Merge branch 'odd-simpson' of gitlab.com:giannozz/q-e into odd-simpson

This commit is contained in:
Paolo Giannozzi 2025-07-14 18:42:37 +02:00
commit 1d8740da09
1 changed files with 10 additions and 10 deletions

View File

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