plot_coulombmatrix.F90 8.78 KB
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    !
    ! plot matrix
    !
    IF( l_plot ) THEN
       IF ( mpi%isize /= 1 ) STOP 'coulombmatrix: l_plot only works with one process'
       DO ikpt = 1,kpts%nkpt

          ic = 0
          DO i = 1,nbasm1(ikpt)
             DO j = 1,i
                ic = ic + 1
                IF( ABS(coulomb(ic,ikpt)) .GT. 1E-8 ) THEN 
                   WRITE(600+ikpt,'(2i6)') i,j
                   WRITE(600+ikpt,'(2i6)') j,i
                END IF
             END DO
          END DO

          ALLOCATE( coulhlp(nbasm1(ikpt),nbasm1(ikpt)) )      
          coulhlp = unpackmat(coulomb(:nbasm1(ikpt)*(nbasm1(ikpt)+1)/2,ikpt) )

          ic = 0
          DO itype = 1,atoms%ntype
             DO ineq = 1,atoms%neq(itype)
                DO l = 0,hybrid%lcutm1(itype)
                   DO M = -l,l
                      WRITE(700+ikpt,*) l,M
                      DO n = 1,hybrid%nindxm1(l,itype)
                         WRITE(700+ikpt,'(16f8.4)') coulhlp(ic+n,ic+1:ic+hybrid%nindxm1(l,itype))
                      END DO
                      ic = ic + hybrid%nindxm1(l,itype)
                   ENDDO
                END DO
             END DO
          END DO
          ALLOCATE( coulhlp1(nbasm1(ikpt),nbasm1(ikpt)) )
          coulhlp1 = 0

          ic2 = 0
          DO itype = 1,atoms%ntype
             DO ineq = 1,atoms%neq(itype)
                DO l = 0,hybrid%lcutm1(itype)
                   DO M = -l,l
                      DO n = 1,hybrid%nindxm1(l,itype) - 1
                         ic2 = ic2 + 1
                      END DO
                   END DO
                END DO
             END DO
          END DO

          ic  = 0
          ic1 = 0
          DO itype = 1,atoms%ntype
             DO ineq = 1,atoms%neq(itype)
                DO l = 0,hybrid%lcutm1(itype)
                   DO M = -l,l
                      DO n = 1,hybrid%nindxm1(l,itype) - 1
                         coulhlp1(ic+n,ic+1:ic+hybrid%nindxm1(l,itype)-1)&
                              = coulhlp(ic1+n,ic1+1:ic1+hybrid%nindxm1(l,itype)-1)
                      END DO

                      coulhlp1(ic2+1,ic+1:ic+hybrid%nindxm1(l,itype)-1)&
                           = coulhlp(ic1+hybrid%nindxm1(l,itype),ic1+1:ic1+hybrid%nindxm1(l,itype)-1)

                      ic  = ic  + hybrid%nindxm1(l,itype)-1
                      ic1 = ic1 + hybrid%nindxm1(l,itype)
                      ic2 = ic2 + 1

                   END DO
                END DO
             END DO
          END DO

          IF( ikpt .EQ. 1 ) THEN
             ! add contributions from s channel and G=0 component

             ic = 0; ic1 = 0
             DO itype = 1,atoms%ntype
                DO ineq = 1,atoms%neq(itype)
                   WRITE(*,*) ic+1,ic+hybrid%nindxm1(0,itype)-1,ic1+1,&
                        ic1+hybrid%nindxm1(0,itype)-1
                   coulhlp1(ic+1:ic+hybrid%nindxm1(0,itype)-1,nbasp+1)&
                        = coulhlp(ic1+1:ic1+hybrid%nindxm1(0,itype)-1,nbasp+1)
                   coulhlp1(nbasp+1,ic+1:ic+hybrid%nindxm1(0,itype)-1)&
                        = coulhlp(nbasp+1,ic1+1:ic1+hybrid%nindxm1(0,itype)-1)
                   ic = ic  + SUM( (/ ( (2*l+1)*(hybrid%nindxm1(l,itype)-1),&
                        l=0,hybrid%lcutm1(itype) ) /) )
                   ic1= ic1 + SUM( (/ ( (2*l+1)*hybrid%nindxm1(l,itype),&
                        l=0,hybrid%lcutm1(itype) ) /) )
                END DO
             END DO

             ic2 = 0
             DO itype = 1,atoms%ntype
                DO ineq = 1,atoms%neq(itype)
                   DO l = 0,hybrid%lcutm1(itype)
                      DO M = -l,l
                         DO n = 1,hybrid%nindxm1(l,itype) - 1
                            ic2 = ic2 + 1
                         END DO
                      END DO
                   END DO
                END DO
             END DO

             ic1 = 0
             DO itype = 1,atoms%ntype
                DO ineq = 1,atoms%neq(itype)
                   DO l = 0,hybrid%lcutm1(itype)
                      DO M = -l,l
                         ic2 = ic2 + 1

                         ic1 = ic1 + hybrid%nindxm1(l,itype)

