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Minor changes to SLWF+C logic in parameters.F90 #205

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Oct 8, 2018
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Minor changes to SLWF+C logic in parameters.F90 #205

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4db818a
Minor changes to SLWF+C logic in parameters.F90 to better handle tric…
Oct 8, 2018
4a8d8b8
Further changes to the logic in parameters.F90 for the SLWF+C method.…
Oct 8, 2018
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113 changes: 63 additions & 50 deletions src/parameters.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -809,10 +809,15 @@ subroutine param_read()
slwf_constrain = .false.
call param_get_keyword('slwf_constrain', found, l_value=slwf_constrain)
if (found .and. slwf_constrain) then
allocate (ccentres_frac(num_wann, 3), stat=ierr)
if (ierr /= 0) call io_error('Error allocating ccentres_frac in param_get_centre_constraints')
allocate (ccentres_cart(num_wann, 3), stat=ierr)
if (ierr /= 0) call io_error('Error allocating ccentres_cart in param_get_centre_constraints')
if (selective_loc) then
allocate (ccentres_frac(num_wann, 3), stat=ierr)
if (ierr /= 0) call io_error('Error allocating ccentres_frac in param_get_centre_constraints')
allocate (ccentres_cart(num_wann, 3), stat=ierr)
if (ierr /= 0) call io_error('Error allocating ccentres_cart in param_get_centre_constraints')
else
write (stdout, *) ' No selective localisation requested. Ignoring constraints on centres'
slwf_constrain = .false.
end if
end if

slwf_lambda = 1.0_dp
Expand Down Expand Up @@ -1963,13 +1968,14 @@ subroutine param_read()
scdm_sigma = 1._dp
scdm_entanglement = 0
call param_get_keyword('scdm_proj', found, l_value=scdm_proj)
!if(found .and. allocated(proj_site)) &
! call io_error('Error: Can not specify projections and scdm_proj=true at the same time.')
if (found .and. scdm_proj .and. spinors) &
call io_error('Error: SCDM method is not compatible with spinors yet.')
if (found .and. scdm_proj .and. guiding_centres) &
call io_error('Error: guiding_centres is not compatible with the SCDM method yet.')
!if(found_fermi_energy) scdm_mu = fermi_energy
if (found .and. scdm_proj) then
if (spinors) &
call io_error('Error: SCDM method is not compatible with spinors yet.')
if (guiding_centres) &
call io_error('Error: guiding_centres is not compatible with the SCDM method yet.')
if (slwf_constrain) &
call io_error('Error: constrained centres are not compatible with the SCDM method yet.')
end if

call param_get_keyword('scdm_entanglement', found, c_value=ctmp)
if (found) then
Expand Down Expand Up @@ -2159,28 +2165,35 @@ subroutine param_read()
call io_error('param_read: Guiding centres requested, but no projection block found')
! check to see that there are no unrecognised keywords
if (found) then
! if (scdm_proj) then
! call io_error('param_read: Can not specify the projection block and scdm_proj=true at the same time.')
! else
call param_get_projections
! end if
end if

! Constrained centres
call param_get_block_length('slwf_centres', found, i_temp)
if (found) then
if (selective_loc .and. slwf_constrain .and. allocated(proj_site)) then
if (scdm_proj) call io_error('Error: Selective localisation with constrains is not compatible with SCDM.')
! Centre constraints block
if (slwf_constrain) then
! Allocate array for constrained centres
call param_get_centre_constraints
else
call io_error('Error: <slwf_centres> block found, but either no slwf_num or &
& slwf_constrain=false or &
& no projection_block specified.')
write (stdout, '(a)') ' slwf_constrain set to false. Ignoring <slwf_centres> block '
end if
! Check that either projections or constrained centres are specified if slwf_constrain=.true.
elseif (.not. found) then
if (slwf_constrain) then
if (.not. allocated(proj_site)) then
call io_error('Error: slwf_constrain = true, but neither &
& <slwf_centre> block nor &
& <projection_block> are specified.')
else
! Allocate array for constrained centres
call param_get_centre_constraints
end if
end if
else
if (selective_loc .and. slwf_constrain .and. allocated(proj_site)) &
write (stdout, '(a)') 'No slwf_centres block requested. Desired centres for SLWF same as projection centres'
end if
! Warning
if (slwf_constrain .and. allocated(proj_site) .and. .not. found) &
& write (stdout, '(a)') ' Warning: No <slwf_centres> block found, but slwf_constrain set to true. &
& Desired centres for SLWF same as projection centres.'

