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Fix fortran

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This commit is contained in:
Anthony Scemama 2023-01-04 13:46:16 +01:00
parent 72c100476f
commit 2e7756e822
1 changed files with 17 additions and 13 deletions
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src/templates_front/templator_front.org
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@ -1691,19 +1691,6 @@ interface
character(kind=c_char), dimension(*) :: source, destination
end function trexio_cp_c
end interface
integer(trexio_exit_code) function trexio_cp (source, destination)
use, intrinsic :: iso_c_binding
implicit none
character(len=*), intent(in) :: source
character(len=*), intent(in) :: destination
character(len=len_trim(source)+1) :: source_c
character(len=len_trim(destination)+1) :: destination_c
source_c = trim(source) // c_null_char
destination_c = trim(destination) // c_null_char
trexio_cp = trexio_cp_c(source_c, destination_c)
end function trexio_cp
#+end_src
*** Python
@ -6020,6 +6007,23 @@ contains
end function trexio_inquire
#+end_src
Similarly, the following function adapts ~trexio_cp~.
#+begin_src f90 :tangle helper_fortran.f90
integer(trexio_exit_code) function trexio_cp (source, destination)
use, intrinsic :: iso_c_binding
implicit none
character(len=*), intent(in) :: source
character(len=*), intent(in) :: destination
character(len=len_trim(source)+1) :: source_c
character(len=len_trim(destination)+1) :: destination_c
source_c = trim(source) // c_null_char
destination_c = trim(destination) // c_null_char
trexio_cp = trexio_cp_c(source_c, destination_c)
end function trexio_cp
#+end_src
The subroutines below wrap the ~to_orbital_list~ functions to shift the MO indices
by 1 since in Fortran arrays are 1-based and C/Python they are 0-based.