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quantum_package
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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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854
src/Determinants/determinants.irp.f
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File diff suppressed because it is too large Load Diff

12
src/MO_Basis/mos.irp.f
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@ -1,24 +1,24 @@
BEGIN_PROVIDER [ integer, mo_tot_num ]
implicit none
BEGIN_DOC
! Number of MOs
! Number of MOs
END_DOC
logical :: has
PROVIDE ezfio_filename
PROVIDE ezfio_filename
if (mpi_master) then
call ezfio_has_mo_basis_mo_tot_num(has)
endif
IRP_IF MPI
include 'mpif.h'
integer :: ierr
integer :: ierr
call MPI_BCAST( has, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read mo_tot_num with MPI'
endif
IRP_ENDIF
if (.not.has) then
mo_tot_num = ao_ortho_canonical_num
mo_tot_num = ao_ortho_canonical_num
else
if (mpi_master) then
call ezfio_get_mo_basis_mo_tot_num(mo_tot_num)
@ -32,7 +32,7 @@ BEGIN_PROVIDER [ integer, mo_tot_num ]
endif
call write_int(6,mo_tot_num,'mo_tot_num')
ASSERT (mo_tot_num > 0)
END_PROVIDER

157
src/Nuclei/nuclei.irp.f
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@ -7,61 +7,61 @@ BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num,3) ]
PROVIDE ezfio_filename nucl_label nucl_charge
if (mpi_master) then
double precision, allocatable :: buffer(:,:)
nucl_coord = 0.d0
allocate (buffer(nucl_num,3))
buffer = 0.d0
logical :: has
call ezfio_has_nuclei_nucl_coord(has)
if (.not.has) then
print *, irp_here
stop 1
endif
call ezfio_get_nuclei_nucl_coord(buffer)
integer :: i,j
do i=1,3
do j=1,nucl_num
nucl_coord(j,i) = buffer(j,i)
enddo
enddo
deallocate(buffer)
character*(64), parameter :: f = '(A16, 4(1X,F12.6))'
character*(64), parameter :: ft= '(A16, 4(1X,A12 ))'
double precision, parameter :: a0= 0.529177249d0
call write_time(output_Nuclei)
write(output_Nuclei,'(A)') ''
write(output_Nuclei,'(A)') 'Nuclear Coordinates (Angstroms)'
write(output_Nuclei,'(A)') '==============================='
write(output_Nuclei,'(A)') ''
write(output_Nuclei,ft) &
'================','============','============','============','============'
write(output_Nuclei,*) &
' Atom Charge X Y Z '
write(output_Nuclei,ft) &
'================','============','============','============','============'
do i=1,nucl_num
write(output_Nuclei,f) nucl_label(i), nucl_charge(i), &
nucl_coord(i,1)*a0, &
nucl_coord(i,2)*a0, &
nucl_coord(i,3)*a0
enddo
write(output_Nuclei,ft) &
'================','============','============','============','============'
write(output_Nuclei,'(A)') ''
double precision, allocatable :: buffer(:,:)
nucl_coord = 0.d0
allocate (buffer(nucl_num,3))
buffer = 0.d0
logical :: has
call ezfio_has_nuclei_nucl_coord(has)
if (.not.has) then
print *, irp_here
stop 1
endif
call ezfio_get_nuclei_nucl_coord(buffer)
integer :: i,j
do i=1,3
do j=1,nucl_num
nucl_coord(j,i) = buffer(j,i)
enddo
enddo
deallocate(buffer)
character*(64), parameter :: f = '(A16, 4(1X,F12.6))'
character*(64), parameter :: ft= '(A16, 4(1X,A12 ))'
double precision, parameter :: a0= 0.529177249d0
call write_time(output_Nuclei)
write(output_Nuclei,'(A)') ''
write(output_Nuclei,'(A)') 'Nuclear Coordinates (Angstroms)'
write(output_Nuclei,'(A)') '==============================='
write(output_Nuclei,'(A)') ''
write(output_Nuclei,ft) &
'================','============','============','============','============'
write(output_Nuclei,*) &
' Atom Charge X Y Z '
write(output_Nuclei,ft) &
'================','============','============','============','============'
do i=1,nucl_num
write(output_Nuclei,f) nucl_label(i), nucl_charge(i), &
nucl_coord(i,1)*a0, &
nucl_coord(i,2)*a0, &
nucl_coord(i,3)*a0
enddo
write(output_Nuclei,ft) &
'================','============','============','============','============'
write(output_Nuclei,'(A)') ''
endif
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( nucl_coord, 3*nucl_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read nucl_coord with MPI'
endif
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( nucl_coord, 3*nucl_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read nucl_coord with MPI'
endif
IRP_ENDIF
END_PROVIDER
@ -146,29 +146,30 @@ 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 (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
if (disk_access_nuclear_repulsion.EQ.'Read') then
logical :: has
ELSE
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)
@ -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)]