Moved nmr_macroscopic shape into the input

apsi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3708 c92efa57-630b-4861-b058-cf58834340f0

GIPAW/compute_sigma.f90

@@ -16,10 +16,11 @@ SUBROUTINE compute_sigma_bare(chi_bare, sigma_bare)
   USE gvect,                ONLY : ngm, gstart, nr1, nr2, nr3, nrx1, nrx2, &
                                    nrx3, nrxx, nl, nlm, g, gg, ecutwfc, gcutm
   USE ions_base,            ONLY : nat, tau, atm, ityp
-  USE io_global,       ONLY : stdout
-  USE symme,     ONLY : s, nsym, irt
+  USE io_global,            ONLY : stdout
+  USE symme,                ONLY : s, nsym, irt
   USE pwcom
-  USE gipaw_module
+  USE gipaw_module,         ONLY : use_nmr_macroscopic_shape, &
+                                   nmr_macroscopic_shape, b_ind
 
   ! Arguments
   REAL(DP), INTENT(IN) :: chi_bare(3,3)
@@ -27,16 +28,8 @@ SUBROUTINE compute_sigma_bare(chi_bare, sigma_bare)
   
   ! Local
   integer :: na, ig
-  real(dp) :: macroscopic_shape(3,3)
   real(dp) :: arg, tr_sigma
   complex(dp) :: tmp_sigma(3,3)
-
-  macroscopic_shape(:,:) = 2.0_dp/3.0_dp
-  ! like in paratec:
-  macroscopic_shape(:,:) = 0.0_dp
-  do na = 1, 3 
-    macroscopic_shape(na,na) = 2.0_dp/3.0_dp
-  enddo
   
   write(stdout,'(5X,''NMR chemical bare shifts in ppm:'')')
   write(stdout,*)
@@ -50,13 +43,13 @@ SUBROUTINE compute_sigma_bare(chi_bare, sigma_bare)
            + b_ind(ig,:,:) * cmplx(cos(arg),sin(arg))
     enddo
     
-#if 1
-    ! this is the G = 0 term
-    if (gstart == 2) then
-       tmp_sigma(:,:) = tmp_sigma(:,:) &
-            - (4.0_dp*pi) * macroscopic_shape(:,:) * chi_bare(:,:) !*TMPTMPTMP
+    if ( use_nmr_macroscopic_shape ) then
+       ! this is the G = 0 term
+       if (gstart == 2) then
+          tmp_sigma(:,:) = tmp_sigma(:,:) &
+               - (4.0_dp*pi) * nmr_macroscopic_shape(:,:) * chi_bare(:,:)
+       end if
     end if
-#endif
     
     sigma_bare(:,:,na) = real(tmp_sigma(:,:))
   enddo

GIPAW/gipaw_module.f90

@@ -22,37 +22,37 @@ MODULE gipaw_module
   
   ! speed of light in atomic units: c = 1/alpha
   !REAL(DP), PARAMETER :: c = 137.03599911d0
-
+  
   ! avogadro number
   REAL(DP), PARAMETER :: avogadro = 6.022142e23_dp
-
+  
   ! number of occupied bands at each k-point
   INTEGER :: nbnd_occ(npk)
-
+  
   ! alpha shift of the projector on the valence wfcs
   REAL(DP) :: alpha_pv
-
+  
   ! eigenvalues and eigenfunctions at k+q
   COMPLEX(DP), ALLOCATABLE :: evq(:,:)
-
+  
   ! induced current (bare term) and induced magnetic field
   REAL(DP), ALLOCATABLE :: j_bare(:,:,:,:), b_ind_r(:,:,:)
-
+  
   ! induced magnetic field in reciprocal space
   COMPLEX(DP), ALLOCATABLE :: b_ind(:,:,:)
-
+  
   ! convergence threshold for diagonalizationa and greenfunction
   REAL(DP) :: conv_threshold
   
   ! q for the perturbation (in bohrradius^{-1})
   REAL(DP) :: q_gipaw
-
+  
   ! q for the EFG
   REAL(DP) :: q_efg ( ntypx )
   
   ! verbosity
   INTEGER :: iverbosity
-
+  
   ! job: nmr, g_tensor, efg, hyperfine
   CHARACTER(80) :: job
   
@@ -62,6 +62,10 @@ MODULE gipaw_module
   ! for plotting the induced current and induced field
   CHARACTER(80) :: filcurr, filfield
   
+  ! macroscopic shape for the NMR
+  LOGICAL :: use_nmr_macroscopic_shape
+  REAL(DP) :: nmr_macroscopic_shape ( 3, 3 )
+  
   !<apsi>
   CHARACTER(256) :: file_reconstruction ( ntypx )
   LOGICAL :: read_recon_in_paratec_fmt
@@ -104,7 +108,8 @@ CONTAINS
     NAMELIST /inputgipaw/ job, prefix, tmp_dir, conv_threshold, &
                          q_gipaw, iverbosity, filcurr, filfield, &
                          read_recon_in_paratec_fmt, &
-                         file_reconstruction
+                         file_reconstruction, use_nmr_macroscopic_shape, &
+                         nmr_macroscopic_shape
     
     if ( .not. ionode ) goto 400
     
@@ -118,6 +123,7 @@ CONTAINS
     filfield = ''
     read_recon_in_paratec_fmt = .FALSE.
     file_reconstruction ( : ) = " "
+    nmr_macroscopic_shape = 2.0_dp / 3.0_dp
     
     read( 5, inputgipaw, err = 200, iostat = ios )