Skip to content

Add cell volume output #425

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Open
davidbowler wants to merge 1 commit into
base: develop
Choose a base branch
from
Open

Add cell volume output #425

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
8 changes: 6 additions & 2 deletions src/initial_read_module.f90
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -3078,6 +3078,8 @@ end subroutine write_info
!! Moved printing to capture default gamma point behaviour
!! 2023/07/20 12:00 tsuyoshi
!! Implementing 1st version of Padding H and S matrices
!! 2026/02/04 12:10 dave
!! Tweak k-point output
!! SOURCE
!!
subroutine readDiagInfo
Expand Down Expand Up @@ -3504,7 +3506,7 @@ subroutine readDiagInfo
end do
end do
! Write out fractional k-points
if(iprint_init>1.AND.inode==ionode) then
if((iprint_init>2.or.(iprint_init>1.AND.nkp_tmp<20)).AND.inode==ionode) then
write(io_lun,7) nkp_tmp
do i=1,nkp_tmp
write(io_lun,fmt='(8x,i5,3f15.6,f12.3)')&
Expand Down Expand Up @@ -3560,14 +3562,16 @@ subroutine readDiagInfo
deallocate(kk_tmp,wtk_tmp,STAT=stat)
if(stat/=0) &
call cq_abort('FindEvals: couldnt deallocate kpoints', nkp_tmp)
if(iprint_init>1.AND.inode==ionode) then
if((iprint_init>2.or.(iprint_init>1.AND.nkp_tmp<20)).AND.inode==ionode) then
!
write(io_lun,*)
write(io_lun,10) nkp
do i=1,nkp
write (io_lun,fmt='(8x,i5,3f15.6,f12.3)') &
i,kk(1,i),kk(2,i),kk(3,i),wtk(i)
end do
else if(iprint_init>1.AND.inode==ionode) then
write(io_lun,fmt='(8x,i4,a)') nkp, ' symmetry inequivalent Kpoints'
end if

do i = 1, nkp
Expand Down
8 changes: 6 additions & 2 deletions src/io_module.f90
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -180,7 +180,7 @@ module io_module
subroutine read_atomic_positions(filename)

use datatypes
use dimens, only: r_super_x, r_super_y, r_super_z
use dimens, only: r_super_x, r_super_y, r_super_z, volume
use global_module, only: x_atom_cell, y_atom_cell, z_atom_cell, &
ni_in_cell, numprocs, &
flag_fractional_atomic_coords, rcellx, &
Expand Down Expand Up @@ -516,6 +516,7 @@ subroutine read_atomic_positions(filename)
! Check for sensible number of processes
if(ni_in_cell<numprocs) call cq_abort("We must have at least one atom per process: ",ni_in_cell,numprocs)
end if
volume = r_super_x*r_super_y*r_super_z
if((iprint_init>0) .or. (iprint_init==0.AND.ni_in_cell<atom_output_threshold)) &
call print_atomic_positions
call gcopy(ni_in_cell)
Expand All @@ -536,6 +537,7 @@ subroutine read_atomic_positions(filename)
rcellx = r_super_x
rcelly = r_super_y
rcellz = r_super_z
volume = r_super_x*r_super_y*r_super_z
allocate(atom_coord_diff(3,ni_in_cell), STAT=stat)
if (stat.NE.0) call cq_abort('Error allocating atom_coord_diff: ', 3, ni_in_cell)
allocate(id_glob_old(ni_in_cell),id_glob_inv_old(ni_in_cell), STAT=stat)
Expand Down Expand Up @@ -3275,7 +3277,7 @@ end subroutine print_process_info
subroutine print_atomic_positions

use global_module, only: atom_coord, iprint_MD, ni_in_cell, species_glob
use dimens, only: r_super_x, r_super_y, r_super_z, atomicnum
use dimens, only: r_super_x, r_super_y, r_super_z, atomicnum, volume
use GenComms, only: inode, ionode
use units, only: dist_conv, d_units, dist_units, BohrToAng, bohr
use periodic_table, only: pte
Expand All @@ -3289,6 +3291,8 @@ subroutine print_atomic_positions
write(io_lun,fmt='(/4x,"Simulation cell dimensions: ",f10.4,a3," x ",f10.4,a3," x ",f10.4,a3)') &
r_super_x*dist_conv, d_units(dist_units), r_super_y*dist_conv, d_units(dist_units), &
r_super_z*dist_conv, d_units(dist_units)
write(io_lun,fmt='(/4x,"Simulation cell volume: ",f10.4,a3,a3)') &
volume*dist_conv*dist_conv*dist_conv, d_units(dist_units),'**3'
if(flag_coords_xyz) then
write(io_lun,fmt='(6x," X Y Z")')
if(dist_units==bohr) then
Expand Down