302 continue

Expand Down Expand Up @@ -2445,7 +2458,7 @@ function get_smearing_index(string, keyword)

end function get_smearing_index

!===================================================================
!===================================================================
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Interesting that this indentation changed... I wasn't expecting this to happen.

subroutine param_uppercase
!===================================================================
! !
Expand Down Expand Up @@ -2488,7 +2501,7 @@ subroutine param_uppercase

end subroutine param_uppercase

!===================================================================
!===================================================================
subroutine param_write
!==================================================================!
! !
Expand Down Expand Up @@ -2546,8 +2559,8 @@ subroutine param_write
do nsp = 1, num_species
do nat = 1, atoms_species_num(nsp)
write (stdout, '(1x,a1,1x,a2,1x,i3,3F10.5,3x,a1,1x,3F10.5,4x,a1)') &
& '|', atoms_symbol(nsp), nat, atoms_pos_frac(:, nat, nsp),&
& '|', atoms_pos_cart(:, nat, nsp)*lenconfac, '|'
& '|', atoms_symbol(nsp), nat, atoms_pos_frac(:, nat, nsp),&
& '|', atoms_pos_cart(:, nat, nsp)*lenconfac, '|'
end do
end do
write (stdout, '(1x,a)') '*----------------------------------------------------------------------------*'
Expand All @@ -2562,7 +2575,7 @@ subroutine param_write
write (stdout, '(1x,a)') '+----------------------------------------------------------------------------+'
do i = 1, slwf_num
write (stdout, '(1x,a1,2x,i3,2x,3F10.5,3x,a1,1x,3F10.5,4x,a1)') &
& '|', i, ccentres_frac(i, :), '|', wannier_centres(:, i), '|'
& '|', i, ccentres_frac(i, :), '|', wannier_centres(:, i), '|'
end do
write (stdout, '(1x,a)') '*----------------------------------------------------------------------------*'
end if
Expand All @@ -2577,7 +2590,7 @@ subroutine param_write
write (stdout, '(1x,a)') '+----------------------------------------------------------------------------+'
do nsp = 1, num_proj
write (stdout, '(1x,a1,3(1x,f5.2),1x,i2,1x,i2,1x,i2,3(1x,f6.3),3(1x,f6.3),2x,f4.1,1x,a1)')&
& '|', proj_site(1, nsp), proj_site(2, nsp), &
& '|', proj_site(1, nsp), proj_site(2, nsp), &
proj_site(3, nsp), proj_l(nsp), proj_m(nsp), proj_radial(nsp), &
proj_z(1, nsp), proj_z(2, nsp), proj_z(3, nsp), proj_x(1, nsp), &
proj_x(2, nsp), proj_x(3, nsp), proj_zona(nsp), '|'
Expand Down Expand Up @@ -2822,7 +2835,7 @@ subroutine param_write

end subroutine param_write

!===================================================================
!===================================================================
subroutine param_postw90_write
!==================================================================!
! !
Expand Down Expand Up @@ -2878,8 +2891,8 @@ subroutine param_postw90_write
do nsp = 1, num_species
do nat = 1, atoms_species_num(nsp)
write (stdout, '(1x,a1,1x,a2,1x,i3,3F10.5,3x,a1,1x,3F10.5,4x,a1)') &
& '|', atoms_symbol(nsp), nat, atoms_pos_frac(:, nat, nsp),&
& '|', atoms_pos_cart(:, nat, nsp)*lenconfac, '|'
& '|', atoms_symbol(nsp), nat, atoms_pos_frac(:, nat, nsp),&
& '|', atoms_pos_cart(:, nat, nsp)*lenconfac, '|'
end do
end do
write (stdout, '(1x,a)') '*----------------------------------------------------------------------------*'
Expand Down Expand Up @@ -3359,7 +3372,7 @@ subroutine param_write_header

end subroutine param_write_header

!==================================================================!
!==================================================================!
subroutine param_dealloc
!==================================================================!
! !
Expand Down Expand Up @@ -3586,7 +3599,7 @@ end subroutine param_dealloc
!~
! $ end subroutine param_read_um

