INTENT(in) :: flag
integer :: nfi
REAL(DP) :: h(3,3), hold(3,3)
complex(DP) :: c0(:,:), cm(:,:)
REAL(DP) :: tausm(:,:),taus(:,:), fion(:,:)
REAL(DP) :: vels(:,:), velsm(:,:)
REAL(DP) :: acc(:),lambda(:,:,:), lambdam(:,:,:)
REAL(DP) :: xnhe0,xnhem,vnhe
REAL(DP) :: xnhp0(:), xnhpm(:), vnhp(:)
integer, INTENT(inout) :: nhpcl,nhpdim
REAL(DP) :: ekincm
REAL(DP) :: xnhh0(3,3),xnhhm(3,3),vnhh(3,3),velh(3,3)
REAL(DP), INTENT(OUT) :: tps
REAL(DP), INTENT(INOUT) :: mat_z(:,:,:), occ_f(:)
END SUBROUTINE readfile_x
END INTERFACE
INTERFACE writefile
SUBROUTINE writefile_x &
& ( h,hold,nfi,c0,cm,taus,tausm,vels,velsm,acc, &
& lambda,lambdam,descla,xnhe0,xnhem,vnhe,xnhp0,xnhpm,vnhp,nhpcl,nhpdim,ekincm,&
& xnhh0,xnhhm,vnhh,velh, fion, tps, mat_z, occ_f, rho )
USE kinds, ONLY: DP
USE descriptors, ONLY: la_descriptor
implicit none
integer, INTENT(IN) :: nfi
REAL(DP), INTENT(IN) :: h(3,3), hold(3,3)
complex(DP), INTENT(IN) :: c0(:,:), cm(:,:)
REAL(DP), INTENT(IN) :: tausm(:,:), taus(:,:), fion(:,:)
REAL(DP), INTENT(IN) :: vels(:,:), velsm(:,:)
REAL(DP), INTENT(IN) :: acc(:), lambda(:,:,:), lambdam(:,:,:)
TYPE(la_descriptor), INTENT(IN) :: descla( : )
REAL(DP), INTENT(IN) :: xnhe0, xnhem, vnhe, ekincm
REAL(DP), INTENT(IN) :: xnhp0(:), xnhpm(:), vnhp(:)
integer, INTENT(in) :: nhpcl, nhpdim
REAL(DP), INTENT(IN) :: xnhh0(3,3),xnhhm(3,3),vnhh(3,3),velh(3,3)
REAL(DP), INTENT(in) :: tps
REAL(DP), INTENT(in) :: rho(:,:)
REAL(DP), INTENT(in) :: occ_f(:)
REAL(DP), INTENT(in) :: mat_z(:,:,:)
END SUBROUTINE writefile_x
END INTERFACE
INTERFACE runcp_uspp
SUBROUTINE runcp_uspp_x &
( nfi, fccc, ccc, ema0bg, dt2bye, rhos, bec_bgrp, c0_bgrp, cm_bgrp, 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_bgrp(:,:)
complex(DP) :: c0_bgrp(:,:), cm_bgrp(:,:)
logical, optional, intent(in) :: fromscra
logical, optional, intent(in) :: restart
END SUBROUTINE
END INTERFACE
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 eigs
SUBROUTINE cp_eigs_x( nfi, lambdap, lambda, desc )
USE kinds, ONLY: DP
USE descriptors, ONLY: la_descriptor
IMPLICIT NONE
INTEGER :: nfi
REAL(DP) :: lambda( :, :, : ), lambdap( :, :, : )
TYPE(la_descriptor), INTENT(IN) :: desc( : )
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_x &
( eigr, cp_bgrp, phi_bgrp, x0, descla, diff, iter, ccc, bephi, becp_bgrp )
USE kinds, ONLY: DP
USE descriptors, ONLY: la_descriptor
IMPLICIT NONE
TYPE(la_descriptor), INTENT(IN) :: descla( : )
COMPLEX(DP) :: eigr( :, : )
COMPLEX(DP) :: cp_bgrp( :, : ), phi_bgrp( :, : )
REAL(DP) :: x0( :, :, : ), diff, ccc
INTEGER :: iter
REAL(DP) :: bephi(:,:)
REAL(DP) :: becp_bgrp(:,:)
END SUBROUTINE
END INTERFACE
INTERFACE ortho_gamma
SUBROUTINE ortho_gamma_x &
( iopt, cp, ngwx, phi, becp_dist, qbecp, nkbx, bephi, qbephi, &
x0, nx0, descla, diff, iter, n, nss, istart )
USE kinds, ONLY: DP
USE descriptors, ONLY: la_descriptor
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( :, : )
REAL(DP) :: becp_dist(:,:)
REAL(DP) :: qbephi( :, : ), qbecp( :, : )
REAL(DP) :: x0( nx0, nx0 )
TYPE(la_descriptor), INTENT(IN) :: descla
INTEGER, INTENT(OUT) :: iter
REAL(DP), INTENT(OUT) :: diff
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 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 wave_rand_init
