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Cleaning and beautification of the code. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12666 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sponce 2016-08-04 17:30:15 +00:00
parent 3d33ec4a5c
commit c0fddb2696
9 changed files with 144 additions and 104 deletions
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1
EPW/src/a2f.f90
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@ -32,7 +32,6 @@
USE constants_epw, ONLY : ryd2mev, ryd2ev, kelvin2eV, two, zero USE constants_epw, ONLY : ryd2mev, ryd2ev, kelvin2eV, two, zero
#ifdef __PARA #ifdef __PARA
USE mp, ONLY : mp_barrier, mp_sum USE mp, ONLY : mp_barrier, mp_sum
USE mp_global, ONLY : my_pool_id, npool
USE mp_world, ONLY : mpime, world_comm USE mp_world, ONLY : mpime, world_comm
USE io_global, ONLY : ionode_id USE io_global, ONLY : ionode_id
#endif #endif

6
EPW/src/create_mesh.f90
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@ -23,7 +23,7 @@
USE eliashbergcom, ONLY : nkfs, ixkf, equivk, xkfs, wkfs, ekfs, nbndfs, memlt_pool USE eliashbergcom, ONLY : nkfs, ixkf, equivk, xkfs, wkfs, ekfs, nbndfs, memlt_pool
#ifdef __PARA #ifdef __PARA
USE io_global, ONLY : ionode_id USE io_global, ONLY : ionode_id
USE mp_global, ONLY : inter_pool_comm, my_pool_id, npool USE mp_global, ONLY : inter_pool_comm, npool
USE mp, ONLY : mp_bcast, mp_barrier, mp_sum USE mp, ONLY : mp_bcast, mp_barrier, mp_sum
USE mp_world, ONLY : mpime USE mp_world, ONLY : mpime
#endif #endif
@ -203,7 +203,7 @@
USE symm_base, ONLY : nrot USE symm_base, ONLY : nrot
#ifdef __PARA #ifdef __PARA
USE io_global, ONLY : ionode_id USE io_global, ONLY : ionode_id
USE mp_global, ONLY : inter_pool_comm, my_pool_id, npool USE mp_global, ONLY : inter_pool_comm
USE mp, ONLY : mp_bcast, mp_barrier, mp_sum USE mp, ONLY : mp_bcast, mp_barrier, mp_sum
USE mp_world, ONLY : mpime USE mp_world, ONLY : mpime
#endif #endif
@ -446,9 +446,7 @@
USE kinds, ONLY : DP USE kinds, ONLY : DP
USE epwcom, ONLY : nkf1, nkf2, nkf3 USE epwcom, ONLY : nkf1, nkf2, nkf3
#ifdef __PARA #ifdef __PARA
USE mp_global, ONLY : inter_pool_comm, my_pool_id, npool
USE mp, ONLY : mp_bcast, mp_barrier USE mp, ONLY : mp_bcast, mp_barrier
USE mp_world, ONLY : mpime
#endif #endif
! !
IMPLICIT NONE IMPLICIT NONE

66
EPW/src/createkmap.f90
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@ -9,33 +9,44 @@
!----------------------------------------------------------------------- !-----------------------------------------------------------------------
SUBROUTINE createkmap ( xq ) SUBROUTINE createkmap ( xq )
!----------------------------------------------------------------------- !-----------------------------------------------------------------------
! !!
! This subroutine is called from elphon_shuffle_wrap for each !! This subroutine is called from elphon_shuffle_wrap for each
! nq1*nq2*nq3 phonon on the coarse mesh. !! nq1*nq2*nq3 phonon on the coarse mesh.
! !!
! !!
USE kinds, ONLY : DP USE kinds, ONLY : DP
USE cell_base, ONLY : at, bg USE cell_base, ONLY : at, bg
USE klist, ONLY : nkstot, xk USE klist, ONLY : nkstot, xk
USE start_k, ONLY : nk1, nk2, nk3 USE start_k, ONLY : nk1, nk2, nk3
USE epwcom, ONLY : xk_cryst USE epwcom, ONLY : xk_cryst
USE io_global, ONLY : stdout
USE io_files, ONLY : prefix USE io_files, ONLY : prefix
USE klist_epw, ONLY : kmap USE klist_epw, ONLY : kmap
USE kfold, ONLY : g0vec_all, ng0vec, shift, g0vec_all_r USE kfold, ONLY : g0vec_all, ng0vec, shift, g0vec_all_r
! SP: iverbosity cannot be tested here. Generates Tb of data ... ! SP: iverbosity cannot be tested here. Generates Tb of data ...
