Rename parameter and revised for guiding centres

wannier-developers · Apr 15, 2024 · 3340d7a · 3340d7a
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diff --git a/docs/docs/user_guide/wannier90/parameters.md b/docs/docs/user_guide/wannier90/parameters.md
@@ -151,7 +151,7 @@ physical value, L for a logical value and S for a text string.
 |   num_print_cycles    |  I   | Control frequency of printing                                                                                    |
 |      write_r2mn       |  L   | Write matrix elements of $r^2$ between WF to file                                                                |
 |    guiding_centres    |  L   | Use guiding centres                                                                                              |
-|    mv_functional    |  L   | If `true`, use Marzari-Vanderbilt functional and if `false`, use Stengel-Spaldin functional                                                                                              |
+|    use_ss_functional    |  L   | If `true`, use Stengel-Spaldin functional and if `false`, use Marzari-Vanderbilt functional                                                                                              |
 |   num_guide_cycles    |  I   | Frequency of guiding centres                                                                                     |
 |   num_no_guide_iter   |  I   | The number of iterations after which guiding centres are used                                                    |
 |     trial_step \*     |  R   | The trial step length for the parabolic line search during the minimisation of $\Omega$                          |
@@ -947,15 +947,18 @@ not possible if an explicit projection block is not defined).
 
 The default value is `false`.
 
-### `logical :: mv_functional`
+### `logical :: use_ss_functional`
 
-If `true`, use Marzari-Vanderbilt functional and if `false`, use Stengel-Spaldin functional.
+If `true`, use Stengel-Spaldin spread functional and if `false`,
+use Marzari-Vanderbilt spread functional.
 
-Both functionals converge to the same behavior if infinitely fine grid is used. Both of them are translationally invariant, but only Stengel-Spaldin functional is size consistent.
+Both functionals converge to the same behavior if infinitely fine grid is used.
+Both of them are translationally invariant,
+but only Stengel-Spaldin functional is size consistent.
 
 For more information, refer to Phys. Rev. B 73, 075121.
 
-The default value is `true`.
+The default value is `false`.
 
 ### `integer :: num_guide_cycles`
 

diff --git a/src/readwrite.F90 b/src/readwrite.F90
@@ -965,7 +965,7 @@ subroutine w90_readwrite_clear_keywords(settings, comm)
     call w90_readwrite_get_keyword(settings, 'num_shells', found, error, comm)
     call w90_readwrite_get_keyword(settings, 'num_valence_bands', found, error, comm)
     call w90_readwrite_get_keyword(settings, 'num_wann', found, error, comm)
-    call w90_readwrite_get_keyword(settings, 'mv_functional', found, error, comm)
+    call w90_readwrite_get_keyword(settings, 'use_ss_functional', found, error, comm)
     call w90_readwrite_get_keyword(settings, 'one_dim_axis', found, error, comm)
     call w90_readwrite_get_keyword(settings, 'optimisation', found, error, comm)
     call w90_readwrite_get_keyword(settings, 'postproc_setup', found, error, comm)

diff --git a/src/wannier90_readwrite.F90 b/src/wannier90_readwrite.F90
@@ -713,8 +713,8 @@ subroutine w90_wannier90_readwrite_read_wannierise(settings, wann_control, num_w
                                    l_value=wann_control%guiding_centres%enable)
     if (allocated(error)) return
 
-    call w90_readwrite_get_keyword(settings, 'mv_functional', found, error, comm, &
-                                   l_value=wann_control%mv_functional)
+    call w90_readwrite_get_keyword(settings, 'use_ss_functional', found, error, comm, &
+                                   l_value=wann_control%use_ss_functional)
     if (allocated(error)) return
 
     call w90_readwrite_get_keyword(settings, 'num_guide_cycles', found, error, comm, &

diff --git a/src/wannier90_types.F90 b/src/wannier90_types.F90
@@ -182,7 +182,7 @@ module w90_wannier90_types
     real(kind=dp) :: conv_tol = 1.0e-10_dp
     integer :: conv_window
     type(guiding_centres_type) :: guiding_centres
-    logical :: mv_functional = .true.
+    logical :: use_ss_functional = .false.
     real(kind=dp) :: fixed_step = -999.0_dp
     real(kind=dp) :: trial_step = 2.0_dp
     logical :: precond = .false.

diff --git a/src/wannierise.F90 b/src/wannierise.F90
diff --git a/test-suite/tests/testw90_example34_2/silicon.win b/test-suite/tests/testw90_example34_2/silicon.win
@@ -11,7 +11,7 @@ num_print_cycles =   10
 
 length_unit      =  bohr
 
-mv_functional = .false.
+use_ss_functional = .true.
 
 begin projections
 !! !! Bond-centred s-orbitals

diff --git a/tutorials/tutorial34/Marzari-Vanderbilt/silicon.win b/tutorials/tutorial34/Marzari-Vanderbilt/silicon.win
@@ -9,7 +9,7 @@ num_print_cycles =   10
 
 length_unit      =  bohr
 
-mv_functional = .true.
+use_ss_functional = .false.
 
 begin projections
 !! !! Bond-centred s-orbitals

diff --git a/tutorials/tutorial34/Stengel-Spaldin/silicon.win b/tutorials/tutorial34/Stengel-Spaldin/silicon.win
@@ -9,7 +9,7 @@ num_print_cycles =   10
 
 length_unit      =  bohr
 
-mv_functional = .false.
+use_ss_functional = .true.
 
 begin projections
 !! !! Bond-centred s-orbitals