fixing non-MPI build issues with EPW

This commit is contained in:
Sabyasachi Tiwari 2024-09-18 00:29:55 +00:00 committed by Ye Luo
parent 661774209f
commit ad3e4b6712
4 changed files with 19 additions and 2 deletions

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@ -1673,6 +1673,8 @@
!
CHARACTER(LEN = 256) :: filint
!! Name of the file to write/read
LOGICAL :: exst
!! If the file exist
INTEGER :: iq
!! Counter on q-point
INTEGER :: ir

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@ -850,8 +850,14 @@
!! Dummy counter for k-points
INTEGER :: ibtmp
!! Dummy counter for bands
INTEGER :: direct_io_factor
!! Direct IO
INTEGER(KIND = i4b) :: dum_int
!! Dummy integer
INTEGER(KIND = 8) :: nind
!! Number of local elements per cores.
INTEGER(KIND = 8) :: unf_recl
!! double precision to prevent integer overflow
INTEGER(KIND = i4b), ALLOCATABLE :: sparse_q(:)
!! Index mapping for q-points
INTEGER(KIND = i4b), ALLOCATABLE :: sparse_k(:)

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@ -42,7 +42,8 @@
twopi, ci, eps6, eps16
USE io_files, ONLY : prefix, tmp_dir
USE io_global, ONLY : stdout
USE io_var, ONLY : iuntaucb, iunepmatwp2, iunrestart, iuntau
USE io_var, ONLY : iuntaucb, iunepmatwp, iunepmatwp2, iunrestart, &
iuntau
USE global_var, ONLY : ifc, do_cutoff_2D_epw, chw, chw_ks, adapt_smearing, &
wf, etf, etf_ks, xqf, xkf, wkf, nqtotf, nkqf, epf17,&
nkf, nqf, ibndmin, ibndmax, lambda_all, vmef, &
@ -206,6 +207,12 @@
!! To restart opening files
INTEGER :: lrepmatw5_restart(npool)
!! To restart opening files
INTEGER :: lrepmatw
!! record length while reading file
INTEGER*8 :: unf_recl
!! Record length
INTEGER :: direct_io_factor
!! Type of IOlength
INTEGER, PARAMETER :: nrwsx = 200
!! Maximum number of real-space Wigner-Seitz
#if defined(__MPI)
@ -231,6 +238,8 @@
!! Real-space wigner-Seitz vectors
REAL(KIND = DP) :: atws(3, 3)
!! Maximum vector: at*nq
REAL(KIND = DP) :: dummy(3)
!! Dummy variable
REAL(KIND = DP) :: etemp
!! Temperature in Ry (this includes division by kb)
REAL(KIND = DP) :: etemp_fca

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@ -1879,7 +1879,7 @@
USE input, ONLY : etf_mem, use_ws, lopt_w2b, epw_memdist
USE global_var, ONLY : epmatwp
USE ep_constants, ONLY : twopi, ci, czero, cone
USE io_var, ONLY : iunepmatwp2
USE io_var, ONLY : iunepmatwp, iunepmatwp2
USE mp, ONLY : mp_sum, mp_bcast
USE mp_world, ONLY : world_comm, mpime
USE io_global, ONLY : ionode_id