Minor Formatting Changes

lanl · Jan 14, 2021 · f2cbf1b · f2cbf1b
1 parent a46ec11
commit f2cbf1b
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Showing 4 changed files with 16 additions and 11 deletions.
diff --git a/src/naesmd/main.F90 b/src/naesmd/main.F90
@@ -181,6 +181,10 @@ subroutine nexmd_sim(sim)
             call setup(sim%rk_comm,sim%naesmd%tfemto,sim%naesmd%yg,sim%rk_comm%tmax,sim%rk_comm%rk_tol,sim%rk_comm%thresholds, &
         'M','R')
     endif
+    do i=1,sim%excN
+        sim%naesmd%dbtorden(i) = i
+    enddo
+
     do imdqt=1,sim%naesmd%nstep !Main loop
         !Classical propagation step - BOMD or NAESMD
         write(6,*)"Begin classical propagation step #",imdqt

diff --git a/src/naesmd/quantum-prop-add.F90 b/src/naesmd/quantum-prop-add.F90
@@ -364,7 +364,7 @@ subroutine vmdqtlowvalue(sim,win,iimdqt,Na)
     subroutine do_trivial_wrap(sim)
         type(simulation_t), pointer :: sim
         integer win,i,j
-        character(*), parameter :: fmt1 = "(F7.4,1X,F7.4,1X,I3,1X,I3,1X,I3,4(1X,F18.10))"
+        character(*), parameter :: fmt1 = "(F10.4,1X,F10.4,1X,I3,1X,I3,1X,I3,4(1X,F18.10))"
 
         if(sim%dotrivial.eq.1) then
             call checkcrossing(sim,sim%naesmd%cross,sim%lprint)

diff --git a/src/naesmd/sqm_subs.F90 b/src/naesmd/sqm_subs.F90
@@ -70,6 +70,7 @@ subroutine sqm_energy(qmewald, qmmm_opnq, qm2_rij_eqns,qmmm_mpi,qm_gb, qmmm_scra
     _REAL_,intent(in)::intdiel,extdiel,Arad
     _REAL_,intent(inout)::scf_mchg(qmmm_struct%nquant_nlink)
     _REAL_,intent(inout)::time_sqm_took,time_davidson_took
+    _REAL_ ,allocatable, dimension(:,:) :: density_matrix_unpacked
 
     ! Locals
     _REAL_,dimension(2,3)::bxbnd
@@ -189,6 +190,16 @@ subroutine sqm_energy(qmewald, qmmm_opnq, qm2_rij_eqns,qmmm_mpi,qm_gb, qmmm_scra
     !=============================
 
     if(qmmm_nml%printcharges.and.qmmm_mpi%commqmmm_master) then
+        allocate(density_matrix_unpacked(qm2_struct%norbs,qm2_struct%norbs));
+
+        call unpacking(qm2_struct%norbs,qm2_struct%den_matrix,density_matrix_unpacked,'s');
+
+        do i=1,qmmm_struct%nquant_nlink
+               call qm2_calc_mulliken(qm2_params,qm2_struct,i,scf_mchg(i),density_matrix_unpacked);
+        end do
+
+        deallocate(density_matrix_unpacked);
+
         write (6,*)
         write (6,'("QMMM: Mulliken Charges")')
         call qm2_print_charges(qmmm_nml,qmmm_mpi, qmmm_struct, 0,1,qmmm_nml%dftb_chg,qmmm_struct%nquant_nlink, &

diff --git a/src/sqm/qm2_scf.F90 b/src/sqm/qm2_scf.F90
@@ -458,16 +458,6 @@ subroutine qm2_scf(qmmm_opnq, qm2_params, qmewald, qmmm_nml, qm_gb, qmmm_mpi, qm
     if (qmmm_nml%fock_predict == 1) call qm2_fock_store(qm2_struct,qm2_struct%matsize, fock_matrix, hmatrix)
 
 
-    if (qmmm_nml%printcharges .and. qm2ds%Mx .eq. 0 ) then
-        write(6,*)'Calculating Mulliken Charges'
-        allocate(density_matrix_unpacked(qm2_struct%norbs,qm2_struct%norbs));
-        call unpacking(qm2_struct%norbs,qm2_struct%den_matrix,density_matrix_unpacked,'s');
-        do i=1,qmmm_struct%nquant_nlink
-            call qm2_calc_mulliken(qm2_params,qm2_struct,i,scf_mchg(i),density_matrix_unpacked);
-        end do
-        deallocate(density_matrix_unpacked);
-    end if
-
     return
 end subroutine qm2_scf