SUBROUTINE wave_rand_init_x( cm, global )
USE kinds, ONLY: DP
IMPLICIT NONE
COMPLEX(DP), INTENT(OUT) :: cm(:,:)
LOGICAL, OPTIONAL, INTENT(IN) :: global
END SUBROUTINE
END INTERFACE
INTERFACE crot
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 fft_base, ONLY: dfftp
IMPLICIT NONE
COMPLEX(DP) :: ei1( -dfftp%nr1 : dfftp%nr1, nat )
COMPLEX(DP) :: ei2( -dfftp%nr2 : dfftp%nr2, nat )
COMPLEX(DP) :: ei3( -dfftp%nr3 : dfftp%nr3, nat )
INTEGER :: mill( :, : )
INTEGER :: ngm
COMPLEX(DP), INTENT(OUT) :: sfac(:,:)
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, vnhe, xnhe0, atot, ekin, epot, print_forces, print_stress,tstdout )
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 ), vnhe, xnhe0
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 )
LOGICAL, INTENT(IN) :: print_forces, print_stress, tstdout
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 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 fft_base, ONLY: dfftp
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(-dfftp%nr1:dfftp%nr1,nat)
COMPLEX(DP) :: ei2(-dfftp%nr2:dfftp%nr2,nat)
COMPLEX(DP) :: ei3(-dfftp%nr3:dfftp%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 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, descla, iupdwn_tot, nupdwn_tot )
USE kinds, ONLY: DP
USE descriptors, ONLY: la_descriptor
IMPLICIT NONE
COMPLEX(DP), INTENT(IN) :: c0(:,:)
COMPLEX(DP), INTENT(OUT) :: ctot(:,:)
REAL(DP), INTENT(IN) :: lambda(:,:,:)
TYPE(la_descriptor), INTENT(IN) :: descla(:)
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 move_electrons
SUBROUTINE move_electrons_x( &
nfi, tfirst, tlast, b1, b2, b3, fion, c0_bgrp, cm_bgrp, phi_bgrp, enthal, enb, &
& enbi, fccc, ccc, dt2bye, stress,l_cprestart )
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(:,:)
COMPLEX(DP) :: c0_bgrp(:,:), cm_bgrp(:,:), phi_bgrp(:,:)
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)
LOGICAL, INTENT(in) :: l_cprestart
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, descla )
USE kinds, ONLY : DP
USE descriptors, ONLY: la_descriptor
IMPLICIT NONE
REAL(DP), INTENT(INOUT) :: stress(3,3)
REAL(DP), INTENT(IN) :: bec( :, : ), dbec( :, :, :, : )
REAL(DP), INTENT(IN) :: lambda( :, :, : )
TYPE(la_descriptor), INTENT(IN) :: descla(:)
END SUBROUTINE
END INTERFACE
INTERFACE nlfl_bgrp
SUBROUTINE nlfl_bgrp_x( bec_bgrp, becdr_bgrp, lambda, descla, fion )
USE kinds, ONLY: DP
USE descriptors, ONLY: la_descriptor
IMPLICIT NONE
REAL(DP) :: bec_bgrp(:,:), becdr_bgrp(:,:,:)
REAL(DP), INTENT(IN) :: lambda(:,:,:)
TYPE(la_descriptor), INTENT(IN) :: descla(:)
REAL(DP), INTENT(INOUT) :: fion(:,:)
END SUBROUTINE
END INTERFACE
INTERFACE print_lambda
SUBROUTINE print_lambda_x( lambda, descla, n, nshow, ccc, iunit )
USE kinds, ONLY : DP
USE descriptors, ONLY: la_descriptor
IMPLICIT NONE
REAL(DP), INTENT(IN) :: lambda(:,:,:), ccc
TYPE(la_descriptor), INTENT(IN) :: descla(:)
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
INTERFACE c_bgrp_expand
SUBROUTINE c_bgrp_expand_x( c_bgrp )
USE kinds, ONLY: DP
IMPLICIT NONE
COMPLEX(DP) :: c_bgrp(:,:)
END SUBROUTINE c_bgrp_expand_x
END INTERFACE
INTERFACE c_bgrp_pack
SUBROUTINE c_bgrp_pack_x( c_bgrp )
USE kinds, ONLY: DP
IMPLICIT NONE
COMPLEX(DP) :: c_bgrp(:,:)
END SUBROUTINE c_bgrp_pack_x
