mirror of https://gitlab.com/QEF/q-e.git
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:
parent
3d33ec4a5c
commit
c0fddb2696
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@ -32,7 +32,6 @@
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USE constants_epw, ONLY : ryd2mev, ryd2ev, kelvin2eV, two, zero
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#ifdef __PARA
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USE mp, ONLY : mp_barrier, mp_sum
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USE mp_global, ONLY : my_pool_id, npool
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USE mp_world, ONLY : mpime, world_comm
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USE io_global, ONLY : ionode_id
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#endif
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@ -23,7 +23,7 @@
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USE eliashbergcom, ONLY : nkfs, ixkf, equivk, xkfs, wkfs, ekfs, nbndfs, memlt_pool
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#ifdef __PARA
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USE io_global, ONLY : ionode_id
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USE mp_global, ONLY : inter_pool_comm, my_pool_id, npool
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USE mp_global, ONLY : inter_pool_comm, npool
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USE mp, ONLY : mp_bcast, mp_barrier, mp_sum
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USE mp_world, ONLY : mpime
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#endif
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@ -203,7 +203,7 @@
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USE symm_base, ONLY : nrot
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#ifdef __PARA
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USE io_global, ONLY : ionode_id
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USE mp_global, ONLY : inter_pool_comm, my_pool_id, npool
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USE mp_global, ONLY : inter_pool_comm
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USE mp, ONLY : mp_bcast, mp_barrier, mp_sum
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USE mp_world, ONLY : mpime
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#endif
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@ -446,9 +446,7 @@
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USE kinds, ONLY : DP
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USE epwcom, ONLY : nkf1, nkf2, nkf3
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#ifdef __PARA
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USE mp_global, ONLY : inter_pool_comm, my_pool_id, npool
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USE mp, ONLY : mp_bcast, mp_barrier
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USE mp_world, ONLY : mpime
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#endif
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!
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IMPLICIT NONE
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@ -9,33 +9,44 @@
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!-----------------------------------------------------------------------
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SUBROUTINE createkmap ( xq )
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!-----------------------------------------------------------------------
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!
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! This subroutine is called from elphon_shuffle_wrap for each
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! nq1*nq2*nq3 phonon on the coarse mesh.
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!
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!
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!!
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!! This subroutine is called from elphon_shuffle_wrap for each
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!! nq1*nq2*nq3 phonon on the coarse mesh.
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!!
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!!
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USE kinds, ONLY : DP
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USE cell_base, ONLY : at, bg
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USE klist, ONLY : nkstot, xk
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USE start_k, ONLY : nk1, nk2, nk3
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USE epwcom, ONLY : xk_cryst
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USE io_global, ONLY : stdout
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USE io_files, ONLY : prefix
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USE klist_epw, ONLY : kmap
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USE kfold, ONLY : g0vec_all, ng0vec, shift, g0vec_all_r
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! SP: iverbosity cannot be tested here. Generates Tb of data ...
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! USE control_flags, ONLY : iverbosity
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#ifdef __PARA
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USE mp_global, ONLY : inter_pool_comm,my_pool_id
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USE mp_global, ONLY : inter_pool_comm
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USE mp, ONLY : mp_barrier
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USE mp_world, ONLY : mpime
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#endif
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USE elph2, ONLY : xkq
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implicit none
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!
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real(kind=DP) :: eps, xq (3), xk_q(3)
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REAL(kind=DP), INTENT(in) :: xq (3)
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!! Q-point
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!
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integer :: ik, jk, j
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! Local variables
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INTEGER :: ik
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!! K-point index
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INTEGER :: jk
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!! other k-point index
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INTEGER :: i
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!! Index of the k+q in the k-grid
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INTEGER :: j
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!! Index of the k+q in the k-grid
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INTEGER :: k
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!! Index of the k+q in the k-grid
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real(kind=DP) :: eps, xk_q(3)
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!
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! obsolete:
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!
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@ -60,7 +71,7 @@
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!
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!
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real(kind=DP) :: xx, yy, zz, xx_n, yy_n, zz_n, xx_c, yy_c, zz_c
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integer :: i, k, n, g0vec(3), ig0, iukmap, ig1, ig2, ig3
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integer :: n, g0vec(3), ig0, iukmap, ig1, ig2, ig3
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logical :: in_the_list, found
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!
