mirror of https://gitlab.com/QEF/q-e.git
Merge branch 'odd-simpson' of gitlab.com:giannozz/q-e into odd-simpson
This commit is contained in:
commit
1d8740da09
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@ -100,7 +100,7 @@ SUBROUTINE hub_summary()
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!
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ldim = 2*Hubbard_l(nt)+1
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DO is = 1, nspin
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WRITE( stdout,'(5x,"spin-channel ",i2,": ", 8f8.4)'), &
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WRITE( stdout,'(5x,"spin-channel ",i2,": ", 8f8.4)') &
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is,(Hubbard_Um(m1,is,nt)*rytoev, m1=1, ldim)
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ENDDO
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ENDIF
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@ -111,7 +111,7 @@ SUBROUTINE hub_summary()
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l_to_spdf(Hubbard_l(nt),.FALSE.) // ')'
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!
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DO is = 1, nspin
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WRITE( stdout,'(5x,"spin-channel ",i2,": ", 8f8.4)'), &
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WRITE( stdout,'(5x,"spin-channel ",i2,": ", 8f8.4)') &
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is,(Hubbard_alpha_m(m1,is,nt)*rytoev, m1=1, ldim)
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ENDDO
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ENDIF
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@ -122,7 +122,7 @@ SUBROUTINE hub_summary()
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l_to_spdf(Hubbard_l(nt),.FALSE.) // ')'
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!
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ldim = 2*Hubbard_l(nt)+1
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WRITE( stdout,'(5x,15f8.4)'), &
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WRITE( stdout,'(5x,15f8.4)') &
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(Hubbard_Um_nc(m1,nt)*rytoev, m1=1, 2*ldim)
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ENDIF
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!
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@ -132,7 +132,7 @@ SUBROUTINE hub_summary()
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l_to_spdf(Hubbard_l(nt),.FALSE.) // ')'
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!
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ldim = 2*Hubbard_l(nt)+1
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WRITE( stdout,'(5x,15f8.4)'), &
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WRITE( stdout,'(5x,15f8.4)') &
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(Hubbard_alpha_m_nc(m1,nt)*rytoev, m1=1, 2*ldim)
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ENDIF
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ENDIF
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@ -493,7 +493,7 @@ DO na = 1, nat
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!
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nt = ityp (na)
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!
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WRITE(manifold, "(i1,a1)")Hubbard_n(nt), l_to_spdf(Hubbard_l(nt),.FALSE.)
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WRITE(manifold, "(i1,a1)") Hubbard_n(nt), l_to_spdf(Hubbard_l(nt),.FALSE.)
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ldim = 2*Hubbard_l(nt)+1
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tralpha = 0.0
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ALLOCATE( eigval_list(0), eigenvecs_current(ldim,ldim,nspin) )
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@ -540,7 +540,7 @@ DO na = 1, nat
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IF (nspin ==1) tralpha = tralpha*2
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!
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WRITE( stdout,'(/5x,"@ ATOM: ",i3," | MANIFOLD: ",a2," | U: ", f4.2, &
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& " | OCCUPATION: ", f10.8," | EIGVALS:", 21i3)'),na,manifold,u,tralpha,(eigval_list(m),m=1,SIZE(eigval_list))
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& " | OCCUPATION: ", f10.8," | EIGVALS:", 21i3)') na,manifold,u,tralpha,(eigval_list(m),m=1,SIZE(eigval_list))
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!
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ELSEIF ( ANY(Hubbard_Um(:,:,nt) .NE. 0.d0) .AND. ALL(Hubbard_alpha_m(:,:,nt) .EQ. 0.d0) ) THEN
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@ -573,7 +573,7 @@ IF (has_second_manifold) THEN
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na = unpert_ats(i)
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nt = ityp (na)
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!
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WRITE(manifold, "(i1,a1)")Hubbard_n(nt), l_to_spdf(Hubbard_l(nt),.FALSE.)
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WRITE(manifold, "(i1,a1)") Hubbard_n(nt), l_to_spdf(Hubbard_l(nt),.FALSE.)
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ldim = 2*Hubbard_l(nt)+1
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tralpha = 0.0
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ALLOCATE( eigval_list(0) )
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@ -612,7 +612,7 @@ IF (has_second_manifold) THEN
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!
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IF (nspin ==1) tralpha = tralpha*2
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WRITE( stdout,'(/5x,"@ ATOM: ",i3," | MANIFOLD: ",a2," | U: ", f4.2, &
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& " | OCCUPATION: ", f10.8," | EIGVALS:", 21i3)'),na,manifold,u,tralpha,(eigval_list(m),m=1,SIZE(eigval_list))
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& " | OCCUPATION: ", f10.8," | EIGVALS:", 21i3)') na,manifold,u,tralpha,(eigval_list(m),m=1,SIZE(eigval_list))
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!
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DEALLOCATE( eigval_list )
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DEALLOCATE( eigenvecs_current)
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@ -713,7 +713,7 @@ DO na = 1, nat
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ENDDO
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!
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WRITE( stdout,'(/5x,"@ ATOM: ",i3," | MANIFOLD: ",a2," | U: ", f4.2, &
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& " | OCCUPATION: ", f10.8," | EIGVALS:", 21i3)'),na,manifold,u,tralpha,(eigval_list(m),m=1,SIZE(eigval_list))
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& " | OCCUPATION: ", f10.8," | EIGVALS:", 21i3)') na,manifold,u,tralpha,(eigval_list(m),m=1,SIZE(eigval_list))
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!
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ELSEIF ( ANY(Hubbard_Um_nc(:,nt) .NE. 0.d0) .AND. &
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ALL(Hubbard_alpha_m_nc(:,nt) .EQ. 0.d0) ) THEN
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@ -779,7 +779,7 @@ IF (has_second_manifold) THEN
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ENDDO
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!
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WRITE( stdout,'(/5x,"@ ATOM: ",i3," | MANIFOLD: ",a2," | U: ", f4.2, &
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& " | OCCUPATION: ", f10.8," | EIGVALS:", 21i3)'),na,manifold,u,tralpha,(eigval_list(m),m=1,SIZE(eigval_list))
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& " | OCCUPATION: ", f10.8," | EIGVALS:", 21i3)') na,manifold,u,tralpha,(eigval_list(m),m=1,SIZE(eigval_list))
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!
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DEALLOCATE( eigval_list )
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DEALLOCATE( eigenvecs_current)
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