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Fixed trexio bug when $USERB is not specified

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This commit is contained in:
Anthony Scemama 2025-03-20 15:19:26 +01:00
parent 9c1f811800
commit 66ce7bba22
1 changed files with 22 additions and 20 deletions
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42
src/trexio/export_trexio_routines.irp.f
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@ -72,7 +72,7 @@ subroutine export_trexio(update,full_path)
character*(64) :: code(100), author(100), user character*(64) :: code(100), author(100), user
character*(64), parameter :: qp2_code = "QuantumPackage" character*(64), parameter :: qp2_code = "QuantumPackage"
call getenv("USER",user) call getenv('USER',user)
do k=1,N_states do k=1,N_states
rc = trexio_read_metadata_code_num(f(k), code_num) rc = trexio_read_metadata_code_num(f(k), code_num)
if (rc == TREXIO_ATTR_MISSING) then if (rc == TREXIO_ATTR_MISSING) then
@ -95,25 +95,27 @@ subroutine export_trexio(update,full_path)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
endif endif
rc = trexio_read_metadata_author_num(f(k), author_num) if (trim(user) /= '') then
if (rc == TREXIO_ATTR_MISSING) then rc = trexio_read_metadata_author_num(f(k), author_num)
i = 1 if (rc == TREXIO_ATTR_MISSING) then
author_num = 0 i = 1
author(:) = "" author_num = 0
else author(:) = ""
rc = trexio_read_metadata_author(f(k), author, 64) else
do i=1, author_num rc = trexio_read_metadata_author(f(k), author, 64)
if (trim(author(i)) == trim(user)) then do i=1, author_num
exit if (trim(author(i)) == trim(user)) then
endif exit
enddo endif
endif enddo
if (i == author_num+1) then endif
author(i) = user if (i == author_num+1) then
rc = trexio_write_metadata_author_num(f(k), i) author(i) = user
call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_metadata_author_num(f(k), i)
rc = trexio_write_metadata_author(f(k), author, 64) call trexio_assert(rc, TREXIO_SUCCESS)
call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_metadata_author(f(k), author, 64)
call trexio_assert(rc, TREXIO_SUCCESS)
endif
endif endif
enddo enddo