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Add support for cDFT defining atom index in the files #419

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7 changes: 7 additions & 0 deletions src/cdft_data_module.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -47,6 +47,13 @@ module cdft_data
end type atom_list
type(atom_list), dimension(:), allocatable :: cDFT_AtomList

character(len=80) :: cDFT_AtomIndexFile
character(len=80) :: cDFT_block_line
integer :: io_cDFT
integer :: cDFT_current_atom_idx
integer :: cDFT_k
integer :: cDFT_dash_pos, cDFT_num_start, cDFT_num_end

!!***


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26 changes: 23 additions & 3 deletions src/cdft_module.f90
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Expand Up @@ -73,6 +73,9 @@ subroutine init_cdft
implicit none

integer :: i, j, stat, spin
character(len=10) :: k_str
character(len=10) :: ni_in_cell_str
logical, dimension(:), allocatable :: cDFT_AtomMask

if (cDFT_NumberAtomGroups > 2) then
call cq_abort("Maximum of two groups permitted for cDFT (for &
Expand All @@ -98,15 +101,32 @@ subroutine init_cdft
ni_in_cell)
flag_cdft_atom = 0
allocate(bwgrid(maxngrid, cDFT_NumberAtomGroups), STAT=stat)
allocate(cDFT_AtomMask(ni_in_cell))
cDFT_AtomMask = .false.
do i = 1, cDFT_NumberAtomGroups
if (inode == ionode .AND. iprint_SC >= 0) &
write (io_lun, fmt='(6x,"cDFT Atom Group ",i4," Target: ",f12.5)') &
i, cDFT_Target(i)
do j = 1, cDFT_NAtoms(i)
flag_cdft_atom(cDFT_AtomList(i)%Numbers(j)) = i
if (inode == ionode .AND. iprint_SC > 1) &
write (io_lun, fmt='(4x,"Atom ",2i8)') &
j, cDFT_AtomList(i)%Numbers(j)
if (inode == ionode .AND. iprint_SC > 1) then
cDFT_k = cDFT_AtomList(i)%Numbers(j)
write (io_lun, fmt='(4x,"Atom ",2i8)') j, cDFT_k
if (cDFT_k > ni_in_cell) then
write (unit=k_str, fmt='(I10)') cDFT_k
write (unit=ni_in_cell_str, fmt='(I10)') ni_in_cell
call cq_abort('Atom index ' // trim(adjustl(k_str)) // &
' has exceeded total atoms (' // &
trim(adjustl(ni_in_cell_str)) // ').')
end if
if (cDFT_AtomMask(cDFT_k)) then
write (io_lun, fmt='(2x, "Duplicate atom index found:", i6)') &
cDFT_k
call cq_abort('Duplicate atom index detected.')
else
cDFT_AtomMask(cDFT_k) = .true.
end if
end if
enddo
end do
allocate(matHzero(nspin), STAT=stat)
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76 changes: 68 additions & 8 deletions src/initial_read_module.f90
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Expand Up @@ -940,11 +940,13 @@ subroutine read_input(start, start_L, titles, vary_mu,&
TimersWriteOut, BackTraceOn
use input_module, only: load_input, input_array, block_start, &
block_end, fdf_boolean, fdf_integer, fdf_double, fdf_string, &
fdf_block, fdf_defined, leqi, io_assign, fdf_endblock
fdf_block, fdf_defined, leqi, io_assign, fdf_endblock, io_close
use cdft_data, only: cDFT_Type, cDFT_MaxIterations, cDFT_NAtoms, &
cDFT_Target, cDFT_Tolerance, &
cDFT_NumberAtomGroups, cDFT_AtomList, &
cDFT_BlockLabel
cDFT_BlockLabel, cDFT_AtomIndexFile, cDFT_block_line, &
cDFT_dash_pos, cDFT_num_start, cDFT_num_end, &
cDFT_current_atom_idx, cDFT_k, io_cDFT
use sfc_partitions_module, only: n_parts_user, average_atomic_diameter, gap_threshold
use XLBOMD_module, only: XLInitFreq,kappa