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IF (.not. ALLOCATED(xkq) ) ALLOCATE(xkq (3, nkstot) )
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@ -299,15 +310,22 @@
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USE klist_epw, ONLY : kmap
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USE start_k, ONLY : nk1, nk2, nk3
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USE epwcom, ONLY : xk_cryst
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USE io_global, ONLY : stdout
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! SP: iverbosity cannot be tested. Generate too much data
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! USE control_flags, ONLY : iverbosity
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USE elph2, ONLY : xkq
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implicit none
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!
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real(kind=DP) :: eps, xxq (3), xx, yy, zz, xx_c, yy_c, zz_c
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integer :: n, ik, jk
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! integer :: i,j,k
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REAL(kind=DP), INTENT(in) :: xxq (3)
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!! The current q-point
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!
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! Local variables
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INTEGER :: ik
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!! K-point index
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INTEGER :: jk
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!! Another k-point index
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INTEGER :: n
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!! Mapping index
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real(kind=DP) :: eps, xx, yy, zz, xx_c, yy_c, zz_c
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logical :: in_the_list, found
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!
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! the first proc keeps a copy of all kpoints !
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@ -420,10 +438,10 @@
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!-------------------------------------------------------------------------
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SUBROUTINE createkmap_pw2(xk_all,nkstot,xq0)
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!-------------------------------------------------------------------------
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!
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! Creates the first instances of [prefix].kmap and [prefix].kgmap. Previously
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! this was done in PW2 (or set_kplusq, refold, etc. even earlier).
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!
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!!
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!! Creates the first instances of [prefix].kmap and [prefix].kgmap. Previously
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!! this was done in PW2 (or set_kplusq, refold, etc. even earlier).
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!!
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!-------------------------------------------------------------------------
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USE kinds, ONLY : DP
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USE pwcom, ONLY : at,bg
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@ -444,7 +462,7 @@ USE kfold
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USE f90_unix_io, ONLY : flush
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#endif
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#ifdef __PARA
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USE mp_global, ONLY : inter_pool_comm, my_pool_id
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USE mp_global, ONLY : inter_pool_comm
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USE mp, ONLY : mp_barrier
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USE mp_world, ONLY : mpime
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#endif
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@ -452,10 +470,14 @@ USE kfold
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IMPLICIT NONE
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INTEGER, INTENT(IN) :: nkstot
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!! Total number of k-points
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REAL(kind=DP), INTENT(IN) :: xq0(3)
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!! K-point coordinate
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REAL(kind=DP), INTENT(IN), DIMENSION(3,nkstot) :: xk_all
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real(kind=DP) :: xkq_all(3,nkstot)
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!! All the k-points coordinate among all pools
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!
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! Local variables
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REAL(kind=DP) :: xq0(3)
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real(kind=DP) :: xkq_all(3,nkstot)
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INTEGER:: ik, jk, j
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REAL(KIND=DP) :: xx, yy, zz, xx_n, yy_n, zz_n, xx_c, yy_c, zz_c, eps
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INTEGER :: i,k,n,g0vec(3),ig0,iukmap,iukgmap,ig_1,ig_2,ig_3, s
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@ -520,7 +542,7 @@ END DO
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! ONLY the even points are from the result of a k+q operation
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DO ik=1,nkstot
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!
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IF (ik.eq.1) THEN
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IF (ik == 1) THEN
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WRITE(6,'(5x,"Progress kmap: ")',advance='no')
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indold = 0
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ENDIF
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!
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! And the local variables
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!
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integer :: nt, na, nb, ig, nta, ntb, ir, ih, jh, ijh, ipol, jpol, is, nspin0
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INTEGER :: nt, na, nb, ig, nta, ntb, ir, ih, jh, ijh, ipol, jpol, is, nspin0
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!
