scnc
/
conquest
mirror of https://github.com/OrderN/CONQUEST-release.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

EXX Poisson solver info is now written in STDOUT

This commit is contained in:
Lionel 2023-09-16 14:28:28 +02:00
parent a4560feaa3
commit f606ad4d11
1 changed files with 33 additions and 33 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

66
src/exx_module.f90
View File

@ -41,7 +41,7 @@ module exx_module
use timer_module, only: start_backtrace, stop_backtrace, cq_timer
!**<lat>** ISF Poisson solver Will be available in the forthcoming version
!use Poisson_Solver, only: PSolver, createKernel, gequad
use global_module, only: io_lun
use exx_types, only: reckernel_3d, fftwrho3d, exx_debug
use exx_io
@ -524,24 +524,24 @@ contains
end if
!
if ( inode == ionode .and. exx_debug ) then
write(unit,2) ('Entering in the Hartree-Fock module')
write(unit,41) eri_scheme
write(unit,42) phil_scheme
write(unit,43) alloc_scheme
!write(unit,48) mem_scheme
write(unit,44) exx_screen, scr_scheme, screen, screen*BohrToAng
write(io_lun,2) ('Entering in the Hartree-Fock module')
write(io_lun,41) eri_scheme
write(io_lun,42) phil_scheme
write(io_lun,43) alloc_scheme
!write(io_lun,48) mem_scheme
write(io_lun,44) exx_screen, scr_scheme, screen, screen*BohrToAng
write(unit,46) exx_overlap
write(unit,47) pao_scheme
write(unit,20)
write(unit,21) r_max, r_max*BohrToAng
write(unit,22) r_int, r_int*BohrToAng
write(unit,23) grid_spacing, grid_spacing*BohrToAng
write(unit,24) ngrid
write(unit,25)
write(unit,26) edge, edge*BohrToAng
write(unit,27) volume, volume*BohrToAng**3
write(unit,28) ngrid**3
write(io_lun,46) exx_overlap
write(io_lun,47) pao_scheme
write(io_lun,20)
write(io_lun,21) r_max, r_max*BohrToAng
write(io_lun,22) r_int, r_int*BohrToAng
write(io_lun,23) grid_spacing, grid_spacing*BohrToAng
write(io_lun,24) ngrid
write(io_lun,25)
write(io_lun,26) edge, edge*BohrToAng
write(io_lun,27) volume, volume*BohrToAng**3
write(io_lun,28) ngrid**3
end if
@ -552,16 +552,16 @@ contains
case('default')
scheme = trim(scheme)//trim(exx_pscheme_default)
if ( inode == ionode ) then
write(unit,30) solver, scheme
write(unit,31) ('G=0 component neglected... warning: inaccurate !')
write(io_lun,30) solver, scheme
write(io_lun,31) ('G=0 component neglected... warning: inaccurate !')
end if
case('ewald')
if (ewald_alpha < very_small) then
ewald_alpha = real(3.0,double)
end if
if ( inode == ionode ) then
write(unit,30) solver, scheme
write(unit,32) ewald_alpha
write(io_lun,30) solver, scheme
write(io_lun,32) ewald_alpha
end if
case('pulay')
@ -576,35 +576,35 @@ contains
end if
pulay_radius = pulay_factor*pulay_radius
if ( inode == ionode ) then
write(unit,30) solver, scheme
write(unit,33) pulay_factor
write(unit,34) pulay_radius
write(io_lun,30) solver, scheme
write(io_lun,33) pulay_factor
write(io_lun,34) pulay_radius
end if
case('yukawa')
if (p_omega < very_small) then
p_omega = magic_number
p_omega = -log(threshold*r_int)/r_int
end if
write(unit,30) solver, scheme
write(unit,35) p_omega
write(io_lun,30) solver, scheme
write(io_lun,35) p_omega
case('gauss')
if ( inode == ionode ) then
write(unit,30) solver, scheme
write(io_lun,30) solver, scheme
end if
case default
scheme = trim(exx_pscheme_default)
if ( inode == ionode ) then
write(unit,30) solver, scheme
write(unit,31) ('WARNING: G=0 component neglected !')
write(io_lun,30) solver, scheme
write(io_lun,31) ('WARNING: G=0 component neglected !')
end if
end select poisson_fftw
else if (exx_psolver == 'isf') then
if ( inode == ionode ) then
write(unit,30) solver, scheme
write(unit,36) isf_order
write(io_lun,30) solver, scheme
write(io_lun,36) isf_order
end if
end if
@ -649,7 +649,7 @@ contains
28 format( 23x,'n^3_grid_points: ',i12)
!! Poisson solver
30 format(/24x,'Poisson Solver: ',a20,/32x,'Scheme: ',a20)
30 format(/20x,'EXX Poisson Solver: ',a20,/32x,'Scheme: ',a20)
! Warning
31 format( 24x,a34)
! Ewald scheme