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This commit is contained in:
Kevin Gasperich 2020-03-12 18:02:03 -05:00
parent d44a22f3d8
commit 82b6bccc37
3 changed files with 7 additions and 2 deletions
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2
src/mo_one_e_ints/kin_mo_ints_cplx.irp.f
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@ -5,10 +5,12 @@ BEGIN_PROVIDER [complex*16, mo_kinetic_integrals_complex, (mo_num,mo_num)]
END_DOC
integer :: i,j
print *, 'Providing MO kinetic integrals'
if (read_mo_integrals_kinetic) then
call ezfio_get_mo_one_e_ints_mo_integrals_kinetic_complex(mo_kinetic_integrals_complex)
print *, 'MO kinetic integrals read from disk'
else
print *, 'Providing MO kinetic integrals from AO kinetic integrals'
call ao_to_mo_complex( &
ao_kinetic_integrals_complex, &
size(ao_kinetic_integrals_complex,1), &

3
src/mo_one_e_ints/mo_one_e_ints_cplx.irp.f
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@ -12,7 +12,7 @@ BEGIN_PROVIDER [ complex*16, mo_one_e_integrals_complex,(mo_num,mo_num)]
ELSE
mo_one_e_integrals_complex = mo_integrals_n_e_complex + mo_kinetic_integrals_complex
IF (DO_PSEUDO) THEN
IF (do_pseudo) THEN
mo_one_e_integrals_complex += mo_pseudo_integrals_complex
ENDIF
@ -22,6 +22,7 @@ BEGIN_PROVIDER [ complex*16, mo_one_e_integrals_complex,(mo_num,mo_num)]
call ezfio_set_mo_one_e_ints_mo_one_e_integrals_complex(mo_one_e_integrals_complex)
print *, 'MO one-e integrals written to disk'
ENDIF
print*,'Provided the one-electron integrals'
END_PROVIDER

4
src/mo_one_e_ints/pot_mo_ints_cplx.irp.f
View File

@ -4,11 +4,13 @@ BEGIN_PROVIDER [complex*16, mo_integrals_n_e_complex, (mo_num,mo_num)]
! Kinetic energy integrals in the MO basis
END_DOC
integer :: i,j
print *, 'Providing MO N-e integrals'
if (read_mo_integrals_e_n) then
call ezfio_get_mo_one_e_ints_mo_integrals_e_n_complex(mo_integrals_n_e_complex)
print *, 'MO N-e integrals read from disk'
else
print *, 'Providing MO N-e integrals from AO N-e integrals'
call ao_to_mo_complex( &
ao_integrals_n_e_complex, &
size(ao_integrals_n_e_complex,1), &