Update echgtrn

Author: roseane-reis

ext/ext/y3/echgtrn_cu1.yaml

@@ -38,14 +38,14 @@ I_VARIABLES:
   - register real zi     from:z
   - register real chgi   from:chgct
   - register real alphai from:dmpct
-  - register int imut from:mut
+  - register int  imut   from:mut
 K_VARIABLES:
   - register real xk     from:x
   - register real yk     from:y
   - register real zk     from:z
   - register real chgk   from:chgct
   - register real alphak from:dmpct
-  - register int kmut from:mut
+  - register int  kmut   from:mut
 I_FORCE:
   - register real gxi addto:gx
   - register real gyi addto:gy

include/ff/elec.h

@@ -75,6 +75,7 @@ void elecData(RcOp);
 
 TINKER_EXTERN real electric;
 TINKER_EXTERN real dielec;
+TINKER_EXTERN real elam;
 
 /// \}
 }

include/ff/hippo/echgtrn.h

@@ -16,9 +16,3 @@ void echgtrnData(RcOp);
 /// \ingroup chgtrn
 void echgtrn(int vers);
 }
-
-namespace tinker {
-/// \ingroup chgtrn
-/// \brief state weighting value for electrostatic potentials
-TINKER_EXTERN real elam;
-}

src/acc/aplus/echgtrn.cpp

@@ -10,7 +10,7 @@
 #include <cassert>
 
 namespace tinker {
-#define DEVICE_PTRS x, y, z, dectx, decty, dectz, chgct, dmpct, mut, elam, nct, ect, vir_ect
+#define DEVICE_PTRS x, y, z, dectx, decty, dectz, chgct, dmpct, mut, nct, ect, vir_ect
 template <class Ver>
 static void echgtrnAplus_acc1()
 {

src/acc/hippo/echgtrn.cpp

@@ -10,7 +10,7 @@
 #include <cassert>
 
 namespace tinker {
-#define DEVICE_PTRS x, y, z, dectx, decty, dectz, chgct, dmpct, mut, elam, nct, ect, vir_ect
+#define DEVICE_PTRS x, y, z, dectx, decty, dectz, chgct, dmpct, mut, nct, ect, vir_ect
 template <class Ver>
 static void echgtrn_acc1()
 {

src/elec.cpp

@@ -758,6 +758,7 @@ void elecData(RcOp op)
    if (op & RcOp::INIT) {
       electric = chgpot::electric;
       dielec = chgpot::dielec;
+      elam = mutant::elambda;
    }
    RcMan pchg42{pchgData, op};
    RcMan pole42{mpoleData, op};

src/hippo/echgtrn.cpp

@@ -6,7 +6,6 @@
 #include "tool/iofortstr.h"
 #include <tinker/detail/chgtrn.hh>
 #include <tinker/detail/ctrpot.hh>
-#include <tinker/detail/mutant.hh>
 
 namespace tinker {
 void echgtrnData(RcOp op)
@@ -66,7 +65,6 @@ void echgtrnData(RcOp op)
       }
       darray::copyin(g::q0, n, dmpct, dmpctvec.data());
       waitFor(g::q0);
-      elam = mutant::elambda;
    }
 }