From e30c8a849186ccb8e3c5244119e6e84c09b07b99 Mon Sep 17 00:00:00 2001 From: Sergey Yurchenko Date: Thu, 27 Jun 2024 09:39:08 +0100 Subject: [PATCH] correcting a big in printouts in pot_name in pot-user --- mol_ch3oh.f90 | 4 ++-- pot_CH3OH_Bowman.f90 | 5 ++--- pot_CO2.f90 | 4 ++-- pot_CS2_ames1.f90 | 5 ++--- pot_DVR3D.f90 | 4 ++-- pot_H2O_Conway.f90 | 4 ++-- pot_H2O_DMBE.f90 | 4 ++-- pot_H3p.f90 | 4 ++-- pot_H3p_MiZATeP.f90 | 4 ++-- pot_HCN.f90 | 4 ++-- pot_HCN_Harris.f90 | 4 ++-- pot_N2O.f90 | 4 ++-- pot_NH3_Roman.f90 | 4 ++-- pot_c3.f90 | 10 +++++----- pot_ch4.f90 | 4 ++-- pot_so2.f90 | 4 ++-- pot_triatom.f90 | 4 ++-- 17 files changed, 37 insertions(+), 39 deletions(-) diff --git a/mol_ch3oh.f90 b/mol_ch3oh.f90 index 2f8a775..8b0ee77 100644 --- a/mol_ch3oh.f90 +++ b/mol_ch3oh.f90 @@ -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) ! @@ -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) ! diff --git a/pot_CH3OH_Bowman.f90 b/pot_CH3OH_Bowman.f90 index a0c8cb7..79971aa 100644 --- a/pot_CH3OH_Bowman.f90 +++ b/pot_CH3OH_Bowman.f90 @@ -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 ! diff --git a/pot_CO2.f90 b/pot_CO2.f90 index 169a22a..a1082ad 100644 --- a/pot_CO2.f90 +++ b/pot_CO2.f90 @@ -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 ! diff --git a/pot_CS2_ames1.f90 b/pot_CS2_ames1.f90 index ef59573..79b47bc 100644 --- a/pot_CS2_ames1.f90 +++ b/pot_CS2_ames1.f90 @@ -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 ! diff --git a/pot_DVR3D.f90 b/pot_DVR3D.f90 index e6e2942..d643985 100644 --- a/pot_DVR3D.f90 +++ b/pot_DVR3D.f90 @@ -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 ! diff --git a/pot_H2O_Conway.f90 b/pot_H2O_Conway.f90 index 1183fb0..2696694 100644 --- a/pot_H2O_Conway.f90 +++ b/pot_H2O_Conway.f90 @@ -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 ! diff --git a/pot_H2O_DMBE.f90 b/pot_H2O_DMBE.f90 index 0547a9e..f64c588 100644 --- a/pot_H2O_DMBE.f90 +++ b/pot_H2O_DMBE.f90 @@ -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 ! diff --git a/pot_H3p.f90 b/pot_H3p.f90 index a8cc625..e8a393c 100644 --- a/pot_H3p.f90 +++ b/pot_H3p.f90 @@ -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 ! diff --git a/pot_H3p_MiZATeP.f90 b/pot_H3p_MiZATeP.f90 index 0547a9e..f64c588 100644 --- a/pot_H3p_MiZATeP.f90 +++ b/pot_H3p_MiZATeP.f90 @@ -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 ! diff --git a/pot_HCN.f90 b/pot_HCN.f90 index 5149304..231baa0 100644 --- a/pot_HCN.f90 +++ b/pot_HCN.f90 @@ -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 ! diff --git a/pot_HCN_Harris.f90 b/pot_HCN_Harris.f90 index ba50f49..f69d56f 100644 --- a/pot_HCN_Harris.f90 +++ b/pot_HCN_Harris.f90 @@ -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 ! diff --git a/pot_N2O.f90 b/pot_N2O.f90 index 927deb6..3c5fa3e 100644 --- a/pot_N2O.f90 +++ b/pot_N2O.f90 @@ -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 ! diff --git a/pot_NH3_Roman.f90 b/pot_NH3_Roman.f90 index e3a46d8..95179bd 100644 --- a/pot_NH3_Roman.f90 +++ b/pot_NH3_Roman.f90 @@ -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 ! diff --git a/pot_c3.f90 b/pot_c3.f90 index 98cb052..70cc122 100644 --- a/pot_c3.f90 +++ b/pot_c3.f90 @@ -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 diff --git a/pot_ch4.f90 b/pot_ch4.f90 index 65b6ae8..7baecfe 100644 --- a/pot_ch4.f90 +++ b/pot_ch4.f90 @@ -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 ! diff --git a/pot_so2.f90 b/pot_so2.f90 index 7aeaa16..c0198b7 100644 --- a/pot_so2.f90 +++ b/pot_so2.f90 @@ -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 ! diff --git a/pot_triatom.f90 b/pot_triatom.f90 index f1b49c9..005f974 100644 --- a/pot_triatom.f90 +++ b/pot_triatom.f90 @@ -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 !