Update calls in prg_xlkernel_mod

Signed-off-by: Nicolas Bock <[email protected]>
lanl · Jun 24, 2021 · 3ff10a1 · 3ff10a1
1 parent 1d20c8e
commit 3ff10a1
Showing 1 changed file with 6 additions and 5 deletions.
diff --git a/src/prg_xlkernel_mod.F90 b/src/prg_xlkernel_mod.F90
@@ -8,6 +8,7 @@ module prg_xlkernel_mod
   use bml
   use prg_kernelparser_mod
   use prg_extras_mod
+  use coulomb_latte_mod
 
   implicit none
 
@@ -104,7 +105,7 @@ subroutine prg_Fermi(D0,QQ,ee,gap,Fe_vec,mu0,H,Z,Nocc,T,OccErrLim,MaxIt,HDIM)
     !! Orthogonalize H with inverse overlap factor Z, where Z'SZ = I
     call prg_MMult(ONE,Z,H,ZERO,X,'T','N',HDIM)  !
     call prg_MMult(ONE,X,Z,ZERO,H0,'N','N',HDIM)   ! H0 = Z'*H*Z
-    call Eig(H0,QQ,ee,'V',HDIM)
+    call prg_Eig(H0,QQ,ee,'V',HDIM)
     !! QQ eigenvectors of H0 and ee the eigenvalues
 
     OccErr = ONE
@@ -184,11 +185,11 @@ subroutine prg_kernel_Fermi_full(KK,JJ,D0,mu0,mu1,T,RX,RY,RZ,LBox,Hubbard_U,Elem
     do J = 1,Nr_atoms  ! TRIVIAL OPEN_MP OR MPI PARALLELISM
        dq_v(J) = ONE
        do I = 1,Nr_atoms
-          call Ewald_Real_Space(Coulomb_Pot_Real_I,Coulomb_Force_Real_I,I,RX,RY,RZ,LBox, &
+          call get_ewald_real(Coulomb_Pot_Real_I,Coulomb_Force_Real_I,I,RX,RY,RZ,LBox, &
                dq_v,Hubbard_U,Element_Type,Nr_atoms,Coulomb_acc,TIMERATIO,nnRx,nnRy,nnRz,nrnnlist,nnType,HDIM,Max_Nr_Neigh)
           Coulomb_Pot_Real(I) = Coulomb_Pot_Real_I
        enddo
-       call Ewald_k_Space(Coulomb_Pot_k,Coulomb_Force_k,RX,RY,RZ,LBox,dq_v,Nr_atoms,Coulomb_acc,TIMERATIO,HDIM,Max_Nr_Neigh)
+       call get_ewald_recip(Coulomb_Pot_k,Coulomb_Force_k,RX,RY,RZ,LBox,dq_v,Nr_atoms,Coulomb_acc,TIMERATIO,HDIM,Max_Nr_Neigh)
        Coulomb_Pot_dq_v = Coulomb_Pot_Real+Coulomb_Pot_k
 
        H_dq_v = ZERO
@@ -266,11 +267,11 @@ subroutine prg_v_kernel_Fermi(D0,dq_dv,v,mu0,mu1,T,RX,RY,RZ,LBox,Hubbard_U,Eleme
     dq_v = v/prg_norm2(v)
 
     do I = 1,Nr_atoms
-       call Ewald_Real_Space(Coulomb_Pot_Real_I,Coulomb_Force_Real_I,I,RX,RY,RZ,LBox, &
+       call get_ewald_real(Coulomb_Pot_Real_I,Coulomb_Force_Real_I,I,RX,RY,RZ,LBox, &
             dq_v,Hubbard_U,Element_Type,Nr_atoms,Coulomb_acc,TIMERATIO,nnRx,nnRy,nnRz,nrnnlist,nnType,HDIM,Max_Nr_Neigh)
        Coulomb_Pot_Real(I) = Coulomb_Pot_Real_I
     enddo
-    call Ewald_k_Space(Coulomb_Pot_k,Coulomb_Force_k,RX,RY,RZ,LBox,dq_v,Nr_atoms,Coulomb_acc,TIMERATIO,HDIM,Max_Nr_Neigh)
+    call get_ewald_recip(Coulomb_Pot_k,Coulomb_Force_k,RX,RY,RZ,LBox,dq_v,Nr_atoms,Coulomb_acc,TIMERATIO,HDIM,Max_Nr_Neigh)
     Coulomb_Pot_dq_v = Coulomb_Pot_Real+Coulomb_Pot_k
 
     H_dq_v = ZERO