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real(DP), ALLOCATABLE :: qmod (:), qmodg (:), qpg (:,:), &
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real(kind=DP), ALLOCATABLE :: qmod (:), qmodg (:), qpg (:,:), &
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ylmkq (:,:), ylmk0 (:,:)
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! the modulus of q+G
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! the modulus of G
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! the q+G vectors
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! the spherical harmonics
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complex(DP) :: fact, fact1, ZDOTC
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complex(DP), ALLOCATABLE :: aux1 (:), aux2 (:),&
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COMPLEX(kind=DP) :: fact, fact1, ZDOTC
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COMPLEX(kind=DP), ALLOCATABLE :: aux1 (:), aux2 (:),&
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aux3 (:), aux5 (:), veff (:,:), sk(:)
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! work space
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complex(DP), ALLOCATABLE, TARGET :: qgm(:)
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complex(kind=DP), ALLOCATABLE, TARGET :: qgm(:)
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! the augmentation function at G
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complex(DP), POINTER :: qgmq (:)
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complex(kind=DP), POINTER :: qgmq (:)
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! the augmentation function at q+G
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character (len=256) :: tempfile
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#ifdef __PARA
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DO is = 1, nspin
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IF (nspin.ne.4.or.is==1) THEN
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DO ir = 1, dfftp%nnr
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veff (ir, is) = CMPLX (vltot (ir) + v%of_r (ir, is), 0.d0)
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veff (ir, is) = CMPLX (vltot (ir) + v%of_r (ir, is), 0.d0, kind=DP)
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ENDDO
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ELSE
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DO ir = 1, dfftp%nnr
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veff (ir, is) = CMPLX (v%of_r (ir, is), 0.d0)
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veff (ir, is) = CMPLX (v%of_r (ir, is), 0.d0, kind=DP)
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ENDDO
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ENDIF
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CALL fwfft ('Dense', veff(:,is), dfftp)
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!
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! We compute here two of the three integrals needed in the phonon
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!
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fact1 = CMPLX (0.d0, - tpiba * omega)
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fact1 = CMPLX (0.d0, - tpiba * omega, kind=DP)
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!
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tempfile = trim(tmp_dir) // trim(prefix) // '.recover'
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#ifdef __PARA
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!----------------------------------------------------------------------
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subroutine dvqpsi_us_only3 (ik, uact,xxk)
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!----------------------------------------------------------------------
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!
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! This routine calculates dV_bare/dtau * psi for one perturbation
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! with a given q. The displacements are described by a vector uact.
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! The result is stored in dvpsi. The routine is called for each k point
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! and for each pattern u. It computes simultaneously all the bands.
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! This routine implements Eq. B29 of PRB 64, 235118 (2001).
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! Only the contribution of the nonlocal potential is calculated here.
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!
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!
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!!
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!! This routine calculates dV_bare/dtau * psi for one perturbation
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!! with a given q. The displacements are described by a vector uact.
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!! The result is stored in dvpsi. The routine is called for each k point
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!! and for each pattern u. It computes simultaneously all the bands.
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!! This routine implements Eq. B29 of PRB 64, 235118 (2001).
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!! Only the contribution of the nonlocal potential is calculated here.
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!!
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!-----------------------------------------------------------------------
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USE kinds, ONLY : DP
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USE cell_base, ONLY : tpiba
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USE gvect, ONLY : g
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@ -39,37 +39,51 @@
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implicit none
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!
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! The dummy variables
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!
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integer :: ik
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! input: the k point
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real(kind=DP) :: xxk(3)
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! input: the k point (cartesian coordinates)
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complex(DP) :: uact (3 * nat)
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! input: the pattern of displacements
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INTEGER, INTENT(in) :: ik
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!! Input: the k point
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REAL(kind=DP), INTENT(in) :: xxk(3)
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!! input: the k point (cartesian coordinates)
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COMPLEX(kind=DP), INTENT(in) :: uact (3 * nat)
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!! input: the pattern of displacements
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!
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! And the local variables
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!
