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Code Issues Releases Wiki Activity

Fix bug with trexio hdf5

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This commit is contained in:
Anthony Scemama 2022-01-10 10:42:35 +01:00
parent 5761cc4e30
commit ae30d07000
3 changed files with 10 additions and 5 deletions
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2
devel/trexio/LIB
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@ -1,2 +1,2 @@
-ltrexio -L/home/scemama/.conda/envs/trexio_v2/lib -ltrexio

6
devel/trexio/export_trexio.irp.f
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@ -311,8 +311,8 @@ subroutine run
if (icount == BUFSIZE) then if (icount == BUFSIZE) then
rc = trexio_write_ao_2e_int_eri(f, offset, icount, eri_index, eri_buffer) rc = trexio_write_ao_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
call check_success(rc) call check_success(rc)
icount = 0_8
offset += icount offset += icount
icount = 0_8
end if end if
end do end do
end do end do
@ -391,8 +391,8 @@ subroutine run
if (icount == BUFSIZE) then if (icount == BUFSIZE) 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 check_success(rc) call check_success(rc)
icount = 0_8
offset += icount offset += icount
icount = 0_8
end if end if
end do end do
end do end do
@ -443,8 +443,8 @@ subroutine run
if (icount == BUFSIZE) then if (icount == BUFSIZE) then
rc = trexio_write_rdm_2e(f, offset, icount, eri_index, eri_buffer) rc = trexio_write_rdm_2e(f, offset, icount, eri_index, eri_buffer)
call check_success(rc) call check_success(rc)
icount = 0_8
offset += icount offset += icount
icount = 0_8
end if end if
end do end do
end do end do

7
devel/trexio/qp_import_trexio.py
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@ -243,7 +243,12 @@ def write_ezfio(trexio_filename, filename):
print("MOS\t\t...\t", end=' ') 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) ezfio.set_mo_basis_mo_label(label)
try: try: