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Working read from pycac.out file format

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Alex Selimov 2020-10-16 19:48:06 -04:00
parent dadc1f7a4a
commit 5949f04103
7 changed files with 213 additions and 16 deletions
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69
src/elements.f90
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@ -13,6 +13,8 @@ module elements
character(len=100), allocatable :: type_ele(:) !Element type
integer, allocatable :: size_ele(:), lat_ele(:), sbox_ele(:), tag_ele(:) !Element size
real(kind=dp), allocatable :: r_node(:,:,:,:) !Nodal position array
!Element result data structures
real(kind=8), allocatable :: force_node(:,:,:,:), virial_node(:,:,:,:), energy_node(:,:,:)
integer, save :: ele_num !Number of elements
integer, save :: node_num !Total number of nodes
@ -22,6 +24,8 @@ module elements
integer, allocatable :: sbox_atom(:), tag_atom(:)
real(kind =dp),allocatable :: r_atom(:,:) !atom position
integer :: atom_num=0 !Number of atoms
!Atom result data structures information
real(kind=8), allocatable :: force_atom(:,:), virial_atom(:,:), energy_atom(:)
!Mapping atom type to provided name
character(len=2), dimension(10) :: type_to_name
@ -669,17 +673,17 @@ module elements
esize = size_ele(ie)
select case(iface)
case(1)
pos = (/ real(esize-1,dp)/2.0_dp, real(esize-1,dp)/2.0_dp, -10.0_dp**-2.0_dp /)
pos = (/ real(esize-1,dp)/2.0_dp, real(esize-1,dp)/2.0_dp, -10.0_dp**(-2.0_dp) /)
case(2)
pos = (/ real(esize-1,dp)/2.0_dp, -10.0_dp**-2.0_dp, real(esize-1,dp)/2.0_dp /)
pos = (/ real(esize-1,dp)/2.0_dp, -10.0_dp**(-2.0_dp), real(esize-1,dp)/2.0_dp /)
case(3)
pos = (/ (esize-1)+10.0_dp**-2.0_dp, real(esize-1,dp)/2.0_dp, real(esize-1,dp)/2.0_dp /)
pos = (/ (esize-1)+10.0_dp**(-2.0_dp), real(esize-1,dp)/2.0_dp, real(esize-1,dp)/2.0_dp /)
case(4)
pos = (/ real(esize-1,dp)/2.0_dp, (esize-1)+10.0_dp**-2.0_dp, real(esize-1,dp)/2.0_dp /)
pos = (/ real(esize-1,dp)/2.0_dp, (esize-1)+10.0_dp**(-2.0_dp), real(esize-1,dp)/2.0_dp /)
case(5)
pos = (/ -10.0_dp**-2.0_dp, real(esize-1,dp)/2.0_dp, real(esize-1,dp)/2.0_dp /)
pos = (/ -10.0_dp**(-2.0_dp), real(esize-1,dp)/2.0_dp, real(esize-1,dp)/2.0_dp /)
case(6)
pos = (/ real(esize-1,dp)/2.0_dp, real(esize-1,dp)/2.0_dp, (esize-1)+10.0_dp**-2.0_dp /)
pos = (/ real(esize-1,dp)/2.0_dp, real(esize-1,dp)/2.0_dp, (esize-1)+10.0_dp**(-2.0_dp) /)
end select
!Now transform it to real space and adjust it to the position of the element in the first node.
@ -736,4 +740,57 @@ module elements
end subroutine lattice_map
subroutine alloc_dat_arrays(n,m)
!This subroutine used to provide initial allocation for the atom and element data arrays
integer, intent(in) :: n,m !n-size of element arrays, m-size of atom arrays
integer :: allostat
!Allocate element arrays
if (n > 0) then
allocate(force_node(3,max_basisnum, max_ng_node, n), &
virial_node(6,max_basisnum, max_ng_node, n), &
energy_node(max_basisnum,max_ng_node,n), &
stat=allostat)
if(allostat > 0) then
print *, "Error allocating element data arrays in mode_metric becaus of:", allostat
stop
end if
end if
if (m > 0) then
allocate(force_atom(3, m), &
virial_atom(6, m), &
energy_atom(m), &
stat=allostat)
if(allostat > 0) then
print *, "Error allocating atom data arrays in mode_metric becaus of:", allostat
stop
end if
end if
end subroutine
subroutine add_atom_data(ia, eng, force, virial)
!Function which sets the atom data arrays
integer, intent(in) :: ia
real(kind=dp), intent(in) :: eng, force(3), virial(6)
energy_atom(ia) = eng
force_atom(:,ia) = force(:)
virial_atom(:,ia) = virial(:)
return
end subroutine add_atom_data
subroutine add_element_data(ie, eng, force, virial)
!Function which sets the element data arrays
integer, intent(in) :: ie
real(kind=dp), intent(in) :: eng(max_basisnum, max_ng_node), &
force(3,max_basisnum, max_ng_node), &
virial(6,max_basisnum,max_ng_node)
energy_node(:,:,ie) = eng
force_node(:,:,:,ie) = force
virial_node(:,:,:,ie) = virial
return
end subroutine add_element_data
end module elements