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Code Issues Releases Wiki Activity

Fix MPI

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This commit is contained in:
Anthony Scemama 2017-12-19 11:54:20 +01:00
parent 17e0518410
commit d031148512
1 changed files with 52 additions and 67 deletions
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113
src/Nuclei/nuclei.irp.f
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@ -146,75 +146,60 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
END_DOC
PROVIDE mpi_master nucl_coord nucl_charge nucl_num
if (mpi_master) then
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
call ezfio_get_nuclei_nuclear_repulsion(nuclear_repulsion)
else
print *, 'nuclei/nuclear_repulsion not found in EZFIO file'
stop 1
endif
print*, 'Read nuclear_repulsion'
endif
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( nuclear_repulsion, 1, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read nuclear_repulsion with MPI'
endif
IRP_ENDIF
else
integer :: k,l
double precision :: Z12, r2, x(3)
nuclear_repulsion = 0.d0
do l = 1, nucl_num
do k = 1, nucl_num
if(k == l) then
cycle
endif
Z12 = nucl_charge(k)*nucl_charge(l)
x(1) = nucl_coord(k,1) - nucl_coord(l,1)
x(2) = nucl_coord(k,2) - nucl_coord(l,2)
x(3) = nucl_coord(k,3) - nucl_coord(l,3)
r2 = x(1)*x(1) + x(2)*x(2) + x(3)*x(3)
nuclear_repulsion += Z12/dsqrt(r2)
enddo
enddo
nuclear_repulsion *= 0.5d0
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 (mpi_master) then
call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion)
if (mpi_master) then
call ezfio_has_nuclei_nuclear_repulsion(has)
if (has) then
call ezfio_get_nuclei_nuclear_repulsion(nuclear_repulsion)
else
print *, 'nuclei/nuclear_repulsion not found in EZFIO file'
stop 1
endif
print*, 'Read nuclear_repulsion'
endif
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( nuclear_repulsion, 1, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read nuclear_repulsion with MPI'
endif
IRP_ENDIF
endif
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( element_name, size(element_name)*4, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read element_name with MPI'
endif
call MPI_BCAST( element_mass, size(element_mass), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read element_name with MPI'
endif
IRP_ENDIF
else
integer :: k,l
double precision :: Z12, r2, x(3)
nuclear_repulsion = 0.d0
do l = 1, nucl_num
do k = 1, nucl_num
if(k == l) then
cycle
endif
Z12 = nucl_charge(k)*nucl_charge(l)
x(1) = nucl_coord(k,1) - nucl_coord(l,1)
x(2) = nucl_coord(k,2) - nucl_coord(l,2)
x(3) = nucl_coord(k,3) - nucl_coord(l,3)
r2 = x(1)*x(1) + x(2)*x(2) + x(3)*x(3)
nuclear_repulsion += Z12/dsqrt(r2)
enddo
enddo
nuclear_repulsion *= 0.5d0
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 (mpi_master) then
call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion)
endif
endif
END_PROVIDER