Unnecessary files removed and updated trace_mult name

Author: linneamk

examples/gploop/gploop.F90

@@ -57,7 +57,7 @@ program gploop
   integer :: icount
   integer :: pp(100)
   real(dp) :: vv(100)
-  real(dp) :: ehomo, elumo, egap, traceMult
+  real(dp) :: ehomo, elumo, egap, trace_mult
   real(dp), allocatable :: gbnd(:)
 
   logical :: first_part = .true.
@@ -414,15 +414,15 @@ program gploop
     endif
 
     !! Calculate Trace[HP]
-    traceMult = bml_trace_mult(orthoh_bml, orthop_bml)
+    trace_mult = bml_trace_mult(orthoh_bml, orthop_bml)
 #ifdef DO_MPI_BLOCK
     if (getNRanks() > 1) then
-      call prg_sumRealReduce(traceMult)
+      call prg_sumRealReduce(trace_mult)
     endif
 #endif
     if (printRank() .eq. 1) then
-      write(*,*) "Trace[HP] for SP2 = ", traceMult
-      write(*,*) "Band energy per atom = ", traceMult/gsp2%natoms
+      write(*,*) "Trace[HP] for SP2 = ", trace_mult
+      write(*,*) "Band energy per atom = ", trace_mult/gsp2%natoms
       write(*,*)
     endif
 

examples/gpmd/gpmd.F90

@@ -73,7 +73,7 @@ program gpmd
   real(dp)                          ::  TRRHOH, Temp, Time, alpha
   real(dp)                          ::  bndfil, cc, coulcut, dt
   real(dp)                          ::  dx, egap, ehomo, elumo
-  real(dp)                          ::  kappa, scferror, traceMult, vv(100)
+  real(dp)                          ::  kappa, scferror, trace_mult, vv(100)
   real(dp)                          ::  sumCubes, maxCH, Ef, smooth_maxCH, pnorm=6
   real(dp)                          ::  dvdw, d, gc(3), lasterror
   real(dp), allocatable             ::  FPUL(:,:), FSCOUL(:,:), FTOT(:,:), PairForces(:,:), trace(:)
@@ -505,15 +505,15 @@ subroutine gpmd_SCFLoop(Nr_SCF,nguess)
 
 
       !! Calculate Trace[HP]
-      traceMult = bml_trace_mult(orthoh_bml, orthop_bml)
+      trace_mult = bml_trace_mult(orthoh_bml, orthop_bml)
 #ifdef DO_MPI_BLOCK
       if (getNRanks() > 1) then
-        call prg_sumRealReduce(traceMult)
+        call prg_sumRealReduce(trace_mult)
       endif
 #endif
       if (printRank() .eq. 1) then
-        write(*,*) "Trace[HP] for SP2 = ", traceMult
-        write(*,*) "Band energy per atom = ", traceMult/gsp2%natoms
+        write(*,*) "Trace[HP] for SP2 = ", trace_mult
+        write(*,*) "Band energy per atom = ", trace_mult/gsp2%natoms
         write(*,*)
       endif
 
@@ -919,15 +919,15 @@ subroutine gpmd_MDloop()
       endif 
 
       !! Calculate Trace[HP]
-      traceMult = bml_trace_mult(orthoh_bml, orthop_bml)
+      trace_mult = bml_trace_mult(orthoh_bml, orthop_bml)
 #ifdef DO_MPI_BLOCK
       if (getNRanks() > 1) then
-        call prg_sumRealReduce(traceMult)
+        call prg_sumRealReduce(trace_mult)
       endif
 #endif
       if (printRank() .eq. 1) then
-        write(*,*) "Trace[HP] for SP2 = ", traceMult
-        write(*,*) "Band energy per atom = ", traceMult/gsp2%natoms
+        write(*,*) "Trace[HP] for SP2 = ", trace_mult
+        write(*,*) "Band energy per atom = ", trace_mult/gsp2%natoms
         write(*,*)
       endif
 

examples/gpscf/gpscf.F90

@@ -49,7 +49,7 @@ program gpscf
   integer :: icount
   integer :: pp(100)
   real(dp) :: vv(100)
-  real(dp) :: ehomo, elumo, egap, traceMult
+  real(dp) :: ehomo, elumo, egap, trace_mult
   real(dp), allocatable :: gbnd(:)
 
