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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@227 c92efa57-630b-4861-b058-cf58834340f0

PW/bp_strings.f90

@@ -0,0 +1,66 @@
+SUBROUTINE kp_strings &
+           ( nppstr,gdir,nrot,s,bg,npk,k1,k2,k3,nk1,nk2,nk3,nks,xk,wk)
+
+#include "machine.h"
+
+!  --- Usage of modules ---
+   USE parameters, ONLY: dp
+
+!  --- No implicit definitions ---
+   IMPLICIT NONE
+
+!  --- Input arguments ---
+   INTEGER , INTENT(IN) :: k1
+   INTEGER , INTENT(IN) :: k2
+   INTEGER , INTENT(IN) :: k3
+   INTEGER , INTENT(IN) :: nk1
+   INTEGER , INTENT(IN) :: nk2
+   INTEGER , INTENT(IN) :: nk3
+   INTEGER , INTENT(IN) :: nppstr
+   INTEGER , INTENT(IN) :: npk
+   INTEGER , INTENT(IN) :: nrot
+   INTEGER , INTENT(IN) :: gdir
+   INTEGER , INTENT(IN) :: s(3,3,48)
+   REAL(dp) , INTENT(IN) :: bg(3,3)
+
+!  --- Output arguments ---
+   INTEGER , INTENT(OUT) :: nks
+   REAL(dp), INTENT(OUT) :: xk(3,npk)
+   REAL(dp), INTENT(OUT) :: wk(npk)
+
+!  --- Internal definitions ---
+   INTEGER :: ipar
+   INTEGER :: iort
+   INTEGER :: kindex
+   INTEGER :: nkpol
+   REAL(dp) :: dk
+   REAL(dp) :: xk0(3,npk)
+   REAL(dp) :: wk0(npk)
+
+!  --- Generate a k-point grid in the two dimensions other than gdir ---
+   IF (gdir == 1) THEN
+      CALL kpoint_grid(nrot,s,bg,npk,k1,k2,k3,1,nk2,nk3,nks,xk0,wk0) 
+   ELSE IF (gdir == 2) THEN
+      CALL kpoint_grid(nrot,s,bg,npk,k1,k2,k3,nk1,1,nk3,nks,xk0,wk0) 
+   ELSE IF (gdir == 3) THEN
+      CALL kpoint_grid(nrot,s,bg,npk,k1,k2,k3,nk1,nk2,1,nks,xk0,wk0) 
+   ELSE
+      CALL errore('kp_strings','gdir different from 1, 2, or 3',1)
+   END IF
+
+!  --- Generate a string of k-points for every k-point in the 2D grid ---
+   kindex=0
+   dk=1.0_dp/REAL(nppstr-1,dp)
+   DO iort=1,nks
+      DO ipar=1,nppstr
+         kindex=kindex+1
+         xk(1,kindex)=xk0(1,iort)
+         xk(2,kindex)=xk0(2,iort)
+         xk(3,kindex)=xk0(3,iort)
+         xk(gdir,kindex)=REAL(ipar-1,dp)*dk
+         wk(kindex)=wk0(iort)/REAL(nppstr,dp)
+      END DO
+   END DO
+   nks=nks*nppstr
+
+END SUBROUTINE kp_strings