Merge lp:~nickpapior/siesta/4.0-xc-np into lp:~albertog/siesta/4.0-xc

[Nick Papior]

Removed unnecessary comments.

No logic is changed in the code.

[Alberto Garcia (albertog)]

OK. Approved.

review: Approve

=== modified file 'Src/SiestaXC/ggaxc.f'
--- Src/SiestaXC/ggaxc.f	2017-06-30 14:45:53 +0000
+++ Src/SiestaXC/ggaxc.f	2017-06-30 18:01:40 +0000
@@ -130,11 +130,9 @@
       if (nSpin==4) then
         NS = 2             ! Diagonal spin components
 
-CC
         if ( old_scheme ) then
-         NS = 2
          DTOT = D(1) + D(2)
-         dpolz= D(1)-D(2)
+         dpolz= D(1) - D(2)
          dpolxy= 2.0d0*sqrt(d(3)**2+d(4)**2)
          dpol  = sqrt( dpolz**2 + dpolxy**2 )
          if ( dpol.gt.1.0d-12 ) then
@@ -158,7 +156,7 @@
           GDD(IX,2) = GD(IX,1)*S2**2 + GD(IX,2)*C2**2 -
      .                2.d0*C2*S2*(GD(IX,3)*CP - GD(IX,4)*SP)
          ENDDO
-CC
+
         else
 
         ! Find eigenvalues of density matrix Dij (diagonal densities DD, i.e.
@@ -215,7 +213,6 @@
      .                 + dGDPOLdGD(:) ) / 2
         dGDDdGD(2,:) = ( dGDTOTdGD(:)                ! dGradDensDn/dGradD(i)
      .                 - dGDPOLdGD(:) ) / 2
-CC
        endif
         
       else if (nSpin==1 .or. nSpin==2) then ! Normal (collinear) spin
 
=== modified file 'Src/xc.f'
--- Src/xc.f	2017-06-30 14:37:45 +0000
+++ Src/xc.f	2017-06-30 18:01:40 +0000
@@ -406,7 +406,6 @@
      .                  VPOL, DECDGN(3,2), DEXDGN(3,2),
      .                  C2, S2, ST, CT, CP, SP, dpolz, dpolxy
 
-CC RC  Added: CT, dpolz, dpolxy
 
       PARAMETER ( TINY = 1.D-12 )
 
@@ -428,12 +427,11 @@
         else
          THETA = 0.0_dp
         endif
-CC RC----------------
         C2 = COS(THETA/2)
         S2 = SIN(THETA/2)
         ST = SIN(THETA)
-        CT = COS(THETA)          ! CC RC Added
-        PHI = ATAN2(-D(4),D(3)) ! CC RC Modified       
+        CT = COS(THETA)
+        PHI = ATAN2(-D(4),D(3))
         CP = COS(PHI)
         SP = SIN(PHI)
 
@@ -494,21 +492,21 @@
       IF (nspin .EQ. 4) THEN
 C Find dE/dD(ispin) = dE/dDup * dDup/dD(ispin) +
 C                     dE/dDdown * dDown/dD(ispin)
-CC RC  Note convention: 
+C Note convention: 
 C       DEDD(1)=dE/dD11, DEDD(2)=dE/dD22,
 C       DEDD(3)=Re(dE/dD12)=Re(dE/dD21), 
 C       DEDD(4)=Im(dE/dD12)=-Im(dE/D21)
-CC RC
-        VPOL  = (DEXDN(1)-DEXDN(2)) * CT                  ! RC Modified
+C
+        VPOL  = (DEXDN(1)-DEXDN(2)) * CT
         DEXDD(1) = 0.5D0 * ( DEXDN(1) + DEXDN(2) + VPOL )
         DEXDD(2) = 0.5D0 * ( DEXDN(1) + DEXDN(2) - VPOL )
-        DEXDD(3) = 0.5d0 * (DEXDN(1)-DEXDN(2)) * ST * CP  ! RC Modified
-        DEXDD(4) =-0.5d0 * (DEXDN(1)-DEXDN(2)) * ST * SP  ! RC Modified
-        VPOL  = (DECDN(1)-DECDN(2)) * CT                  ! RC Modified
+        DEXDD(3) = 0.5d0 * (DEXDN(1)-DEXDN(2)) * ST * CP
+        DEXDD(4) =-0.5d0 * (DEXDN(1)-DEXDN(2)) * ST * SP
+        VPOL  = (DECDN(1)-DECDN(2)) * CT
         DECDD(1) = 0.5D0 * ( DECDN(1) + DECDN(2) + VPOL )
         DECDD(2) = 0.5D0 * ( DECDN(1) + DECDN(2) - VPOL )
-        DECDD(3) = 0.5d0 * (DECDN(1)-DECDN(2)) * ST * CP  ! RC Modified
-        DECDD(4) =-0.5d0 * (DECDN(1)-DECDN(2)) * ST * SP  ! RC Modified
+        DECDD(3) = 0.5d0 * (DECDN(1)-DECDN(2)) * ST * CP
+        DECDD(4) =-0.5d0 * (DECDN(1)-DECDN(2)) * ST * SP
 C Gradient terms
         DO 40 IX = 1,3
           DEXDGD(IX,1) = DEXDGN(IX,1)*C2**2 + DEXDGN(IX,2)*S2**2
 
=== modified file 'version.info'
--- version.info	2017-06-30 14:45:53 +0000
+++ version.info	2017-06-30 18:01:40 +0000
@@ -1,2 +1,2 @@
-siesta-4.0--523--xc-2
+siesta-4.0--523--xc-2--np-1