! USE control_flags, ONLY : iverbosity ! USE control_flags, ONLY : iverbosity
#ifdef __PARA #ifdef __PARA
USE mp_global, ONLY : inter_pool_comm,my_pool_id USE mp_global, ONLY : inter_pool_comm
USE mp, ONLY : mp_barrier USE mp, ONLY : mp_barrier
USE mp_world, ONLY : mpime USE mp_world, ONLY : mpime
#endif #endif
USE elph2, ONLY : xkq USE elph2, ONLY : xkq
implicit none implicit none
! !
real(kind=DP) :: eps, xq (3), xk_q(3) REAL(kind=DP), INTENT(in) :: xq (3)
!! Q-point
! !
integer :: ik, jk, j ! Local variables
INTEGER :: ik
!! K-point index
INTEGER :: jk
!! other k-point index
INTEGER :: i
!! Index of the k+q in the k-grid
INTEGER :: j
!! Index of the k+q in the k-grid
INTEGER :: k
!! Index of the k+q in the k-grid
real(kind=DP) :: eps, xk_q(3)
! !
! obsolete: ! obsolete:
! !
@ -60,7 +71,7 @@
! !
! !
real(kind=DP) :: xx, yy, zz, xx_n, yy_n, zz_n, xx_c, yy_c, zz_c real(kind=DP) :: xx, yy, zz, xx_n, yy_n, zz_n, xx_c, yy_c, zz_c
integer :: i, k, n, g0vec(3), ig0, iukmap, ig1, ig2, ig3 integer :: n, g0vec(3), ig0, iukmap, ig1, ig2, ig3
logical :: in_the_list, found logical :: in_the_list, found
! !
IF (.not. ALLOCATED(xkq) ) ALLOCATE(xkq (3, nkstot) ) IF (.not. ALLOCATED(xkq) ) ALLOCATE(xkq (3, nkstot) )
@ -299,15 +310,22 @@
USE klist_epw, ONLY : kmap USE klist_epw, ONLY : kmap
USE start_k, ONLY : nk1, nk2, nk3 USE start_k, ONLY : nk1, nk2, nk3
USE epwcom, ONLY : xk_cryst USE epwcom, ONLY : xk_cryst
USE io_global, ONLY : stdout
! SP: iverbosity cannot be tested. Generate too much data ! SP: iverbosity cannot be tested. Generate too much data
! USE control_flags, ONLY : iverbosity ! USE control_flags, ONLY : iverbosity
USE elph2, ONLY : xkq USE elph2, ONLY : xkq
implicit none implicit none
! !
real(kind=DP) :: eps, xxq (3), xx, yy, zz, xx_c, yy_c, zz_c REAL(kind=DP), INTENT(in) :: xxq (3)
integer :: n, ik, jk !! The current q-point
! integer :: i,j,k !
! Local variables
INTEGER :: ik
!! K-point index
INTEGER :: jk
!! Another k-point index
INTEGER :: n
!! Mapping index
real(kind=DP) :: eps, xx, yy, zz, xx_c, yy_c, zz_c
logical :: in_the_list, found logical :: in_the_list, found
! !
! the first proc keeps a copy of all kpoints ! ! the first proc keeps a copy of all kpoints !
@ -420,10 +438,10 @@
!------------------------------------------------------------------------- !-------------------------------------------------------------------------
SUBROUTINE createkmap_pw2(xk_all,nkstot,xq0) SUBROUTINE createkmap_pw2(xk_all,nkstot,xq0)
!------------------------------------------------------------------------- !-------------------------------------------------------------------------
! !!
! Creates the first instances of [prefix].kmap and [prefix].kgmap. Previously !! Creates the first instances of [prefix].kmap and [prefix].kgmap. Previously
! this was done in PW2 (or set_kplusq, refold, etc. even earlier). !! this was done in PW2 (or set_kplusq, refold, etc. even earlier).
! !!
