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Bug fixes for Linux compiler
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diatomicDisaster committed Aug 18, 2023
1 parent ef066ca commit b518720
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Showing 3 changed files with 6 additions and 5 deletions.
4 changes: 2 additions & 2 deletions diatom.f90
Original file line number Diff line number Diff line change
Expand Up @@ -4926,8 +4926,8 @@ subroutine map_fields_onto_grid(iverbose)
!
! find a crossing point between two PECS required for diabatic cases
!
if (field%class=="DIABATIC".and.any(trim(field%type)==&
(/"LORENTZ","DIABATIC_LORENTZ_TWO_EMOS"/))) then
if (field%class=="DIABATIC".and.&
((trim(field%type)=="LORENTZ").or.(trim(field%type)=="DIABATIC_LORENTZ_TWO_EMOS"))) then
!
! assumeing that the second parameter in analytic diabaric field values is always the crossing-point
!
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2 changes: 1 addition & 1 deletion dipole.f90
Original file line number Diff line number Diff line change
Expand Up @@ -892,7 +892,7 @@ subroutine dm_intensity(Jval,iverbose)
!
if (Ntransit==0) then
write(out,"('dm_intensity: the transition filters are too tight: no transitions selected')")
return 'dm_intensity: the filters are too tight, zero transitions'
return
endif
!
if (intensity%states_only) then
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5 changes: 3 additions & 2 deletions refinement.f90
Original file line number Diff line number Diff line change
Expand Up @@ -469,7 +469,7 @@ subroutine sf_fitting
!
j = j + 1
!
if (nint(objects(iobject,ifield)%field%weight(iterm))) then
if (nint(objects(iobject,ifield)%field%weight(iterm)).eq.1) then
!
numpar=numpar+1
!
Expand Down Expand Up @@ -528,7 +528,8 @@ subroutine sf_fitting
!if (do_print) write(out,"(/'Iteration = ',i8)") fititer-1
if (do_print) write(enunit,"(/'Iteration = ',i8)") fititer-1
if (action%frequency.and.do_print) write(frequnit,"(/'Iteration = ',i8)") fititer-1
if (do_print.and.fititer-1==0) write(out,"(/a)") 'Iteration = 0: Straight through calculations with initial parameters...'
if (do_print.and.fititer-1==0) write(out,"(/a)") &
'Iteration = 0: Straight through calculations with initial parameters...'
if (do_print.and.fititer-1==0.and.itmax>0) write(out,"(/a)") 'Generating derivatives for the least-squares fit...'
!
! Reconstruct the potential expansion from the local to linearized coords.
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