!=================================================!
!=================================================!
subroutine param_write_chkpt(chkpt)
!=================================================!
!! Write checkpoint file
Expand Down Expand Up @@ -3646,7 +3659,7 @@ subroutine param_write_chkpt(chkpt)

end subroutine param_write_chkpt

!=================================================!
!=================================================!
subroutine param_read_chkpt()
!=================================================!
!! Read checkpoint file
Expand Down Expand Up @@ -3799,7 +3812,7 @@ subroutine param_read_chkpt()

end subroutine param_read_chkpt

!===========================================================!
!===========================================================!
subroutine param_chkpt_dist
!===========================================================!
! !
Expand Down Expand Up @@ -3867,7 +3880,7 @@ subroutine param_chkpt_dist

end subroutine param_chkpt_dist

!=======================================!
!=======================================!
subroutine param_in_file
!=======================================!
!! Load the *.win file into a character
Expand Down Expand Up @@ -3942,7 +3955,7 @@ subroutine param_in_file

end subroutine param_in_file

!===========================================================================!
!===========================================================================!
subroutine param_get_keyword(keyword, found, c_value, l_value, i_value, r_value)
!===========================================================================!
! !
Expand Down Expand Up @@ -4015,7 +4028,7 @@ subroutine param_get_keyword(keyword, found, c_value, l_value, i_value, r_value)

end subroutine param_get_keyword

!=========================================================================================!
!=========================================================================================!
subroutine param_get_keyword_vector(keyword, found, length, c_value, l_value, i_value, r_value)
!=========================================================================================!
! !
Expand Down Expand Up @@ -4082,7 +4095,7 @@ subroutine param_get_keyword_vector(keyword, found, length, c_value, l_value, i_

end subroutine param_get_keyword_vector

!========================================================!
!========================================================!
subroutine param_get_vector_length(keyword, found, length)
!======================================================!
! !
Expand Down Expand Up @@ -4146,7 +4159,7 @@ subroutine param_get_vector_length(keyword, found, length)

end subroutine param_get_vector_length

!==============================================================================================!
!==============================================================================================!
subroutine param_get_keyword_block(keyword, found, rows, columns, c_value, l_value, i_value, r_value)
!==============================================================================================!
! !
Expand Down Expand Up @@ -4285,7 +4298,7 @@ subroutine param_get_keyword_block(keyword, found, rows, columns, c_value, l_val

end subroutine param_get_keyword_block

!=====================================================!
!=====================================================!
subroutine param_get_block_length(keyword, found, rows, lunits)
!=====================================================!
! !
Expand Down Expand Up @@ -4393,7 +4406,7 @@ subroutine param_get_block_length(keyword, found, rows, lunits)

end subroutine param_get_block_length

!===================================!
!===================================!
subroutine param_get_atoms(lunits)
!===================================!
! !
Expand Down Expand Up @@ -4566,7 +4579,7 @@ subroutine param_get_atoms(lunits)

end subroutine param_get_atoms

!=====================================================!
!=====================================================!
subroutine param_lib_set_atoms(atoms_label_tmp, atoms_pos_cart_tmp)
!=====================================================!
! !
Expand Down Expand Up @@ -4657,7 +4670,7 @@ subroutine param_lib_set_atoms(atoms_label_tmp, atoms_pos_cart_tmp)

end subroutine param_lib_set_atoms

!====================================================================!
!====================================================================!
subroutine param_get_range_vector(keyword, found, length, lcount, i_value)
!====================================================================!
!! Read a range vector eg. 1,2,3,4-10 or 1 3 400:100
Expand Down Expand Up @@ -4853,7 +4866,7 @@ subroutine param_get_centre_constraint_from_column(column, start, finish, wann,
column = column + 1
end subroutine param_get_centre_constraint_from_column

!===================================!
!===================================!
subroutine param_get_projections
!===================================!
! !
Expand Down Expand Up @@ -5468,7 +5481,7 @@ subroutine param_get_projections

end subroutine param_get_projections

!===================================!
!===================================!
subroutine param_get_keyword_kpath
!===================================!
! !
Expand Down Expand Up @@ -5541,7 +5554,7 @@ subroutine param_get_keyword_kpath

end subroutine param_get_keyword_kpath

!===========================================!
!===========================================!
subroutine param_memory_estimate
!===========================================!
! !
Expand Down Expand Up @@ -5791,7 +5804,7 @@ subroutine param_memory_estimate
return
end subroutine param_memory_estimate

!===========================================================!
!===========================================================!
subroutine param_dist
!===========================================================!
! !
Expand Down