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Merged for the qe patches from 2.8 into 2.9 #1084

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May 28, 2024
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Merged for the qe patches from 2.8 into 2.9 #1084

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13 changes: 9 additions & 4 deletions patches/qespresso-5.0.2.diff/PW/src/plugin_forces.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand All @@ -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)
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2 changes: 1 addition & 1 deletion patches/qespresso-7.0.diff/PW/src/plugin_initialization.f90
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Expand Up @@ -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);

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2 changes: 1 addition & 1 deletion patches/qespresso-7.2.diff/PW/src/plugin_initialization.f90
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Expand Up @@ -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);

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