From ae30d07000a035d38f3f77ed882b85824809025a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 10 Jan 2022 10:42:35 +0100 Subject: [PATCH] Fix bug with trexio hdf5 --- devel/trexio/LIB | 2 +- devel/trexio/export_trexio.irp.f | 6 +++--- devel/trexio/qp_import_trexio.py | 7 ++++++- 3 files changed, 10 insertions(+), 5 deletions(-) diff --git a/devel/trexio/LIB b/devel/trexio/LIB index ec7867d..52e3bac 100644 --- a/devel/trexio/LIB +++ b/devel/trexio/LIB @@ -1,2 +1,2 @@ --ltrexio -L/home/scemama/.conda/envs/trexio_v2/lib +-ltrexio diff --git a/devel/trexio/export_trexio.irp.f b/devel/trexio/export_trexio.irp.f index 51ec111..10545ba 100644 --- a/devel/trexio/export_trexio.irp.f +++ b/devel/trexio/export_trexio.irp.f @@ -311,8 +311,8 @@ subroutine run if (icount == BUFSIZE) then rc = trexio_write_ao_2e_int_eri(f, offset, icount, eri_index, eri_buffer) call check_success(rc) - icount = 0_8 offset += icount + icount = 0_8 end if end do end do @@ -391,8 +391,8 @@ subroutine run if (icount == BUFSIZE) then rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer) call check_success(rc) - icount = 0_8 offset += icount + icount = 0_8 end if end do end do @@ -443,8 +443,8 @@ subroutine run if (icount == BUFSIZE) then rc = trexio_write_rdm_2e(f, offset, icount, eri_index, eri_buffer) call check_success(rc) - icount = 0_8 offset += icount + icount = 0_8 end if end do end do diff --git a/devel/trexio/qp_import_trexio.py b/devel/trexio/qp_import_trexio.py index 3258e6b..2037a8f 100755 --- a/devel/trexio/qp_import_trexio.py +++ b/devel/trexio/qp_import_trexio.py @@ -243,7 +243,12 @@ def write_ezfio(trexio_filename, filename): print("MOS\t\t...\t", end=' ') - label = trexio.read_mo_type(trexio_file) + labels = { "Canonical" : "Canonical", + "RHF" : "Canonical", + "ROHF" : "Canonical", + "UHF" : "Canonical", + "Natural": "Natural" } + label = labels[trexio.read_mo_type(trexio_file)] ezfio.set_mo_basis_mo_label(label) try: