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This commit is contained in:
Anthony Scemama 2017-11-29 13:56:48 +01:00
parent 4a7a80679b
commit 2dea5ea1af
3 changed files with 512 additions and 511 deletions
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13
src/Nuclei/nuclei.irp.f
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@ -146,8 +146,9 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
END_DOC
PROVIDE mpi_master nucl_coord nucl_charge nucl_num
IF (disk_access_nuclear_repulsion.EQ.'Read') THEN
LOGICAL :: has
if (disk_access_nuclear_repulsion.EQ.'Read') then
logical :: has
if (mpi_master) then
call ezfio_has_nuclei_nuclear_repulsion(has)
if (has) then
@ -168,7 +169,7 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
IRP_ENDIF
ELSE
else
integer :: k,l
double precision :: Z12, r2, x(3)
@ -187,17 +188,17 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
enddo
enddo
nuclear_repulsion *= 0.5d0
END IF
end if
call write_time(output_Nuclei)
call write_double(output_Nuclei,nuclear_repulsion, &
'Nuclear repulsion energy')
IF (disk_access_nuclear_repulsion.EQ.'Write') THEN
if (disk_access_nuclear_repulsion.EQ.'Write') then
if (mpi_master) then
call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion)
endif
END IF
endif
END_PROVIDER
BEGIN_PROVIDER [ character*(128), element_name, (78)]