                         IF( l .NE. 0 ) CYCLE
                         WRITE(900,*) ic2,ic1,itype,ineq

                         ic3 = 0
                         ic4 = 0
                         DO itype1 = 1,atoms%ntype
                            ishift = SUM( (/ ( (2*l2+1)* hybrid%nindxm1(l2,itype1)   ,&
                                 l2 = 0,hybrid%lcutm1(itype1) ) /) )
                            ishift1= SUM( (/ ( (2*l2+1)*(hybrid%nindxm1(l2,itype1)-1),&
                                 l2 = 0,hybrid%lcutm1(itype1) ) /) )
                            DO ineq1 = 1,atoms%neq(itype1)
                               ic5 = ic3 + (ineq1 - 1)*ishift + 1
                               ic6 = ic5 + hybrid%nindxm1(0,itype1) - 2

                               ic7 = ic4 + (ineq1 - 1)*ishift1 + 1
                               ic8 = ic7 + hybrid%nindxm1(0,itype1) - 2
                               WRITE(901,*)ic2,ic7,ic8,ic1,ic5,ic6,itype,itype1


                               coulhlp1(ic2,ic7:ic8) = coulhlp(ic1,ic5:ic6)
                               IF(sym%invs) THEN 
                                  coulhlp1(ic7:ic8,ic2) = coulhlp1(ic2,ic7:ic8)
                               ELSE
                                  coulhlp1(ic7:ic8,ic2) = CONJG(coulhlp1(ic2,ic7:ic8))
                               ENDIF
                            END DO
                            ic3 = ic3 + ishift *atoms%neq(itype1)
                            ic4 = ic4 + ishift1*atoms%neq(itype1)
                         END DO

                      END DO
                   END DO
                END DO
             END DO

          END IF

          ic2 = 0
          DO itype = 1,atoms%ntype
             DO ineq = 1,atoms%neq(itype)
                DO l = 0,hybrid%lcutm1(itype)
                   DO M = -l,l
                      DO n = 1,hybrid%nindxm1(l,itype) - 1
                         ic2 = ic2 + 1
                      END DO
                   END DO
                END DO
             END DO
          END DO

          ic1 = 0
          DO itype = 1,atoms%ntype
             DO ineq = 1,atoms%neq(itype)
                DO l = 0,hybrid%lcutm1(itype)
                   DO M = -l,l
                      ic2 = ic2 + 1

                      ic1 = ic1 + hybrid%nindxm1(l,itype)

                      ic3 = 0
                      ic4 = ic2
                      DO itype1 = 1,atoms%ntype
                         DO ineq1 = 1,atoms%neq(itype1)
                            DO l1 = 0,hybrid%lcutm1(itype1)
                               DO m1 = -l1,l1
                                  ic3 = ic3 + hybrid%nindxm1(l1,itype1)
                                  IF( ic3 .LT. ic1 ) CYCLE
                                  WRITE(300,'(4i6,2f15.10)') ic2,ic4,ic1,ic3,coulhlp(ic1,ic3)
                                  coulhlp1(ic2,ic4) = coulhlp(ic1,ic3)
                                  IF (sym%invs) THEN  
                                     coulhlp1(ic4,ic2) = coulhlp1(ic2,ic4)
                                  ELSE
                                     coulhlp1(ic4,ic2) = CONJG(coulhlp1(ic2,ic4))
                                  ENDIF
                                  ic4 = ic4 + 1
                               END DO
                            END DO
                         END DO
                      END DO

                      DO igpt = 1,hybrid%ngptm(ikpt)
                         coulhlp1(ic2,ic4) = coulhlp(ic1,nbasp+igpt)
                         IF (sym%invs) THEN  
                            coulhlp1(ic4,ic2) = coulhlp1(ic2,ic4)
                         ELSE
                            coulhlp1(ic4,ic2) = CONJG(coulhlp1(ic2,ic4))
                         ENDIF
                         ic4 = ic4 + 1
                      END DO

                   END DO
                END DO
             END DO
          END DO

          coulhlp1(nbasp+1:,nbasp+1:) = coulhlp(nbasp+1:,nbasp+1:)

          ic = 0
          DO itype = 1,atoms%ntype
             DO ineq = 1,atoms%neq(itype)
                DO l = 0,hybrid%lcutm1(itype)

                   DO M = -l,l
                      WRITE(800+ikpt,*) l,M
                      DO n = 1,hybrid%nindxm1(l,itype)-1
                         WRITE(800+ikpt,'(16f8.4)') coulhlp1(ic+n,ic+1:ic+hybrid%nindxm1(l,itype)-1)
                      END DO
                      ic = ic + hybrid%nindxm1(l,itype)-1
                   ENDDO
                END DO
             END DO
          END DO

          ic = 0
          DO i = 1,nbasm1(ikpt)
             DO j = 1,i
                IF( ABS(coulhlp1(i,j)) .GT. 1E-8 ) THEN 
                   WRITE(850+ikpt,'(2i6)') i,j
                   WRITE(850+ikpt,'(2i6)') j,i
                END IF
             END DO
          END DO
          DEALLOCATE( coulhlp,coulhlp1 )
       END DO
       STOP
    END IF ! lplot