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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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src/Nuclei/nuclei.irp.f
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@ -146,8 +146,9 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
END_DOC END_DOC
PROVIDE mpi_master nucl_coord nucl_charge nucl_num PROVIDE mpi_master nucl_coord nucl_charge nucl_num
IF (disk_access_nuclear_repulsion.EQ.'Read') THEN if (disk_access_nuclear_repulsion.EQ.'Read') then
LOGICAL :: has logical :: has
if (mpi_master) then if (mpi_master) then
call ezfio_has_nuclei_nuclear_repulsion(has) call ezfio_has_nuclei_nuclear_repulsion(has)
if (has) then if (has) then
@ -168,7 +169,7 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
IRP_ENDIF IRP_ENDIF
ELSE else
integer :: k,l integer :: k,l
double precision :: Z12, r2, x(3) double precision :: Z12, r2, x(3)
@ -187,17 +188,17 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
enddo enddo
enddo enddo
nuclear_repulsion *= 0.5d0 nuclear_repulsion *= 0.5d0
END IF end if
call write_time(output_Nuclei) call write_time(output_Nuclei)
call write_double(output_Nuclei,nuclear_repulsion, & call write_double(output_Nuclei,nuclear_repulsion, &
'Nuclear repulsion energy') 'Nuclear repulsion energy')
IF (disk_access_nuclear_repulsion.EQ.'Write') THEN if (disk_access_nuclear_repulsion.EQ.'Write') then
if (mpi_master) then if (mpi_master) then
call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion) call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion)
endif endif
END IF endif
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ character*(128), element_name, (78)] BEGIN_PROVIDER [ character*(128), element_name, (78)]