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correcting a big in printouts in pot_name in pot-user
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@Trovemaster
Trovemaster committed Jun 27, 2024
1 parent a7062dd commit e30c8a8
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Showing 17 changed files with 37 additions and 39 deletions.
4 changes: 2 additions & 2 deletions mol_ch3oh.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -1722,7 +1722,7 @@ subroutine ML_symmetry_transformation_CH3OH(ioper, nmodes, src, dst)
!
dst(1:12) = src(1:12)
!
case (2) ! (123)
case (3) ! (123)
!
dst(1:2) = src(1:2)
!
Expand All @@ -1741,7 +1741,7 @@ subroutine ML_symmetry_transformation_CH3OH(ioper, nmodes, src, dst)
!
dst(12) = mod(src(12) + p,2.0_ark*pi)
!
case (3) !(132)
case (2) !(132)
!
dst(1:2) = src(1:2)
!
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5 changes: 2 additions & 3 deletions pot_CH3OH_Bowman.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -47,11 +47,10 @@ subroutine MLpoten_name(name)
character(len=cl),parameter :: poten_name = 'CH3OH_BOWMAN_2007'
!
if (poten_name/=trim(name)) then
write(out,"('a,a,a,a')") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
write(out,"(a,a,a,a)") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
endif
!
write(out,"('a')") ' Using USER-tpye PES ',trim(poten_name)
!
write(out,"(a,a)") ' Using USER-type PES ',trim(poten_name)
!
end subroutine MLpoten_name
!
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4 changes: 2 additions & 2 deletions pot_CO2.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -40,10 +40,10 @@ subroutine MLpoten_name(name)
character(len=cl),parameter :: poten_name = 'GENERAL'
!
if (poten_name/=trim(name)) then
write(out,"('a,a,a,a')") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
write(out,"(a,a,a,a)") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
endif
!
write(out,"('a')") ' Using USER-tpye PES ',trim(poten_name)
write(out,"(a,a)") ' Using USER-type PES ',trim(poten_name)
!
end subroutine MLpoten_name
!
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5 changes: 2 additions & 3 deletions pot_CS2_ames1.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -47,11 +47,10 @@ subroutine MLpoten_name(name)
character(len=cl),parameter :: poten_name = 'CS2_AMES1'
!
if (poten_name/=trim(name)) then
write(out,"('a,a,a,a')") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
write(out,"(a,a,a,a)") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
endif
!
write(out,"('a')") ' Using USER-tpye PES ',trim(poten_name)
!
write(out,"(a,a)") ' Using USER-type PES ',trim(poten_name)
!
end subroutine MLpoten_name
!
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4 changes: 2 additions & 2 deletions pot_DVR3D.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -36,10 +36,10 @@ subroutine MLpoten_name(name)
character(len=cl),parameter :: poten_name = 'GENERAL'
!
if (poten_name/=trim(name)) then
write(out,"('a,a,a,a')") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
write(out,"(a,a,a,a)") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
endif
!
write(out,"('a')") ' Using USER-tpye PES ',trim(poten_name)
write(out,"(a,a)") ' Using USER-type PES ',trim(poten_name)
!
end subroutine MLpoten_name
!
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4 changes: 2 additions & 2 deletions pot_H2O_Conway.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -37,10 +37,10 @@ subroutine MLpoten_name(name)
character(len=cl),parameter :: poten_name = 'GENERAL'
!
if (poten_name/=trim(name)) then
write(out,"('a,a,a,a')") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
write(out,"(a,a,a,a)") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
endif
!
write(out,"('a')") ' Using USER-tpye PES ',trim(poten_name)
write(out,"(a,a)") ' Using USER-type PES ',trim(poten_name)
!
end subroutine MLpoten_name
!
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4 changes: 2 additions & 2 deletions pot_H2O_DMBE.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -36,10 +36,10 @@ subroutine MLpoten_name(name)
character(len=cl),parameter :: poten_name = 'GENERAL'
!
if (poten_name/=trim(name)) then
write(out,"('a,a,a,a')") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
write(out,"(a,a,a,a)") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
endif
!
write(out,"('a')") ' Using USER-tpye PES ',trim(poten_name)
write(out,"(a,a)") ' Using USER-type PES ',trim(poten_name)
!
end subroutine MLpoten_name
!
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4 changes: 2 additions & 2 deletions pot_H3p.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -39,10 +39,10 @@ subroutine MLpoten_name(name)
character(len=cl),parameter :: poten_name = 'GENERAL'
!
if (poten_name/=trim(name)) then
write(out,"('a,a,a,a')") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
write(out,"(a,a,a,a)") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
endif
!
write(out,"('a')") ' Using USER-tpye PES ',trim(poten_name)
write(out,"(a,a)") ' Using USER-type PES ',trim(poten_name)
!
end subroutine MLpoten_name
!
