Skip to content
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

Cleanup printout of spin #576

Merged
merged 2 commits into from
Feb 10, 2022
Merged

Cleanup printout of spin #576

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
5cfc0b2
Get rid of superfluous printout
awvwgk Feb 8, 2022
3ecea47
Update docs
awvwgk Feb 8, 2022
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
4 changes: 2 additions & 2 deletions man/xtb.1.adoc
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -61,7 +61,7 @@ OPTIONS
specify molecular charge as 'INT', overrides `.CHRG` file and `xcontrol` option

*-u, --uhf* 'INT'::
specify Nalpha-Nbeta as 'INT', overrides `.UHF` file and `xcontrol` option
specify number of unpaired electrons as 'INT', overrides `.UHF` file and `xcontrol` option

*--gfn* 'INT'::
specify parametrisation of GFN-xTB (default = 2)
Expand Down Expand Up @@ -278,7 +278,7 @@ INPUT
molecular charge as 'int'

*.UHF*::
Nalpha-Nbeta as 'int'
Number of unpaired electrons as 'int'

*mdrestart*::
contains restart information for MD, *--namespace* compatible.
Expand Down
15 changes: 0 additions & 15 deletions src/printout.f90
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -105,21 +105,6 @@ subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc,exist)
!$omp end master
!$omp end parallel
! ----------------------------------------------------------------------
! print more specific calculation data
write(iunit,'(10x,a,":",6x,i16)') 'number of atoms ',n
write(iunit,'(10x,a,":",6x,i16)') 'number of electrons ',wfx%nel
write(iunit,'(10x,a,":",6x,i16)') 'charge ',set%ichrg
write(iunit,'(10x,a,":",6x,f16.1)') 'spin ',0.5_wp*wfx%nopen
call random_number(dum5)
write(iunit,'(10x,a,":",6x,f16.14)') 'first test random number ',dum5
if (set%verbose) then
write(iunit,'(10x,a,":",12x,"0x",z8)') 'a pointer address ',real(dum5,sp)
write(iunit,'(10x,a,":",6x,z16)') 'random memory content ',dum5
endif
if (set%veryverbose) then
write(iunit,'(10x,a,":",20x,a)') 'is this your card? ',"🃓"
write(iunit,'(10x,a,":",15x,"so true")')'this was released? '
endif
write(iunit,'(a)')

end subroutine
Expand Down
2 changes: 1 addition & 1 deletion src/xhelp.f90
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -93,7 +93,7 @@ subroutine help(iunit)
" specify molecular charge as INT, overrides .CHRG file and xcontrol option",&
"",&
"-u, --uhf INT",&
" specify Nalpha-Nbeta as INT, overrides .UHF file and xcontrol option",&
" specify number of unpaired electrons as INT, overrides .UHF file and xcontrol option",&
"",&
"--gfn INT",&
" specify parametrisation of GFN-xTB (default = 2)",&
Expand Down