!------------------------------------------------------------------------- !-------------------------------------------------------------------------
USE kinds, ONLY : DP USE kinds, ONLY : DP
USE pwcom, ONLY : at,bg USE pwcom, ONLY : at,bg
@ -444,7 +462,7 @@ USE kfold
USE f90_unix_io, ONLY : flush USE f90_unix_io, ONLY : flush
#endif #endif
#ifdef __PARA #ifdef __PARA
USE mp_global, ONLY : inter_pool_comm, my_pool_id USE mp_global, ONLY : inter_pool_comm
USE mp, ONLY : mp_barrier USE mp, ONLY : mp_barrier
USE mp_world, ONLY : mpime USE mp_world, ONLY : mpime
#endif #endif
@ -452,10 +470,14 @@ USE kfold
IMPLICIT NONE IMPLICIT NONE
INTEGER, INTENT(IN) :: nkstot INTEGER, INTENT(IN) :: nkstot
!! Total number of k-points
REAL(kind=DP), INTENT(IN) :: xq0(3)
!! K-point coordinate
REAL(kind=DP), INTENT(IN), DIMENSION(3,nkstot) :: xk_all REAL(kind=DP), INTENT(IN), DIMENSION(3,nkstot) :: xk_all
real(kind=DP) :: xkq_all(3,nkstot) !! All the k-points coordinate among all pools
!
! Local variables ! Local variables
REAL(kind=DP) :: xq0(3) real(kind=DP) :: xkq_all(3,nkstot)
INTEGER:: ik, jk, j INTEGER:: ik, jk, j
REAL(KIND=DP) :: xx, yy, zz, xx_n, yy_n, zz_n, xx_c, yy_c, zz_c, eps REAL(KIND=DP) :: xx, yy, zz, xx_n, yy_n, zz_n, xx_c, yy_c, zz_c, eps
INTEGER :: i,k,n,g0vec(3),ig0,iukmap,iukgmap,ig_1,ig_2,ig_3, s INTEGER :: i,k,n,g0vec(3),ig0,iukmap,iukgmap,ig_1,ig_2,ig_3, s
@ -520,7 +542,7 @@ END DO
! ONLY the even points are from the result of a k+q operation ! ONLY the even points are from the result of a k+q operation
DO ik=1,nkstot DO ik=1,nkstot
! !
IF (ik.eq.1) THEN IF (ik == 1) THEN
WRITE(6,'(5x,"Progress kmap: ")',advance='no') WRITE(6,'(5x,"Progress kmap: ")',advance='no')
indold = 0 indold = 0
ENDIF ENDIF

18
EPW/src/dvanqq2.f90
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@ -58,22 +58,22 @@
! !
! And the local variables ! And the local variables
! !
integer :: nt, na, nb, ig, nta, ntb, ir, ih, jh, ijh, ipol, jpol, is, nspin0 INTEGER :: nt, na, nb, ig, nta, ntb, ir, ih, jh, ijh, ipol, jpol, is, nspin0
! !
real(DP), ALLOCATABLE :: qmod (:), qmodg (:), qpg (:,:), & real(kind=DP), ALLOCATABLE :: qmod (:), qmodg (:), qpg (:,:), &
ylmkq (:,:), ylmk0 (:,:) ylmkq (:,:), ylmk0 (:,:)
! the modulus of q+G ! the modulus of q+G
! the modulus of G ! the modulus of G
! the q+G vectors ! the q+G vectors
! the spherical harmonics ! the spherical harmonics
complex(DP) :: fact, fact1, ZDOTC COMPLEX(kind=DP) :: fact, fact1, ZDOTC
complex(DP), ALLOCATABLE :: aux1 (:), aux2 (:),& COMPLEX(kind=DP), ALLOCATABLE :: aux1 (:), aux2 (:),&
aux3 (:), aux5 (:), veff (:,:), sk(:) aux3 (:), aux5 (:), veff (:,:), sk(:)
! work space ! work space
complex(DP), ALLOCATABLE, TARGET :: qgm(:) complex(kind=DP), ALLOCATABLE, TARGET :: qgm(:)
! the augmentation function at G ! the augmentation function at G
complex(DP), POINTER :: qgmq (:) complex(kind=DP), POINTER :: qgmq (:)
! the augmentation function at q+G ! the augmentation function at q+G
character (len=256) :: tempfile character (len=256) :: tempfile
#ifdef __PARA #ifdef __PARA
@ -124,11 +124,11 @@
DO is = 1, nspin DO is = 1, nspin
IF (nspin.ne.4.or.is==1) THEN IF (nspin.ne.4.or.is==1) THEN
DO ir = 1, dfftp%nnr DO ir = 1, dfftp%nnr
veff (ir, is) = CMPLX (vltot (ir) + v%of_r (ir, is), 0.d0) veff (ir, is) = CMPLX (vltot (ir) + v%of_r (ir, is), 0.d0, kind=DP)
ENDDO ENDDO
ELSE ELSE
DO ir = 1, dfftp%nnr DO ir = 1, dfftp%nnr
veff (ir, is) = CMPLX (v%of_r (ir, is), 0.d0) veff (ir, is) = CMPLX (v%of_r (ir, is), 0.d0, kind=DP)
ENDDO ENDDO
ENDIF ENDIF
CALL fwfft ('Dense', veff(:,is), dfftp) CALL fwfft ('Dense', veff(:,is), dfftp)
@ -136,7 +136,7 @@
! !
