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Global variables in kfold moved into elph2

This commit is contained in:
Hyungjun Lee 2020-04-30 01:14:52 -05:00
parent ec328620ab
commit db7272d118
6 changed files with 20 additions and 23 deletions
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8
EPW/src/elph2.f90
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@ -50,7 +50,8 @@
ngxxf, &! Maximum number of G-vectors over all pools for k+q folding
ig_s, &! First G index within each core in case of G parallelization
ig_e, &! Last G index within each core in case of G parallelization
num_wannier_plot ! Number of Wannier functions to plot
num_wannier_plot, &! Number of Wannier functions to plot
ng0vec ! number of inequivalent such translations (125)
INTEGER, ALLOCATABLE :: &!
igk(:), &! Index for k+G vector
igkq(:), &! Index for k+q+G vector
@ -58,6 +59,8 @@
ngk_all(:), &! Global number of plane wave for each global k-point
map_rebal(:), &! Map between the k-point and their load rebalanced one
map_rebal_inv(:), &! Map between the k-point and their load rebalanced one
shift(:), &! for every k+q, index of the G0 which folds k+q into k+q+G0 of the first BZ
gmap(:), &! the map G -> G-G_0 in the large (density) G vectors set, for every G_0
ixkqf_tr(:), &! Mapping matrix from k+q (where q is full BZ) to IBZ
s_bztoibz_full(:), &! Rotation that brink that k-point from BZ to IBZ
mapg(:,:,:), &! Map between FFT grid and G-vector index
@ -66,7 +69,8 @@
efnew, &! Fermi level on the fine grid. Added globaly for efficiency reason
deltaq, &! Displacement of fine-mesh k-points for velocity corrections
threshold, &! Threshold below which the transition probabilities are not written to file in transport.
area ! Area of the 2D unit cell.
area, &! Area of the 2D unit cell.
g0vec_all_r(3, 125) ! G-vectors needed to fold the k+q grid into the k grid, cartesian coord.
REAL(KIND = DP), ALLOCATABLE ::&
a_all(:, :), &! electronic spectral function du to electron-phonon interaction
a_all_ph(:, :), &! phononic spectral function du to electron-phonon interaction

5
EPW/src/elphel2_shuffle.f90
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@ -84,13 +84,14 @@
USE lrus, ONLY : becp1
USE becmod, ONLY : calbec
USE elph2, ONLY : el_ph_mat, igk_k_all, xkq, etq, ngk_all, lower_band, &
upper_band, ibndstart, ibndend, nbndep, ngxx, ngxxf
upper_band, ibndstart, ibndend, nbndep, ngxx, ngxxf, &
ng0vec, shift, gmap, g0vec_all_r
USE fft_base, ONLY : dffts
USE constants_epw, ONLY : czero, cone, ci, zero, eps8
USE control_flags, ONLY : iverbosity
USE klist, ONLY : nkstot
USE division, ONLY : kpointdivision, fkbounds, fkbounds_bnd
USE kfold, ONLY : ktokpmq, ng0vec, g0vec_all_r, gmap, shift
USE kfold, ONLY : ktokpmq
USE low_lvl, ONLY : fractrasl, rotate_cart, s_crystocart
USE io_epw, ONLY : readwfc, readkmap
USE noncollin_module, ONLY : noncolin, npol, nspin_mag

9
EPW/src/elphon_shuffle_wrap.f90
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@ -48,9 +48,10 @@
USE epwcom, ONLY : epbread, epbwrite, epwread, lifc, etf_mem, vme, &
nbndsub, iswitch, kmaps, eig_read, dvscf_dir, &
nkc1, nkc2, nkc3, nqc1, nqc2, nqc3, lpolar, system_2d
USE elph2, ONLY : epmatq, dynq, et_ks, xkq, ifc, umat, umat_all, veff, &
zstar, epsi, cu, cuq, lwin, lwinq, bmat, nbndep, ngxx, &
exband, wscache, area, ngxxf
USE elph2, ONLY : epmatq, dynq, et_ks, xkq, ifc, umat, umat_all, veff,&
zstar, epsi, cu, cuq, lwin, lwinq, bmat, nbndep, &
ngxx, exband, wscache, area, ngxxf, ng0vec, shift, &
gmap, g0vec_all_r
USE klist_epw, ONLY : et_loc, et_all
USE constants_epw, ONLY : ryd2ev, zero, two, czero, eps6, eps8
USE fft_base, ONLY : dfftp
@ -64,7 +65,7 @@
USE lrus, ONLY : becp1
USE becmod, ONLY : becp, deallocate_bec_type
USE phus, ONLY : int1, int1_nc, int2, int2_so, alphap
USE kfold, ONLY : shift, createkmap_pw2, createkmap, gmap, ng0vec, g0vec_all_r
USE kfold, ONLY : createkmap_pw2, createkmap
USE low_lvl, ONLY : set_ndnmbr, eqvect_strict, read_disp_pattern, &
copy_sym_epw
USE io_epw, ONLY : read_ifc, readdvscf, readgmap

9
EPW/src/io_epw.f90
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@ -1952,10 +1952,9 @@
USE kinds, ONLY : DP
USE mp_global,ONLY : world_comm
USE mp, ONLY : mp_bcast, mp_max
use io_global,ONLY : meta_ionode, meta_ionode_id
use io_var, ONLY : iukgmap
use elph2, ONLY : ngxxf, ngxx
use kfold, ONLY : ng0vec, g0vec_all_r, gmap, shift
USE io_global,ONLY : meta_ionode, meta_ionode_id
USE io_var, ONLY : iukgmap
USE elph2, ONLY : ngxxf, ngxx, ng0vec, shift, gmap, g0vec_all_r
USE io_files, ONLY : prefix
!
IMPLICIT NONE
@ -2043,7 +2042,7 @@
USE io_global,ONLY : meta_ionode, meta_ionode_id
USE io_var, ONLY : iukmap
USE io_files, ONLY : prefix
USE kfold, ONLY : shift
USE elph2, ONLY : shift
!
IMPLICIT NONE
!

11
EPW/src/kfold.f90
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@ -14,19 +14,12 @@
!!
!
USE kinds, ONLY : DP
USE elph2, ONLY : ng0vec, shift, gmap, g0vec_all_r
!
SAVE
IMPLICIT NONE
!
INTEGER :: g0vec_all(3, 125)
!! G-vectors needed to fold the k+q grid into the k grid
INTEGER :: ng0vec
!! number of inequivalent such translations (125)
INTEGER, ALLOCATABLE :: shift(:)
!! for every k+q, index of the G_0-vector needed to fold k+q into k+q+G0
INTEGER, ALLOCATABLE :: gmap(:)
!! the map G --> G-G_0 in the large (density) set, for every G_0 (125 at most)
REAL(KIND = DP) :: g0vec_all_r(3, 125)
!! G-vectors needed to fold the k+q grid into the k grid, cartesian coord.
!
CONTAINS
!

1
EPW/src/make.depend
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@ -436,7 +436,6 @@ io_epw.o : constants_epw.o
io_epw.o : elph2.o
io_epw.o : epwcom.o
io_epw.o : io_var.o
io_epw.o : kfold.o
io_epw.o : low_lvl.o
io_selfen.o : ../../Modules/io_files.o
io_selfen.o : ../../Modules/io_global.o