pycrysfml/CFML_Msfac.patch at master · scattering/pycrysfml · GitHub

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--- CFML_Msfac.f90	2015-07-21 15:22:04.364274155 -0400
+++ new.f90	2015-07-21 15:29:06.022986189 -0400
@@ -1291,20 +1291,20 @@
                 hloc%Mh(ng)%num_k= i
                 hloc%Mh(ng)%signp= 1.0
                 hloc%Mh(ng)%h=ks
-             else if ( abs(hr(3)) < epv .and. abs(hr(1)) <= 1.0+epv) then   !complete with the reflections (-h,k,0)+kvec
-                ng=ng+1
-                if (ng > Hloc%nref) exit outer
-                ks=(/-hr(1),-hr(2),0.0_cp/)+kv
-                hloc%Mh(ng)%s = hkl_s(ks,Cell)
-                if( hloc%Mh(ng)%s > smax) then     !avoid reflection with s>smax
-                  ng=ng-1
-                  cycle
-                end if
-                keq = K_Equiv_Minus_K(kv,Grp%latt)
-                hloc%Mh(ng)%keqv_minus= keq
-                hloc%Mh(ng)%num_k= i
-                hloc%Mh(ng)%signp=-1.0
-                hloc%Mh(ng)%h=ks
+             !else if ( abs(hr(3)) < epv .and. abs(hr(1)) <= 1.0+epv) then   !complete with the reflections (-h,k,0)+kvec
+             !   ng=ng+1
+             !   if (ng > Hloc%nref) exit outer
+             !   ks=(/-hr(1),-hr(2),0.0_cp/)+kv
+             !   hloc%Mh(ng)%s = hkl_s(ks,Cell)
+             !   if( hloc%Mh(ng)%s > smax) then     !avoid reflection with s>smax
+             !     ng=ng-1
+             !     cycle
+             !   end if
+             !   keq = K_Equiv_Minus_K(kv,Grp%latt)
+             !   hloc%Mh(ng)%keqv_minus= keq
+             !   hloc%Mh(ng)%num_k= i
+             !   hloc%Mh(ng)%signp=-1.0
+             !   hloc%Mh(ng)%h=ks
              end if
           end do
        end do outer
@@ -1455,7 +1455,7 @@
              end do

           else   ! present(ord)=.false.
-             h%nref=ng-1
+             h%nref=ng
              do j=1,h%nref
                 h%Mh(j)%keqv_minus = hloc%Mh(j)%keqv_minus
                 h%Mh(j)%num_k      = hloc%Mh(j)%num_k