! We compute here two of the three integrals needed in the phonon ! We compute here two of the three integrals needed in the phonon
! !
fact1 = CMPLX (0.d0, - tpiba * omega) fact1 = CMPLX (0.d0, - tpiba * omega, kind=DP)
! !
tempfile = trim(tmp_dir) // trim(prefix) // '.recover' tempfile = trim(tmp_dir) // trim(prefix) // '.recover'
#ifdef __PARA #ifdef __PARA

86
EPW/src/dvqpsi_us_only3.f90
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@ -12,15 +12,15 @@
!---------------------------------------------------------------------- !----------------------------------------------------------------------
subroutine dvqpsi_us_only3 (ik, uact,xxk) subroutine dvqpsi_us_only3 (ik, uact,xxk)
!---------------------------------------------------------------------- !----------------------------------------------------------------------
! !!
! This routine calculates dV_bare/dtau * psi for one perturbation !! This routine calculates dV_bare/dtau * psi for one perturbation
! with a given q. The displacements are described by a vector uact. !! with a given q. The displacements are described by a vector uact.
! The result is stored in dvpsi. The routine is called for each k point !! The result is stored in dvpsi. The routine is called for each k point
! and for each pattern u. It computes simultaneously all the bands. !! and for each pattern u. It computes simultaneously all the bands.
! This routine implements Eq. B29 of PRB 64, 235118 (2001). !! This routine implements Eq. B29 of PRB 64, 235118 (2001).
! Only the contribution of the nonlocal potential is calculated here. !! Only the contribution of the nonlocal potential is calculated here.
! !!
! !-----------------------------------------------------------------------
USE kinds, ONLY : DP USE kinds, ONLY : DP
USE cell_base, ONLY : tpiba USE cell_base, ONLY : tpiba
USE gvect, ONLY : g USE gvect, ONLY : g
@ -39,37 +39,51 @@
implicit none implicit none
! !
! The dummy variables INTEGER, INTENT(in) :: ik
! !! Input: the k point
REAL(kind=DP), INTENT(in) :: xxk(3)
integer :: ik !! input: the k point (cartesian coordinates)
! input: the k point COMPLEX(kind=DP), INTENT(in) :: uact (3 * nat)
real(kind=DP) :: xxk(3) !! input: the pattern of displacements
! input: the k point (cartesian coordinates)
complex(DP) :: uact (3 * nat)
! input: the pattern of displacements
! !
! And the local variables ! And the local variables
! !