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4 changes: 2 additions & 2 deletions pot_H3p_MiZATeP.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -36,10 +36,10 @@ subroutine MLpoten_name(name)
character(len=cl),parameter :: poten_name = 'GENERAL'
!
if (poten_name/=trim(name)) then
write(out,"('a,a,a,a')") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
write(out,"(a,a,a,a)") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
endif
!
write(out,"('a')") ' Using USER-tpye PES ',trim(poten_name)
write(out,"(a,a)") ' Using USER-type PES ',trim(poten_name)
!
end subroutine MLpoten_name
!
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4 changes: 2 additions & 2 deletions pot_HCN.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -41,10 +41,10 @@ subroutine MLpoten_name(name)
character(len=cl),parameter :: poten_name = 'GENERAL'
!
if (poten_name/=trim(name)) then
write(out,"('a,a,a,a')") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
write(out,"(a,a,a,a)") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
endif
!
write(out,"('a')") ' Using USER-tpye PES ',trim(poten_name)
write(out,"(a,a)") ' Using USER-type PES ',trim(poten_name)
!
end subroutine MLpoten_name
!
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4 changes: 2 additions & 2 deletions pot_HCN_Harris.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -40,10 +40,10 @@ subroutine MLpoten_name(name)
character(len=cl),parameter :: poten_name = 'GENERAL'
!
if (poten_name/=trim(name)) then
write(out,"('a,a,a,a')") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
write(out,"(a,a,a,a)") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
endif
!
write(out,"('a')") ' Using USER-tpye PES ',trim(poten_name)
write(out,"(a,a)") ' Using USER-type PES ',trim(poten_name)
!
end subroutine MLpoten_name
!
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4 changes: 2 additions & 2 deletions pot_N2O.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -41,10 +41,10 @@ subroutine MLpoten_name(name)
character(len=cl),parameter :: poten_name = 'GENERAL'
!
if (poten_name/=trim(name)) then
write(out,"('a,a,a,a')") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
write(out,"(a,a,a,a)") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
endif
!
write(out,"('a')") ' Using USER-tpye PES ',trim(poten_name)
write(out,"(a,a)") ' Using USER-type PES ',trim(poten_name)
!
end subroutine MLpoten_name
!
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4 changes: 2 additions & 2 deletions pot_NH3_Roman.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -36,10 +36,10 @@ subroutine MLpoten_name(name)
character(len=cl),parameter :: poten_name = 'GENERAL'
!
if (poten_name/=trim(name)) then
write(out,"('a,a,a,a')") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
write(out,"(a,a,a,a)") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
endif
!
write(out,"('a')") ' Using USER-tpye PES ',trim(poten_name)
write(out,"(a,a)") ' Using USER-type PES ',trim(poten_name)
!
end subroutine MLpoten_name
!
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10 changes: 5 additions & 5 deletions pot_c3.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -35,11 +35,11 @@ subroutine MLpoten_name(name)
character(len=cl),intent(in) :: name
character(len=cl),parameter :: poten_name = 'GENERAL'
!
if (poten_name/=trim(name)) then
write(out,"('a,a,a,a')") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
endif
!
write(out,"('a')") ' Using USER-tpye PES ',trim(poten_name)
if (poten_name/=trim(name)) then
write(out,"(a,a,a,a)") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
endif
!
write(out,"(a,a)") ' Using USER-type PES ',trim(poten_name)
!
end subroutine MLpoten_name

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4 changes: 2 additions & 2 deletions pot_ch4.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -36,10 +36,10 @@ subroutine MLpoten_name(name)
character(len=cl),parameter :: poten_name = 'GENERAL'
!
if (poten_name/=trim(name)) then
write(out,"('a,a,a,a')") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
write(out,"(a,a,a,a)") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
endif
!
write(out,"('a')") ' Using USER-tpye PES ',trim(poten_name)
write(out,"(a,a)") ' Using USER-type PES ',trim(poten_name)
!
end subroutine MLpoten_name
!
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4 changes: 2 additions & 2 deletions pot_so2.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -35,10 +35,10 @@ subroutine MLpoten_name(name)
character(len=cl),parameter :: poten_name = 'GENERAL'
!
if (poten_name/=trim(name)) then
write(out,"('a,a,a,a')") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
write(out,"(a,a,a,a)") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
endif
!
write(out,"('a')") ' Using USER-tpye PES ',trim(poten_name)
write(out,"(a,a)") ' Using USER-type PES ',trim(poten_name)
!
end subroutine MLpoten_name
!
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4 changes: 2 additions & 2 deletions pot_triatom.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -40,10 +40,10 @@ subroutine MLpoten_name(name)
character(len=cl),parameter :: poten_name = 'GENERAL'
!
if (poten_name/=trim(name)) then
write(out,"('a,a,a,a')") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
write(out,"(a,a,a,a)") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name)
endif
!
write(out,"('a')") ' Using USER-tpye PES ',trim(poten_name)
write(out,"(a,a)") ' Using USER-type PES ',trim(poten_name)
!
end subroutine MLpoten_name
!
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