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Importing pseudo from trexio

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This commit is contained in:
Anthony Scemama 2024-10-31 15:13:02 +01:00
parent 060f838718
commit 1d4dbad7e5
2 changed files with 18 additions and 15 deletions
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2
src/ao_one_e_ints/ao_one_e_ints.irp.f
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@ -9,7 +9,7 @@
IF (read_ao_one_e_integrals) THEN IF (read_ao_one_e_integrals) THEN
call ezfio_get_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals) call ezfio_get_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals)
ELSE ELSE
ao_one_e_integrals = ao_integrals_n_e + ao_kinetic_integrals ao_one_e_integrals = ao_integrals_n_e + ao_kinetic_integrals
ENDIF ENDIF

31
src/trexio/import_trexio_integrals.irp.f
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@ -36,7 +36,7 @@ subroutine run(f)
real(integral_kind), allocatable :: buffer_values(:) real(integral_kind), allocatable :: buffer_values(:)
double precision, allocatable :: A(:,:) double precision, allocatable :: A(:,:), B(:,:)
double precision, allocatable :: V(:) double precision, allocatable :: V(:)
integer , allocatable :: Vi(:,:) integer , allocatable :: Vi(:,:)
double precision :: s double precision :: s
@ -66,6 +66,7 @@ subroutine run(f)
! ------------ ! ------------
allocate(A(ao_num, ao_num)) allocate(A(ao_num, ao_num))
allocate(B(ao_num, ao_num))
if (trexio_has_ao_1e_int_overlap(f) == TREXIO_SUCCESS) then if (trexio_has_ao_1e_int_overlap(f) == TREXIO_SUCCESS) then
@ -92,17 +93,19 @@ subroutine run(f)
call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic('Read') call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic('Read')
endif endif
! if (trexio_has_ao_1e_int_ecp(f) == TREXIO_SUCCESS) then B=0.d0
! rc = trexio_read_ao_1e_int_ecp(f, A) if (trexio_has_ao_1e_int_ecp(f) == TREXIO_SUCCESS) then
! if (rc /= TREXIO_SUCCESS) then rc = trexio_read_ao_1e_int_ecp(f, B)
! print *, irp_here if (rc /= TREXIO_SUCCESS) then
! print *, 'Error reading AO ECP local integrals' print *, irp_here
! call trexio_assert(rc, TREXIO_SUCCESS) print *, 'Error reading AO ECP local integrals'
! stop -1 call trexio_assert(rc, TREXIO_SUCCESS)
! endif stop -1
! call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(A) endif
! call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo('Read') call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(B)
! endif call ezfio_set_pseudo_do_pseudo(.True.)
call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo('Read')
endif
if (trexio_has_ao_1e_int_potential_n_e(f) == TREXIO_SUCCESS) then if (trexio_has_ao_1e_int_potential_n_e(f) == TREXIO_SUCCESS) then
rc = trexio_read_ao_1e_int_potential_n_e(f, A) rc = trexio_read_ao_1e_int_potential_n_e(f, A)
@ -112,11 +115,11 @@ subroutine run(f)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
stop -1 stop -1
endif endif
call ezfio_set_ao_one_e_ints_ao_integrals_n_e(A) call ezfio_set_ao_one_e_ints_ao_integrals_n_e(A+B)
call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e('Read') call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e('Read')
endif endif
deallocate(A) deallocate(A,B)
! AO 2e integrals ! AO 2e integrals
! --------------- ! ---------------