merged the qe patches from 2.8

plumed · May 28, 2024 · f1f7c94 · f1f7c94
1 parent eabfee2
commit f1f7c94
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Showing 3 changed files with 11 additions and 6 deletions.
diff --git a/patches/qespresso-5.0.2.diff/PW/src/plugin_forces.f90 b/patches/qespresso-5.0.2.diff/PW/src/plugin_forces.f90
@@ -19,19 +19,21 @@ SUBROUTINE plugin_forces()
   USE plugin_flags
   !
   USE cell_base,        ONLY : alat, at
-  USE ions_base,        ONLY : tau, nat,amass
+  USE ions_base,        ONLY : tau, nat, amass, ityp
   USE force_mod,        ONLY : force,sigma
   USE control_flags,    ONLY : istep
   USE ener,             ONLY : etot 
   !
   IMPLICIT NONE
   !
-  INTEGER:: i,j
+  INTEGER:: i,j,ia
   REAL(DP) :: at_plumed(3,3)
   REAL(DP) :: virial(3,3)
   REAL(DP) :: volume
   REAL(DP), ALLOCATABLE :: tau_plumed(:,:)
+  REAL(DP) :: masses_plumed(nat)
   !
+  masses_plumed = 0.0_DP
   IF(use_plumed) then
     IF(ionode)THEN
       at_plumed=alat*at;  ! the cell, rescaled properly
@@ -44,9 +46,12 @@ SUBROUTINE plugin_forces()
              -at_plumed(1,2)*at_plumed(3,3)*at_plumed(2,1) &
              -at_plumed(1,3)*at_plumed(3,1)*at_plumed(2,2) 
       virial=-sigma*volume
-
+      ! the masses in QE are stored per type, see q-e//Modules/ions_base.f90
+      do ia=1,nat
+        masses_plumed(ia)=amass(ityp(ia))
+      end do
       CALL plumed_f_gcmd("setStep"//char(0),istep)
-      CALL plumed_f_gcmd("setMasses"//char(0),amass)
+      CALL plumed_f_gcmd("setMasses"//char(0),masses_plumed)
       CALL plumed_f_gcmd("setForces"//char(0),force)
       CALL plumed_f_gcmd("setPositions"//char(0),tau_plumed)
       CALL plumed_f_gcmd("setBox"//char(0),at_plumed)

diff --git a/patches/qespresso-7.0.diff/PW/src/plugin_initialization.f90 b/patches/qespresso-7.0.diff/PW/src/plugin_initialization.f90
@@ -51,7 +51,7 @@ SUBROUTINE plugin_initialization()
             call plumed_f_gcmd("setPlumedDat"//char(0),"plumed.dat"//char(0))
             call plumed_f_gcmd("setLogFile"//char(0),"PLUMED.OUT"//char(0))
             call plumed_f_gcmd("setNatoms"//char(0),nat)
-            call plumed_f_gcmd("setMDEngine"//char(0),"qespresso");
+            call plumed_f_gcmd("setMDEngine"//char(0),"qespresso"//char(0));
             call plumed_f_gcmd("setTimestep"//char(0),dt);
             call plumed_f_gcmd("init"//char(0),0);
 

diff --git a/patches/qespresso-7.2.diff/PW/src/plugin_initialization.f90 b/patches/qespresso-7.2.diff/PW/src/plugin_initialization.f90
@@ -51,7 +51,7 @@ SUBROUTINE plugin_initialization()
             call plumed_f_gcmd("setPlumedDat"//char(0),"plumed.dat"//char(0))
             call plumed_f_gcmd("setLogFile"//char(0),"PLUMED.OUT"//char(0))
             call plumed_f_gcmd("setNatoms"//char(0),nat)
-            call plumed_f_gcmd("setMDEngine"//char(0),"qespresso");
+            call plumed_f_gcmd("setMDEngine"//char(0),"qespresso"//char(0));
             call plumed_f_gcmd("setTimestep"//char(0),dt);
             call plumed_f_gcmd("init"//char(0),0);