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ec1a0e8af4
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@ -1 +0,0 @@
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-L/lustre/home/scemama/qp2/lib -ltrexio
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@ -5,3 +5,4 @@ mo_two_e_ints
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ao_two_e_ints
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ao_two_e_ints
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ao_one_e_ints
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ao_one_e_ints
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two_body_rdm
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two_body_rdm
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hartree_fock
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@ -340,6 +340,11 @@ subroutine run
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rc = trexio_write_mo_coefficient(f, mo_coef)
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rc = trexio_write_mo_coefficient(f, mo_coef)
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call trexio_assert(rc, TREXIO_SUCCESS)
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call trexio_assert(rc, TREXIO_SUCCESS)
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! if (trim(mo_label) == 'Canonical') then
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! rc = trexio_write_mo_energy(f, fock_matrix_diag_mo)
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! call trexio_assert(rc, TREXIO_SUCCESS)
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! endif
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! One-e MO integrals
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! One-e MO integrals
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! ------------------
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! ------------------
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@ -399,7 +404,7 @@ subroutine run
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end do
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end do
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end do
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end do
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if (icount >= 0_8) then
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if (icount > 0_8) then
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rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
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rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
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call trexio_assert(rc, TREXIO_SUCCESS)
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call trexio_assert(rc, TREXIO_SUCCESS)
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end if
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end if
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File diff suppressed because it is too large
Load Diff
1
devel/trexio/trexio_module.F90
Normal file
1
devel/trexio/trexio_module.F90
Normal file
@ -0,0 +1 @@
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#include "trexio_f.f90"
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6
devel/trexio/uninstall
Normal file → Executable file
6
devel/trexio/uninstall
Normal file → Executable file
@ -12,9 +12,9 @@ scripts_list="qp_import_trexio.py "
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# Destroy ONLY the symbolic link for the scripts to be used in the
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# Destroy ONLY the symbolic link for the scripts to be used in the
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# ${QP_ROOT}/scripts/ directory.
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# ${QP_ROOT}/scripts/ directory.
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for i in $scripts_list
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for i in $scripts_list
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do
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do
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find ${QP_ROOT}/scripts/$i -type l -delete
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find ${QP_ROOT}/scripts/$i -type l -delete
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done
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done
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