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base: scemama:beb5150885effdd13a40f6aa0e092e7930160ffb
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compare: scemama:ec1a0e8af4c2fdebc0883b01aeb2c4b4adeb6405
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scemama:master

4 Commits
beb5150885 ... ec1a0e8af4

Author SHA1 Message Date
Anthony Scemama
ec1a0e8af4 Removed LIB 2022-11-30 17:38:02 +01:00
Anthony Scemama
c379376737 Commented MO energies 2022-11-30 17:36:02 +01:00
Anthony Scemama
aa745a2b57 Removed trexio_f.f90 2022-11-30 17:34:32 +01:00
Anthony Scemama
61da8b1880 Fixed uninstall 2022-07-01 11:22:46 +02:00
6 changed files with 11 additions and 6291 deletions
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1
devel/trexio/LIB
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@ -1 +0,0 @@
-L/lustre/home/scemama/qp2/lib -ltrexio

1
devel/trexio/NEED
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@ -5,3 +5,4 @@ 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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@ -340,6 +340,11 @@ 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
! ------------------ ! ------------------
@ -399,7 +404,7 @@ 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
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File diff suppressed because it is too large Load Diff

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

6
devel/trexio/uninstall Normal file → Executable 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