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INTEGER :: na
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!! Counter on atoms
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INTEGER :: nb
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!! Counter on atoms
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INTEGER :: mu
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!! Counter on modes
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INTEGER :: nu
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!! Counter on modes
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INTEGER :: ig
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!! Counter on G vectors
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INTEGER :: igg
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!! Auxiliary counter on G vectors
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INTEGER :: nt
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!! Counter on atomic types
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INTEGER :: ibnd
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!! Counter on bands
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INTEGER :: ijkb0
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!! Auxiliary variable for counting
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INTEGER :: ikb
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!! Counter on becp functions
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INTEGER :: jkb
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!! Counter on becp functions
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INTEGER :: ipol
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!! Counter on polarizations
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INTEGER :: ih
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!! Counter on nh
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INTEGER :: jh
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!! Counter on nh
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INTEGER :: is
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!! Counter on polarization
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INTEGER :: js
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!! Counter on polarization
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INTEGER :: ijs
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!! Counter on combined is and js polarization
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integer :: na, nb, mu, nu, ig, igg, nt, ibnd, ijkb0, &
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ikb, jkb, ih, jh, ipol, is, js, ijs
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! counter on atoms
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! counter on modes
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! the point k
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! the point k+q
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! counter on G vectors
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! auxiliary counter on G vectors
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! counter on atomic types
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! counter on bands
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! auxiliary variable for counting
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! counter on becp functions
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! counter on becp functions
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! counter on n index
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! counter on m index
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! counter on polarizations
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real(DP), parameter :: eps = 1.d-12
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REAL(kind=DP), parameter :: eps = 1.d-12
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complex(DP), allocatable :: ps1 (:,:), ps2 (:,:,:), aux (:), deff_nc(:,:,:,:)
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real(DP), allocatable :: deff(:,:,:)
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@ -15,12 +15,6 @@
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USE io_global, ONLY : stdout
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USE epwcom, ONLY : liso, fila2f, gap_edge, lreal, limag, laniso
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USE eliashbergcom, ONLY : gap0
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#ifdef __PARA
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USE io_global, ONLY : ionode_id
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USE mp_global, ONLY : inter_pool_comm, my_pool_id
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USE mp_world, ONLY : mpime
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USE mp, ONLY : mp_bcast, mp_barrier, mp_sum
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#endif
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!
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IMPLICIT NONE
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!
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@ -30,14 +30,14 @@
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USE phcom, ONLY : nmodes
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USE elph2, ONLY : wqf, wf
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USE epwcom, ONLY : nqstep, degaussq, nsiter, conv_thr_racon, fsthick, &
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lacon, lpade, eps_acustic
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lpade, eps_acustic
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USE eliashbergcom, ONLY : nsw, estemp, dwsph, ws, wsph, gap, Agap, Gp, Gm, ADsumi, AZsumi, &
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Delta, Znorm, ADelta, ADeltap, AZnorm, AZnormp, g2, lacon_fly, &
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a2fij, wkfs, dosef, ixkqf, ixqfs, nqfs, w0g, nkfs, nbndfs, ef0, ekfs
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USE constants_epw, ONLY : pi, ci
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#ifdef __PARA
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USE io_global, ONLY : ionode_id
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USE mp_global, ONLY : inter_pool_comm, my_pool_id, npool
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USE mp_global, ONLY : inter_pool_comm
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USE mp_world, ONLY : mpime
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USE mp, ONLY : mp_bcast, mp_barrier, mp_sum
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#endif
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@ -46,13 +46,16 @@
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!
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INTEGER :: i, iw, iwp, iwph, itemp, iter, ik, iq, iq0, ibnd, jbnd, imode, &
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lower_bnd, upper_bnd, imelt
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REAL(DP) :: rgammap, rgammam, absdelta, reldelta, errdelta, weight, a2f_
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REAL(DP), EXTERNAL :: w0gauss
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COMPLEX(DP) :: esqrt, root
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REAL(kind=DP) :: rgammap, rgammam, absdelta, reldelta, errdelta, weight, a2f_
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REAL(kind=DP), EXTERNAL :: w0gauss
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COMPLEX(kind=DP) :: esqrt, root
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COMPLEX(DP), ALLOCATABLE, SAVE :: Deltaold(:)
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LOGICAL :: conv
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CHARACTER (len=256) :: cname
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!
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! SP: Need initialization
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a2f_ = 0.0_DP
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!
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IF ( iter .eq. 1 ) THEN
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!
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! get the size of required allocated memory for
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|
@ -285,14 +288,14 @@
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!
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USE kinds, ONLY : DP
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USE io_global, ONLY : stdout
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USE epwcom, ONLY : fsthick, lpade
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USE epwcom, ONLY : fsthick
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USE eliashbergcom, ONLY : nsw, ws, wsi, gap, Agap, Delta, Znorm, &
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ADelta, AZnorm, ADeltai, AZnormi, &
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wkfs, dosef, w0g, nkfs, nbndfs, ef0, ekfs
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USE constants_epw, ONLY : cone, ci
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#ifdef __PARA
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USE io_global, ONLY : ionode_id
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USE mp_global, ONLY : inter_pool_comm, my_pool_id, npool
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USE mp_global, ONLY : inter_pool_comm
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USE mp_world, ONLY : mpime
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USE mp, ONLY : mp_bcast, mp_barrier, mp_sum
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#endif
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|
|
|
@ -15,17 +15,16 @@
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!
