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Don't require element symbols to match symbol_length #22

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Nov 30, 2021
Merged

Don't require element symbols to match symbol_length #22

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4 changes: 2 additions & 2 deletions src/mctc/io/symbols.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -245,12 +245,12 @@ pure subroutine get_identity_symbol(nid, identity, symbol)
integer, intent(out) :: nid

!> Element symbols
character(len=symbol_length), intent(in) :: symbol(:)
character(len=*), intent(in) :: symbol(:)

!> Chemical identity
integer, intent(out) :: identity(:)

character(len=symbol_length), allocatable :: stmp(:)
character(len=len(symbol)), allocatable :: stmp(:)
integer :: nat, iat, iid

nat = size(identity)
Expand Down
20 changes: 10 additions & 10 deletions test/testsuite_structure.f90
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Expand Up @@ -52,7 +52,7 @@ end subroutine get_structure
subroutine mindless01(self)
type(structure_type), intent(out) :: self
integer, parameter :: nat = 16
character(len=*), parameter :: sym(nat) = [character(len=4) ::&
character(len=*), parameter :: sym(nat) = [character(len=2) ::&
& "Na", "H", "O", "H", "F", "H", "H", "O", "N", "H", "H", "Cl", "B", "B", "N", "Al"]
real(wp), parameter :: xyz(3, nat) = reshape([&
& -1.85528263484662_wp, 3.58670515364616_wp, -2.41763729306344_wp, &
Expand All @@ -79,7 +79,7 @@ end subroutine mindless01
subroutine mindless02(self)
type(structure_type), intent(out) :: self
integer, parameter :: nat = 16
character(len=*), parameter :: sym(nat) = [character(len=4) ::&
character(len=*), parameter :: sym(nat) = [character(len=2) ::&
& "H", "S", "B", "O", "Mg", "H", "H", "H", "Si", "H", "B", "Li", "F", "H", "H", "S"]
real(wp), parameter :: xyz(3, nat) = reshape([&
& -1.79537625851198_wp, -3.77866422935275_wp, -1.07883558363403_wp, &
Expand Down Expand Up @@ -107,7 +107,7 @@ end subroutine mindless02
subroutine mindless03(self)
type(structure_type), intent(out) :: self
integer, parameter :: nat = 16
character(len=*), parameter :: sym(nat) = [character(len=4) ::&
character(len=*), parameter :: sym(nat) = [character(len=2) ::&
& "C", "O", "H", "Li", "Mg", "Al", "C", "H", "H", "H", "F", "S", "C", "H", "Na", "H"]
real(wp), parameter :: xyz(3, nat) = reshape([&
& -0.02148551327524_wp, -0.67161751504297_wp, -4.75078512817560_wp, &
Expand All @@ -134,7 +134,7 @@ end subroutine mindless03
subroutine mindless04(self)
type(structure_type), intent(out) :: self
integer, parameter :: nat = 16
character(len=*), parameter :: sym(nat) = [character(len=4) ::&
character(len=*), parameter :: sym(nat) = [character(len=2) ::&
& "H", "B", "H", "F", "B", "H", "H", "Si", "H", "H", "C", "Al", "Si", "O", "H", "B"]
real(wp), parameter :: xyz(3, nat) = reshape([&
& -1.34544890768411_wp, 2.85946545334720_wp, 3.11183388215396_wp, &
Expand All @@ -161,7 +161,7 @@ end subroutine mindless04
subroutine mindless05(self)
type(structure_type), intent(out) :: self
integer, parameter :: nat = 16
character(len=*), parameter :: sym(nat) = [character(len=4) ::&
character(len=*), parameter :: sym(nat) = [character(len=2) ::&
& "B", "P", "H", "H", "B", "P", "H", "Cl", "N", "H", "P", "Si", "H", "H", "P", "N"]
real(wp), parameter :: xyz(3, nat) = reshape([&
& 0.68391902268453_wp, 0.21679405065309_wp, -2.81441127558071_wp, &
Expand Down Expand Up @@ -189,7 +189,7 @@ end subroutine mindless05
subroutine mindless06(self)
type(structure_type), intent(out) :: self
integer, parameter :: nat = 16
character(len=*), parameter :: sym(nat) = [character(len=4) ::&
character(len=*), parameter :: sym(nat) = [character(len=2) ::&
& "B", "N", "H", "O", "B", "H", "Al", "H", "B", "Mg", "H", "H", "H", "H", "C", "H"]
real(wp), parameter :: xyz(3, nat) = reshape([&
& 0.10912945825730_wp, 1.64180252123600_wp, 0.27838149792131_wp, &
Expand Down Expand Up @@ -217,7 +217,7 @@ end subroutine mindless06
subroutine mindless07(self)
type(structure_type), intent(out) :: self
integer, parameter :: nat = 16
character(len=*), parameter :: sym(nat) = [character(len=4) ::&
character(len=*), parameter :: sym(nat) = [character(len=2) ::&
& "C", "H", "B", "H", "H", "Cl", "F", "N", "C", "H", "S", "H", "H", "O", "F", "Mg"]
real(wp), parameter :: xyz(3, nat) = reshape([&
& -3.75104222741336_wp, -5.81308736205268_wp, -1.22507366840233_wp, &
Expand Down Expand Up @@ -245,7 +245,7 @@ end subroutine mindless07
subroutine mindless08(self)
type(structure_type), intent(out) :: self
integer, parameter :: nat = 16
character(len=*), parameter :: sym(nat) = [character(len=4) ::&
character(len=*), parameter :: sym(nat) = [character(len=2) ::&
& "C", "O", "B", "F", "H", "Al", "H", "H", "O", "B", "Be", "C", "H", "H", "B", "F"]
real(wp), parameter :: xyz(3, nat) = reshape([&
& -1.27823293129313_wp, 0.06442674490989_wp, 2.76980447300615_wp, &
Expand Down Expand Up @@ -273,7 +273,7 @@ end subroutine mindless08
subroutine mindless09(self)
type(structure_type), intent(out) :: self
integer, parameter :: nat = 16
character(len=*), parameter :: sym(nat) = [character(len=4) ::&
character(len=*), parameter :: sym(nat) = [character(len=2) ::&
& "H", "H", "H", "H", "Li", "H", "C", "B", "H", "H", "Si", "H", "Cl", "F", "H", "B"]
real(wp), parameter :: xyz(3, nat) = reshape([&
& 3.97360649552839_wp, 1.71723751297383_wp, -0.51862929250676_wp, &
Expand All @@ -300,7 +300,7 @@ end subroutine mindless09
subroutine mindless10(self)
type(structure_type), intent(out) :: self
integer, parameter :: nat = 16
character(len=*), parameter :: sym(nat) = [character(len=4) ::&
character(len=*), parameter :: sym(nat) = [character(len=2) ::&
& "H", "Si", "H", "Cl", "C", "H", "F", "H", "C", "N", "B", "H", "Mg", "C", "H", "H"]
real(wp), parameter :: xyz(3, nat) = reshape([&
& 3.57062307661218_wp, -1.68792229443234_wp, 2.78939425857465_wp, &
Expand Down