introduce fleur inputtype to coulomb matirx

a4b6929e · Matthias Redies · f4e3d509 · a4b6929e · a4b6929e · a4b6929e
Commit a4b6929e authored Mar 26, 2020 by Matthias Redies
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Showing with 254 additions and 258 deletions

hybrid/calc_hybrid.F90 hybrid/calc_hybrid.F90 +1 -1

hybrid/coulombmatrix.f90 hybrid/coulombmatrix.f90 +252 -256

rdmft/rdmft.F90 rdmft/rdmft.F90 +1 -1

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--- a/hybrid/calc_hybrid.F90
+++ b/hybrid/calc_hybrid.F90
@@ -104,7 +104,7 @@ CONTAINS

      if(mpi%irank == 0) then
         CALL open_hybinp_io2(mpdata, fi%hybinp, hybdat, fi%input, fi%atoms, fi%sym%invs)
-         CALL coulombmatrix(mpi, fi%atoms, fi%kpts, fi%cell, fi%sym, mpdata, fi%hybinp, hybdat, xcpot)
+         CALL coulombmatrix(mpi, fi, mpdata, hybdat, xcpot)
         call close_hybinp_io2()
      endif


--- a/hybrid/coulombmatrix.f90
+++ b/hybrid/coulombmatrix.f90
--- a/rdmft/rdmft.F90
+++ b/rdmft/rdmft.F90
@@ -380,7 +380,7 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,&

   CALL open_hybinp_io2(mpdata, fi%hybinp,hybdat,fi%input,fi%atoms,fi%sym%invs)

-   CALL coulombmatrix(mpi,fi%atoms,fi%kpts,fi%cell,fi%sym,mpdata,fi%hybinp,hybdat,xcpot)
+   CALL coulombmatrix(mpi, fi, mpdata, hybdat, xcpot)

   CALL hf_init(eig_id,mpdata,fi,hybdat)