END INTERFACE
INTERFACE vofrho
SUBROUTINE vofrho_x( nfi, rhor, drhor, rhog, drhog, rhos, rhoc, tfirst, tlast, &
& ei1, ei2, ei3, irb, eigrb, sfac, tau0, fion )
USE kinds, ONLY: dp
IMPLICIT NONE
LOGICAL :: tlast, tfirst
INTEGER :: nfi
REAL(DP) :: rhor(:,:), drhor(:,:,:,:), rhos(:,:), fion(:,:)
REAL(DP) :: rhoc(:), tau0(:,:)
! COMPLEX(DP) ei1(-nr1:nr1,nat), ei2(-nr2:nr2,nat), ei3(-nr3:nr3,nat)
COMPLEX(DP) :: ei1(:,:), ei2(:,:), ei3(:,:)
COMPLEX(DP) :: eigrb(:,:)
COMPLEX(DP) :: rhog(:,:), drhog(:,:,:,:)
COMPLEX(DP) :: sfac(:,:)
INTEGER :: irb(:,:)
END SUBROUTINE vofrho_x
END INTERFACE
INTERFACE enkin
FUNCTION enkin_x( c, f, n )
USE kinds, ONLY: dp
IMPLICIT NONE
INTEGER, INTENT(IN) :: n
COMPLEX(DP), INTENT(IN) :: c( :, : )
REAL(DP), INTENT(IN) :: f( : )
REAL(DP) :: enkin_x
END FUNCTION enkin_x
END INTERFACE
INTERFACE newinit
SUBROUTINE newinit_x( h, iverbosity )
USE kinds, ONLY: dp
IMPLICIT NONE
REAL(DP), INTENT(IN) :: h( 3, 3 )
INTEGER, INTENT(IN) :: iverbosity
END SUBROUTINE newinit_x
END INTERFACE
INTERFACE prefor
SUBROUTINE prefor_x( eigr, betae )
USE kinds, ONLY: dp
IMPLICIT NONE
COMPLEX(DP), INTENT(IN) :: eigr( :, : )
COMPLEX(DP), INTENT(OUT) :: betae( :, : )
END SUBROUTINE prefor_x
END INTERFACE
INTERFACE denlcc
SUBROUTINE denlcc_x( nnr, nspin, vxcr, sfac, drhocg, dcc )
USE kinds, ONLY: dp
IMPLICIT NONE
INTEGER, INTENT(IN) :: nnr, nspin
REAL(DP), INTENT(IN) :: vxcr( :, : )
COMPLEX(DP), INTENT(IN) :: sfac( :, : )
REAL(DP), INTENT(IN) :: drhocg( :, : )
REAL(DP), INTENT(OUT) :: dcc( :, : )
END SUBROUTINE denlcc_x
END INTERFACE
INTERFACE dotcsc
SUBROUTINE dotcsc_x( eigr, cp, ngw, n )
USE kinds, ONLY: dp
IMPLICIT NONE
INTEGER, INTENT(IN) :: ngw, n
COMPLEX(DP), INTENT(IN) :: eigr(:,:), cp(:,:)
END SUBROUTINE dotcsc_x
END INTERFACE
INTERFACE nlsm1
SUBROUTINE nlsm1_x ( n, nspmn, nspmx, eigr, c, becp )
USE kinds, ONLY : DP
IMPLICIT NONE
INTEGER, INTENT(IN) :: n, nspmn, nspmx
COMPLEX(DP), INTENT(IN) :: eigr( :, : ), c( :, : )
REAL(DP), INTENT(OUT) :: becp( :, : )
END SUBROUTINE nlsm1_x
END INTERFACE
INTERFACE nlsm2_bgrp
SUBROUTINE nlsm2_bgrp_x( ngw, nkb, eigr, c_bgrp, becdr_bgrp, nbspx_bgrp, nbsp_bgrp )
USE kinds, ONLY : DP
IMPLICIT NONE
INTEGER, INTENT(IN) :: ngw, nkb, nbspx_bgrp, nbsp_bgrp
COMPLEX(DP), INTENT(IN) :: eigr( :, : ), c_bgrp( :, : )
REAL(DP), INTENT(OUT) :: becdr_bgrp( :, :, : )
END SUBROUTINE nlsm2_bgrp_x
END INTERFACE
INTERFACE calbec_bgrp
SUBROUTINE calbec_bgrp_x ( nspmn, nspmx, eigr, c_bgrp, bec_bgrp )
USE kinds, ONLY : DP
IMPLICIT NONE
INTEGER, INTENT(IN) :: nspmn, nspmx
COMPLEX(DP), INTENT(IN) :: eigr( :, : ), c_bgrp( :, : )
REAL(DP), INTENT(OUT) :: bec_bgrp( :, : )
END SUBROUTINE calbec_bgrp_x
END INTERFACE
INTERFACE ennl
SUBROUTINE ennl_x( ennl_val, rhovan, bec_bgrp )
USE kinds, ONLY: DP
IMPLICIT NONE
REAL(DP), INTENT(OUT) :: ennl_val
REAL(DP), INTENT(OUT) :: rhovan( :, :, : )
REAL(DP), INTENT(IN) :: bec_bgrp( :, : )
END SUBROUTINE ennl_x
END INTERFACE
INTERFACE calrhovan
SUBROUTINE calrhovan_x( rhovan, bec, iwf )
USE kinds, ONLY: DP
IMPLICIT NONE
REAL(DP), INTENT(OUT) :: rhovan( :, :, : )
REAL(DP), INTENT(IN) :: bec( :, : )
INTEGER, INTENT(IN) :: iwf
END SUBROUTINE calrhovan_x
END INTERFACE
INTERFACE calbec
SUBROUTINE calbec_x( nspmn, nspmx, eigr, c, bec )