use mult_module, only: maxiter_Dissipation, InitAtomicDistance_max, &
Expand Down Expand Up @@ -1838,9 +1840,38 @@ subroutine read_input(start, start_L, titles, vary_mu,&
do i=1,cDFT_NumberAtomGroups
if(fdf_block(cDFT_BlockLabel(i))) then
allocate(cDFT_AtomList(i)%Numbers(cDFT_NAtoms(i)))
do j=1,cDFT_NAtoms(i)
read(unit=input_array(block_start+j-1),fmt=*) cDFT_AtomList(i)%Numbers(j)
enddo
cDFT_AtomIndexFile=fdf_string(80,'cDFT.AtomIndexFile',def)
if(leqi(def,cDFT_AtomIndexFile)) &
call cq_abort("Must define cDFT.AtomIndexFile.")
call io_assign(io_cDFT)
open(unit=io_cDFT,file=cDFT_AtomIndexFile,iostat=stat,status='old')
if(stat/=0) &
call cq_abort("Failed to open cDFT.AtomIndexFile: " // &
trim(cDFT_AtomIndexFile), stat)
cDFT_current_atom_idx=0
do
read(unit=io_cDFT,fmt='(A)',iostat=stat) cDFT_block_line
if(stat<0) exit
if(stat>0) cycle
if (trim(cDFT_block_line)=='' .or. cDFT_block_line(1:1)=='#') cycle
cDFT_dash_pos=index(cDFT_block_line,'-')
if(cDFT_dash_pos==0) then
read(unit=cDFT_block_line,fmt=*) cDFT_num_start
cDFT_num_end=cDFT_num_start
else
read(unit=cDFT_block_line(:cDFT_dash_pos-1),fmt=*) cDFT_num_start
read(unit=cDFT_block_line(cDFT_dash_pos+1:),fmt=*) cDFT_num_end
end if
do cDFT_k=cDFT_num_start, cDFT_num_end
cDFT_current_atom_idx=cDFT_current_atom_idx+1
if (cDFT_current_atom_idx>cDFT_NAtoms(i)) &
call cq_abort('The defined atom indexes are too much.')
cDFT_AtomList(i)%Numbers(cDFT_current_atom_idx)=cDFT_k
end do
end do
call io_close(io_cDFT)
if (cDFT_current_atom_idx<cDFT_NAtoms(i)) &
call cq_abort('The defined atom indexes are not enough.')
else
call cq_abort('cDFT block not defined: '//cDFT_BlockLabel(i))
end if
Expand Down Expand Up @@ -1890,9 +1921,38 @@ subroutine read_input(start, start_L, titles, vary_mu,&
do i=1,cDFT_NumberAtomGroups
if(fdf_block(cDFT_BlockLabel(i))) then
allocate(cDFT_AtomList(i)%Numbers(cDFT_NAtoms(i)))
do j=1,cDFT_NAtoms(i)
read(unit=input_array(block_start+j-1),fmt=*) cDFT_AtomList(i)%Numbers(j)
enddo
cDFT_AtomIndexFile=fdf_string(80,'cDFT.AtomIndexFile',def)
if(leqi(def,cDFT_AtomIndexFile)) &
call cq_abort("Must define cDFT.AtomIndexFile.")
call io_assign(io_cDFT)
open(unit=io_cDFT,file=cDFT_AtomIndexFile,iostat=stat,status='old')
if(stat/=0) &
call cq_abort("Failed to open cDFT.AtomIndexFile: " // &
trim(cDFT_AtomIndexFile), stat)
cDFT_current_atom_idx=0
do
read(unit=io_cDFT,fmt='(A)',iostat=stat) cDFT_block_line
if(stat<0) exit
if(stat>0) cycle
if (trim(cDFT_block_line)=='' .or. cDFT_block_line(1:1)=='#') cycle
cDFT_dash_pos=index(cDFT_block_line,'-')
if(cDFT_dash_pos==0) then
read(unit=cDFT_block_line,fmt=*) cDFT_num_start
cDFT_num_end=cDFT_num_start
else
read(unit=cDFT_block_line(:cDFT_dash_pos-1),fmt=*) cDFT_num_start
read(unit=cDFT_block_line(cDFT_dash_pos+1:),fmt=*) cDFT_num_end
end if
do cDFT_k=cDFT_num_start,cDFT_num_end
cDFT_current_atom_idx=cDFT_current_atom_idx+1
if (cDFT_current_atom_idx>cDFT_NAtoms(i)) &
call cq_abort('The defined atom indexes are too much.')
cDFT_AtomList(i)%Numbers(cDFT_current_atom_idx)=cDFT_k
end do
end do
call io_close(io_cDFT)
if (cDFT_current_atom_idx<cDFT_NAtoms(i)) &
call cq_abort('The defined atom indexes are not enough.')
else
call cq_abort('cDFT block not defined: '//cDFT_BlockLabel(i))
end if
Expand Down