scemama/qp_plugins_scemama
1
0
Fork 0
mirror of https://gitlab.com/scemama/qp_plugins_scemama.git synced 2024-12-22 04:13:40 +01:00
Code Issues Releases Wiki Activity

Removed trexio_f.f90

Browse Source
This commit is contained in:
Anthony Scemama 2022-11-30 17:34:27 +01:00
parent 61da8b1880
commit aa745a2b57
6 changed files with 12 additions and 6291 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
devel/trexio/LIB
View File

@ -1 +1 @@
-L/lustre/home/scemama/qp2/lib -ltrexio
-L/home/scemama/qp2/lib -L/usr/lib/x86_64-linux-gnu/hdf5/serial -ltrexio -lhdf5

1
devel/trexio/NEED
View File

@ -5,3 +5,4 @@ mo_two_e_ints
ao_two_e_ints
ao_one_e_ints
two_body_rdm
hartree_fock

7
devel/trexio/export_trexio.irp.f
View File

@ -340,6 +340,11 @@ subroutine run
rc = trexio_write_mo_coefficient(f, mo_coef)
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
! ------------------
@ -399,7 +404,7 @@ subroutine run
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)
call trexio_assert(rc, TREXIO_SUCCESS)
end if

6286
devel/trexio/trexio_f.f90
View File

File diff suppressed because it is too large Load Diff

1
devel/trexio/trexio_module.F90 Normal file
View File

@ -0,0 +1 @@
#include "trexio_f.f90"

6
devel/trexio/uninstall
View File

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