INTEGER :: na
!! Counter on atoms
INTEGER :: nb
!! Counter on atoms
INTEGER :: mu
!! Counter on modes
INTEGER :: nu
!! Counter on modes
INTEGER :: ig
!! Counter on G vectors
INTEGER :: igg
!! Auxiliary counter on G vectors
INTEGER :: nt
!! Counter on atomic types
INTEGER :: ibnd
!! Counter on bands
INTEGER :: ijkb0
!! Auxiliary variable for counting
INTEGER :: ikb
!! Counter on becp functions
INTEGER :: jkb
!! Counter on becp functions
INTEGER :: ipol
!! Counter on polarizations
INTEGER :: ih
!! Counter on nh
INTEGER :: jh
!! Counter on nh
INTEGER :: is
!! Counter on polarization
INTEGER :: js
!! Counter on polarization
INTEGER :: ijs
!! Counter on combined is and js polarization
integer :: na, nb, mu, nu, ig, igg, nt, ibnd, ijkb0, & REAL(kind=DP), parameter :: eps = 1.d-12
ikb, jkb, ih, jh, ipol, is, js, ijs
! counter on atoms
! counter on modes
! the point k
! the point k+q
! counter on G vectors
! auxiliary counter on G vectors
! counter on atomic types
! counter on bands
! auxiliary variable for counting
! counter on becp functions
! counter on becp functions
! counter on n index
! counter on m index
! counter on polarizations
real(DP), parameter :: eps = 1.d-12
complex(DP), allocatable :: ps1 (:,:), ps2 (:,:,:), aux (:), deff_nc(:,:,:,:) complex(DP), allocatable :: ps1 (:,:), ps2 (:,:,:), aux (:), deff_nc(:,:,:,:)
real(DP), allocatable :: deff(:,:,:) real(DP), allocatable :: deff(:,:,:)

6
EPW/src/eliashberg.f90
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@ -15,12 +15,6 @@
USE io_global, ONLY : stdout USE io_global, ONLY : stdout
USE epwcom, ONLY : liso, fila2f, gap_edge, lreal, limag, laniso USE epwcom, ONLY : liso, fila2f, gap_edge, lreal, limag, laniso
USE eliashbergcom, ONLY : gap0 USE eliashbergcom, ONLY : gap0
#ifdef __PARA
USE io_global, ONLY : ionode_id
USE mp_global, ONLY : inter_pool_comm, my_pool_id
USE mp_world, ONLY : mpime
USE mp, ONLY : mp_bcast, mp_barrier, mp_sum
#endif
! !
IMPLICIT NONE IMPLICIT NONE
! !

17
EPW/src/eliashberg_aniso_cont_raxis.f90
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@ -30,14 +30,14 @@
USE phcom, ONLY : nmodes USE phcom, ONLY : nmodes
USE elph2, ONLY : wqf, wf USE elph2, ONLY : wqf, wf
USE epwcom, ONLY : nqstep, degaussq, nsiter, conv_thr_racon, fsthick, & USE epwcom, ONLY : nqstep, degaussq, nsiter, conv_thr_racon, fsthick, &
lacon, lpade, eps_acustic lpade, eps_acustic
USE eliashbergcom, ONLY : nsw, estemp, dwsph, ws, wsph, gap, Agap, Gp, Gm, ADsumi, AZsumi, & USE eliashbergcom, ONLY : nsw, estemp, dwsph, ws, wsph, gap, Agap, Gp, Gm, ADsumi, AZsumi, &
Delta, Znorm, ADelta, ADeltap, AZnorm, AZnormp, g2, lacon_fly, & Delta, Znorm, ADelta, ADeltap, AZnorm, AZnormp, g2, lacon_fly, &
a2fij, wkfs, dosef, ixkqf, ixqfs, nqfs, w0g, nkfs, nbndfs, ef0, ekfs a2fij, wkfs, dosef, ixkqf, ixqfs, nqfs, w0g, nkfs, nbndfs, ef0, ekfs
USE constants_epw, ONLY : pi, ci USE constants_epw, ONLY : pi, ci
#ifdef __PARA #ifdef __PARA
USE io_global, ONLY : ionode_id USE io_global, ONLY : ionode_id
USE mp_global, ONLY : inter_pool_comm, my_pool_id, npool USE mp_global, ONLY : inter_pool_comm
USE mp_world, ONLY : mpime USE mp_world, ONLY : mpime
USE mp, ONLY : mp_bcast, mp_barrier, mp_sum USE mp, ONLY : mp_bcast, mp_barrier, mp_sum
#endif #endif
@ -46,13 +46,16 @@
! !
INTEGER :: i, iw, iwp, iwph, itemp, iter, ik, iq, iq0, ibnd, jbnd, imode, & INTEGER :: i, iw, iwp, iwph, itemp, iter, ik, iq, iq0, ibnd, jbnd, imode, &
lower_bnd, upper_bnd, imelt lower_bnd, upper_bnd, imelt
REAL(DP) :: rgammap, rgammam, absdelta, reldelta, errdelta, weight, a2f_ REAL(kind=DP) :: rgammap, rgammam, absdelta, reldelta, errdelta, weight, a2f_
REAL(DP), EXTERNAL :: w0gauss REAL(kind=DP), EXTERNAL :: w0gauss
COMPLEX(DP) :: esqrt, root COMPLEX(kind=DP) :: esqrt, root
COMPLEX(DP), ALLOCATABLE, SAVE :: Deltaold(:) COMPLEX(DP), ALLOCATABLE, SAVE :: Deltaold(:)
LOGICAL :: conv LOGICAL :: conv
CHARACTER (len=256) :: cname CHARACTER (len=256) :: cname
! !
! SP: Need initialization
a2f_ = 0.0_DP
!
IF ( iter .eq. 1 ) THEN IF ( iter .eq. 1 ) THEN
! !
! get the size of required allocated memory for ! get the size of required allocated memory for
@ -285,14 +288,14 @@
! !
USE kinds, ONLY : DP USE kinds, ONLY : DP
USE io_global, ONLY : stdout USE io_global, ONLY : stdout
USE epwcom, ONLY : fsthick, lpade USE epwcom, ONLY : fsthick
USE eliashbergcom, ONLY : nsw, ws, wsi, gap, Agap, Delta, Znorm, & USE eliashbergcom, ONLY : nsw, ws, wsi, gap, Agap, Delta, Znorm, &
ADelta, AZnorm, ADeltai, AZnormi, & ADelta, AZnorm, ADeltai, AZnormi, &
wkfs, dosef, w0g, nkfs, nbndfs, ef0, ekfs wkfs, dosef, w0g, nkfs, nbndfs, ef0, ekfs
USE constants_epw, ONLY : cone, ci USE constants_epw, ONLY : cone, ci
#ifdef __PARA #ifdef __PARA
USE io_global, ONLY : ionode_id USE io_global, ONLY : ionode_id
USE mp_global, ONLY : inter_pool_comm, my_pool_id, npool USE mp_global, ONLY : inter_pool_comm
USE mp_world, ONLY : mpime USE mp_world, ONLY : mpime
USE mp, ONLY : mp_bcast, mp_barrier, mp_sum USE mp, ONLY : mp_bcast, mp_barrier, mp_sum
#endif #endif

46
EPW/src/eliashberg_aniso_iaxis.f90
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@ -15,17 +15,16 @@
! !
USE kinds, ONLY : DP USE kinds, ONLY : DP
USE io_global, ONLY : stdout USE io_global, ONLY : stdout
USE io_files, ONLY : prefix
USE control_flags, ONLY : iverbosity USE control_flags, ONLY : iverbosity
USE epwcom, ONLY : nsiter, nstemp, broyden_beta, broyden_ndim, & USE epwcom, ONLY : nsiter, nstemp, broyden_beta, broyden_ndim, &
limag, lpade, lacon, fsthick, imag_read, wscut limag, lpade, lacon, fsthick, imag_read, wscut
USE eliashbergcom, ONLY : nsw, nsiw, ADelta, ADeltap, ADeltai, ADeltaip, Agap, gap, & USE eliashbergcom, ONLY : nsw, nsiw, ADelta, ADeltap, ADeltai, ADeltaip, &
Delta, Deltai, estemp, nkfs, nbndfs, ekfs, ef0 estemp, nkfs, nbndfs, ekfs, ef0
USE constants_epw, ONLY : kelvin2eV, ci, pi USE constants_epw, ONLY : kelvin2eV, ci, pi
#ifdef __PARA #ifdef __PARA
USE io_global, ONLY : ionode_id USE io_global, ONLY : ionode_id
USE mp_global, ONLY : inter_pool_comm, my_pool_id, npool USE mp_global, ONLY : inter_pool_comm
USE mp, ONLY : mp_bcast, mp_barrier, mp_sum USE mp, ONLY : mp_bcast, mp_barrier
USE mp_world, ONLY : mpime USE mp_world, ONLY : mpime
#endif #endif
! !
@ -251,10 +250,8 @@
! !