   !> Start progress
@@ -313,15 +313,15 @@ program gpscf
     endif
 
     !! Calculate Trace[HP]
-    traceMult = bml_trace_mult(orthoh_bml, orthop_bml)
+    trace_mult = bml_trace_mult(orthoh_bml, orthop_bml)
 #ifdef DO_MPI_BLOCK
     if (getNRanks() > 1) then
-      call prg_sumRealReduce(traceMult)
+      call prg_sumRealReduce(trace_mult)
     endif
 #endif
     if (printRank() .eq. 1) then
-      write(*,*) "Trace[HP] for SP2 = ", traceMult
-      write(*,*) "Band energy per atom = ", traceMult/gsp2%natoms
+      write(*,*) "Trace[HP] for SP2 = ", trace_mult
+      write(*,*) "Band energy per atom = ", trace_mult/gsp2%natoms
       write(*,*)
     endif
 

examples/gptest/gptest.F90

@@ -24,7 +24,7 @@ program gptest
   integer :: N, M, i, icount
   integer :: pp(100)
   real(dp) :: vv(100)
-  real(dp) :: mineval, maxeval, traceMult, traceMultg
+  real(dp) :: mineval, maxeval, trace_mult, trace_multg
   real(dp) :: ehomo, elumo, egap, frobNorm
   real(dp), allocatable :: gbnd(:)
 
@@ -65,15 +65,15 @@ program gptest
   endif
 
   !< Calculate Trace[HP]
-  traceMult = bml_trace_mult(h_bml, g_bml)
+  trace_mult = bml_trace_mult(h_bml, g_bml)
 #ifdef DO_MPI_BLOCK
   if (getNRanks() > 1) then
-    call prg_sumRealReduce(traceMult)
+    call prg_sumRealReduce(trace_mult)
   endif
 #endif
   if (printRank() .eq. 1) then
-    write(*,*) "Trace[HP] for SP2 = ", traceMult
-    write(*,*) "Band energy per atom = ", traceMult/gsp2%natoms
+    write(*,*) "Trace[HP] for SP2 = ", trace_mult
+    write(*,*) "Band energy per atom = ", trace_mult/gsp2%natoms
     write(*,*)
   endif
 
@@ -128,15 +128,15 @@ program gptest
   endif
 
   !< Calculate trace[HP]
-  traceMultg = bml_trace_mult(h_bml, rho_bml)
+  trace_multg = bml_trace_mult(h_bml, rho_bml)
 #ifdef DO_MPI_BLOCK
   if (getNRanks() > 1) then
-    call prg_sumRealReduce(traceMultg)
+    call prg_sumRealReduce(trace_multg)
   endif
 #endif
   if (printRank() .eq. 1) then
-    write(*,*) "Trace[HP] for subgraph SP2 = ", traceMultg
-    write(*,*) "Band energy per atom = ", traceMultg/gsp2%natoms
+    write(*,*) "Trace[HP] for subgraph SP2 = ", trace_multg
+    write(*,*) "Band energy per atom = ", trace_multg/gsp2%natoms
     write(*,*)
   endif
 
@@ -146,7 +146,7 @@ program gptest
     write(*,*) "Frobenius norm = ", frobNorm
     write(*,*) "Frobenius norm/atom = ", frobNorm/gsp2%natoms
     write(*,*) "Error in band energy = ", &
-        traceMult/gsp2%natoms - traceMultg/gsp2%natoms
+        trace_mult/gsp2%natoms - trace_multg/gsp2%natoms
     write(*,*)
   endif