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compare: scemama:beb5150885effdd13a40f6aa0e092e7930160ffb
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No commits in common. "ec1a0e8af4c2fdebc0883b01aeb2c4b4adeb6405" and "beb5150885effdd13a40f6aa0e092e7930160ffb" have entirely different histories.
ec1a0e8af4 ... beb5150885

6 changed files with 6291 additions and 11 deletions
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1
devel/trexio/LIB Normal file
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@ -0,0 +1 @@
-L/lustre/home/scemama/qp2/lib -ltrexio

1
devel/trexio/NEED
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@ -5,4 +5,3 @@ mo_two_e_ints
ao_two_e_ints ao_two_e_ints
ao_one_e_ints ao_one_e_ints
two_body_rdm two_body_rdm
hartree_fock

7
devel/trexio/export_trexio.irp.f
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@ -340,11 +340,6 @@ subroutine run
rc = trexio_write_mo_coefficient(f, mo_coef) rc = trexio_write_mo_coefficient(f, mo_coef)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
! if (trim(mo_label) == 'Canonical') then
! rc = trexio_write_mo_energy(f, fock_matrix_diag_mo)
! call trexio_assert(rc, TREXIO_SUCCESS)
! endif
! One-e MO integrals ! One-e MO integrals
! ------------------ ! ------------------
@ -404,7 +399,7 @@ subroutine run
end do end do
end do end do
if (icount > 0_8) then if (icount >= 0_8) then
rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer) rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
end if end if

6286
devel/trexio/trexio_f.f90 Normal file
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1
devel/trexio/trexio_module.F90
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@ -1 +0,0 @@
#include "trexio_f.f90"

6
devel/trexio/uninstall Executable file → Normal file
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@ -12,9 +12,9 @@ scripts_list="qp_import_trexio.py "
# Destroy ONLY the symbolic link for the scripts to be used in the # Destroy ONLY the symbolic link for the scripts to be used in the
# ${QP_ROOT}/scripts/ directory. # ${QP_ROOT}/scripts/ directory.
for i in $scripts_list for i in $scripts_list
do do
find ${QP_ROOT}/scripts/$i -type l -delete find ${QP_ROOT}/scripts/$i -type l -delete
done done