USE kinds, ONLY : DP USE kinds, ONLY : DP
USE io_global, ONLY : stdout USE io_global, ONLY : stdout
USE io_files, ONLY : prefix
USE elph2, ONLY : wqf USE elph2, ONLY : wqf
USE epwcom, ONLY : nsiter, nstemp, muc, conv_thr_iaxis, fsthick, nkf1, & USE epwcom, ONLY : nsiter, nstemp, muc, conv_thr_iaxis, fsthick
nkf2, nkf3
USE eliashbergcom, ONLY : nsiw, estemp, gap0, gap, Agap, wsi, AKeri, limag_fly, & USE eliashbergcom, ONLY : nsiw, estemp, gap0, gap, Agap, wsi, AKeri, limag_fly, &
NAZnormi, AZnormi, ADeltai, ADeltaip, NZnormi, Znormi, & NAZnormi, AZnormi, ADeltai, ADeltaip, NZnormi, Znormi, &
Deltai, wsphmax, nkfs, nbndfs, dosef, ef0, ixkqf, ixqfs, & Deltai, wsphmax, nkfs, nbndfs, dosef, ef0, ixkqf, ixqfs, &
@ -262,7 +259,7 @@
USE constants_epw, ONLY : pi USE constants_epw, ONLY : pi
#ifdef __PARA #ifdef __PARA
USE io_global, ONLY : ionode_id USE io_global, ONLY : ionode_id
USE mp_global, ONLY : inter_pool_comm, my_pool_id, npool USE mp_global, ONLY : inter_pool_comm
USE mp_world, ONLY : mpime USE mp_world, ONLY : mpime
USE mp, ONLY : mp_bcast, mp_barrier, mp_sum USE mp, ONLY : mp_bcast, mp_barrier, mp_sum
#endif #endif
@ -479,13 +476,14 @@
!----------------------------------------------------------------------- !-----------------------------------------------------------------------
SUBROUTINE eliashberg_read_aniso_iaxis( itemp ) SUBROUTINE eliashberg_read_aniso_iaxis( itemp )
!----------------------------------------------------------------------- !-----------------------------------------------------------------------
! !!
! This routine reads from file the anisotropic Delta and Znorm on the imaginary-axis !! This routine reads from file the anisotropic Delta and Znorm on the imaginary-axis
! !!
! input !! input
! !!
! itemp - temperature point !! itemp - temperature point
! !!
!----------------------------------------------------------------------
USE kinds, ONLY : DP USE kinds, ONLY : DP
USE io_epw, ONLY : iufilgap USE io_epw, ONLY : iufilgap
USE io_files, ONLY : prefix USE io_files, ONLY : prefix
@ -497,14 +495,26 @@
USE constants_epw, ONLY : kelvin2eV USE constants_epw, ONLY : kelvin2eV
#ifdef __PARA #ifdef __PARA
USE io_global, ONLY : ionode_id USE io_global, ONLY : ionode_id
USE mp_global, ONLY : inter_pool_comm, my_pool_id, npool USE mp_global, ONLY : inter_pool_comm
USE mp_world, ONLY : mpime USE mp_world, ONLY : mpime
USE mp, ONLY : mp_bcast, mp_barrier, mp_sum USE mp, ONLY : mp_bcast, mp_barrier, mp_sum
#endif #endif
! !
IMPLICIT NONE IMPLICIT NONE
! !
INTEGER :: i, iw, itemp, ik, ibnd, imelt, ios INTEGER, INTENT(in) :: itemp
!
! Local variables
INTEGER :: iw
!! Counter on frequency
INTEGER :: ik
!! Counter on k-poin
INTEGER :: ibnd
!! Counter on band
INTEGER :: imelt
!! Required allocation of memory
INTEGER :: ios
!! Status variables when reading a file
REAL(DP) :: temp, eband, omega, weight REAL(DP) :: temp, eband, omega, weight
REAL(DP) :: eps=1.0d-6 REAL(DP) :: eps=1.0d-6
CHARACTER (len=256) :: name1, word CHARACTER (len=256) :: name1, word

2
EPW/src/epw.f90
View File

@ -24,7 +24,7 @@
#ifdef __PARA #ifdef __PARA
USE mp, ONLY : mp_bcast, mp_barrier USE mp, ONLY : mp_bcast, mp_barrier
USE mp_world, ONLY : mpime USE mp_world, ONLY : mpime
USE mp_global, ONLY : my_pool_id, mp_startup, ionode_id, mp_global_end USE mp_global, ONLY : mp_startup, ionode_id, mp_global_end
#endif #endif
USE control_flags, ONLY : gamma_only USE control_flags, ONLY : gamma_only
USE control_epw, ONLY : wannierize USE control_epw, ONLY : wannierize