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Bugfix in writing cube files #391

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Merged
tsuyoshi38 merged 1 commit into from
Jan 8, 2025
Merged

Bugfix in writing cube files #391

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9 changes: 5 additions & 4 deletions tools/PostProcessing/read_module.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -349,6 +349,7 @@ end subroutine read_input
subroutine read_block_input

use datatypes
use numbers, ONLY: very_small
use local, ONLY: nblockx, nblocky, nblockz, block_store, nprocs, block_size_x, block_size_y, block_size_z, &
grid_x, grid_y, grid_z, nptsx, nptsy, nptsz, stm_z_min, stm_z_max, stm_x_min, stm_x_max, &
stm_y_min, stm_y_max, nxmin, nymin, nzmin, gpv
Expand Down Expand Up @@ -380,13 +381,13 @@ subroutine read_block_input
! Cell volume
volume = BohrToAng*BohrToAng*BohrToAng*r_super_x*r_super_y*r_super_z
! Number of points in the area that the user has specified
nptsx = floor(BohrToAng*(stm_x_max - stm_x_min)/grid_x)
nptsy = floor(BohrToAng*(stm_y_max - stm_y_min)/grid_y)
nptsz = floor(BohrToAng*(stm_z_max - stm_z_min)/grid_z)
nptsx = floor(BohrToAng*(stm_x_max - stm_x_min)/grid_x+very_small)
nptsy = floor(BohrToAng*(stm_y_max - stm_y_min)/grid_y+very_small)
nptsz = floor(BohrToAng*(stm_z_max - stm_z_min)/grid_z+very_small)
write(*,fmt='(4x,"Points in user-specified area: ",3i5)') nptsx,nptsy,nptsz
gpv = volume/real(nptsx*nptsy*nptsz,double)
! Work out starting grid points in user area
nxmin = floor(BohrToAng*stm_x_min/grid_x)
nxmin = floor(BohrToAng*stm_x_min/grid_x) ! + very_small? (2025.Jan.8 TM)
if(stm_x_min - grid_x*real(nxmin,double)>1e-3) nxmin = nxmin + 1
nymin = floor(BohrToAng*stm_y_min/grid_y)
if(stm_y_min - grid_y*real(nymin,double)>1e-3) nymin = nymin + 1
Expand Down