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USE kinds, ONLY : DP
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USE io_global, ONLY : stdout
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USE io_files, ONLY : prefix
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USE control_flags, ONLY : iverbosity
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USE epwcom, ONLY : nsiter, nstemp, broyden_beta, broyden_ndim, &
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limag, lpade, lacon, fsthick, imag_read, wscut
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USE eliashbergcom, ONLY : nsw, nsiw, ADelta, ADeltap, ADeltai, ADeltaip, Agap, gap, &
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Delta, Deltai, estemp, nkfs, nbndfs, ekfs, ef0
|
||||
USE eliashbergcom, ONLY : nsw, nsiw, ADelta, ADeltap, ADeltai, ADeltaip, &
|
||||
estemp, nkfs, nbndfs, ekfs, ef0
|
||||
USE constants_epw, ONLY : kelvin2eV, ci, pi
|
||||
#ifdef __PARA
|
||||
USE io_global, ONLY : ionode_id
|
||||
USE mp_global, ONLY : inter_pool_comm, my_pool_id, npool
|
||||
USE mp, ONLY : mp_bcast, mp_barrier, mp_sum
|
||||
USE mp_global, ONLY : inter_pool_comm
|
||||
USE mp, ONLY : mp_bcast, mp_barrier
|
||||
USE mp_world, ONLY : mpime
|
||||
#endif
|
||||
!
|
||||
|
@ -251,10 +250,8 @@
|
|||
!
|
||||
USE kinds, ONLY : DP
|
||||
USE io_global, ONLY : stdout
|
||||
USE io_files, ONLY : prefix
|
||||
USE elph2, ONLY : wqf
|
||||
USE epwcom, ONLY : nsiter, nstemp, muc, conv_thr_iaxis, fsthick, nkf1, &
|
||||
nkf2, nkf3
|
||||
USE epwcom, ONLY : nsiter, nstemp, muc, conv_thr_iaxis, fsthick
|
||||
USE eliashbergcom, ONLY : nsiw, estemp, gap0, gap, Agap, wsi, AKeri, limag_fly, &
|
||||
NAZnormi, AZnormi, ADeltai, ADeltaip, NZnormi, Znormi, &
|
||||
Deltai, wsphmax, nkfs, nbndfs, dosef, ef0, ixkqf, ixqfs, &
|
||||
|
@ -262,7 +259,7 @@
|
|||
USE constants_epw, ONLY : pi
|
||||
#ifdef __PARA
|
||||
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, ONLY : mp_bcast, mp_barrier, mp_sum
|
||||
#endif
|
||||
|
@ -479,13 +476,14 @@
|
|||
!-----------------------------------------------------------------------
|
||||
SUBROUTINE eliashberg_read_aniso_iaxis( itemp )
|
||||
!-----------------------------------------------------------------------
|
||||
!
|
||||
! This routine reads from file the anisotropic Delta and Znorm on the imaginary-axis
|
||||
!
|
||||
! input
|
||||
!
|
||||
! itemp - temperature point
|
||||
!
|
||||
!!
|
||||
!! This routine reads from file the anisotropic Delta and Znorm on the imaginary-axis
|
||||
!!
|
||||
!! input
|
||||
!!
|
||||
!! itemp - temperature point
|
||||
!!
|
||||
!----------------------------------------------------------------------
|
||||
USE kinds, ONLY : DP
|
||||
USE io_epw, ONLY : iufilgap
|
||||
USE io_files, ONLY : prefix
|
||||
|
@ -497,14 +495,26 @@
|
|||
USE constants_epw, ONLY : kelvin2eV
|
||||
#ifdef __PARA
|
||||
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, ONLY : mp_bcast, mp_barrier, mp_sum
|
||||
#endif
|
||||
!
|
||||
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) :: eps=1.0d-6
|
||||
CHARACTER (len=256) :: name1, word
|
||||
|
|
|
@ -24,7 +24,7 @@
|
|||
#ifdef __PARA
|
||||
USE mp, ONLY : mp_bcast, mp_barrier
|
||||
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
|
||||
USE control_flags, ONLY : gamma_only
|
||||
USE control_epw, ONLY : wannierize
|
||||
|
|
Loading…
Reference in New Issue