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Rename e_n - n_e

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This commit is contained in:
Anthony Scemama 2020-03-24 09:09:54 +01:00
parent 5b22246674
commit 82e184c516
3 changed files with 15 additions and 6 deletions
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9
REPLACE
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@ -244,3 +244,12 @@ qp_name write_ao_integrals --rename=write_ao_two_e_integrals
qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf
qp_name write_mo_integrals --rename="write_mo_two_e_integrals" qp_name write_mo_integrals --rename="write_mo_two_e_integrals"
qp_name write_mo_integrals --rename=write_mo_two_e_integrals qp_name write_mo_integrals --rename=write_mo_two_e_integrals
qp_name io_mo_integrals_e_n -r io_mo_integrals_n_e
qp_name write_mo_integrals_e_n -r write_mo_integrals_n_e
qp_name read_mo_integrals_e_n -r read_mo_integrals_n_e
qp_name mo_integrals_e_n -r mo_integrals_n_e
qp_name ezfio_get_mo_one_e_ints_mo_integrals_e_n -r ezfio_get_mo_one_e_ints_mo_integrals_n_e
qp_name ezfio_set_mo_one_e_ints_mo_integrals_e_n -r ezfio_set_mo_one_e_ints_mo_integrals_n_e
qp_name ezfio_has_mo_one_e_ints_mo_integrals_e_n -r ezfio_has_mo_one_e_ints_mo_integrals_n_e
qp_name ezfio_has_mo_one_e_ints_io_mo_integrals_e_n -r ezfio_has_mo_one_e_ints_io_mo_integrals_n_e
qp_name ezfio_get_mo_one_e_ints_io_mo_integrals_e_n -r ezfio_get_mo_one_e_ints_io_mo_integrals_n_e

4
src/mo_one_e_ints/EZFIO.cfg
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@ -1,10 +1,10 @@
[mo_integrals_e_n] [mo_integrals_n_e]
type: double precision type: double precision
doc: Nucleus-electron integrals in |MO| basis set doc: Nucleus-electron integrals in |MO| basis set
size: (mo_basis.mo_num,mo_basis.mo_num) size: (mo_basis.mo_num,mo_basis.mo_num)
interface: ezfio interface: ezfio
[io_mo_integrals_e_n] [io_mo_integrals_n_e]
type: Disk_access type: Disk_access
doc: Read/Write |MO| electron-nucleus attraction integrals from/to disk [ Write | Read | None ] doc: Read/Write |MO| electron-nucleus attraction integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml

8
src/mo_one_e_ints/pot_mo_ints.irp.f
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@ -4,8 +4,8 @@ BEGIN_PROVIDER [double precision, mo_integrals_n_e, (mo_num,mo_num)]
! Nucleus-electron interaction on the |MO| basis ! Nucleus-electron interaction on the |MO| basis
END_DOC END_DOC
if (read_mo_integrals_e_n) then if (read_mo_integrals_n_e) then
call ezfio_get_mo_one_e_ints_mo_integrals_e_n(mo_integrals_n_e) call ezfio_get_mo_one_e_ints_mo_integrals_n_e(mo_integrals_n_e)
print *, 'MO N-e integrals read from disk' print *, 'MO N-e integrals read from disk'
else else
call ao_to_mo( & call ao_to_mo( &
@ -15,8 +15,8 @@ BEGIN_PROVIDER [double precision, mo_integrals_n_e, (mo_num,mo_num)]
size(mo_integrals_n_e,1) & size(mo_integrals_n_e,1) &
) )
endif endif
if (write_mo_integrals_e_n) then if (write_mo_integrals_n_e) then
call ezfio_set_mo_one_e_ints_mo_integrals_e_n(mo_integrals_n_e) call ezfio_set_mo_one_e_ints_mo_integrals_n_e(mo_integrals_n_e)
print *, 'MO N-e integrals written to disk' print *, 'MO N-e integrals written to disk'
endif endif