diff --git a/src/prg_xlkernel_mod.F90 b/src/prg_xlkernel_mod.F90 index b18dc910..20e7d2e5 100644 --- 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