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Fix argument errors in new overfsm routine 

A few errors were introduced in	the conversion of overfsm to .f90 format
This commit is contained in:
Alberto Garcia 2018-06-08 18:37:51 +02:00
parent f50c0fc234
commit 04741dc703
3 changed files with 11 additions and 10 deletions
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2
Src/final_H_f_stress.F
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@ -218,7 +218,7 @@
& Exc, Dxc, dipol, stress, fal, stressl )
! Orthonormalization forces
call overfsm( na_u, na_s, no_u, no_s, scell, xa, indxua, rmaxo,
call overfsm( na_u, na_s, no_l, no_s, scell, xa, indxua, rmaxo,
& lasto, iphorb, isa, maxnh, numh, listhptr, listh,
& spin, Escf, fal, stressl )

16
Src/overfsm.f90
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@ -23,7 +23,7 @@ module m_overfsm
contains
subroutine overfsm(na_u, na_s, no_u, no_s, scell, xa, indxua, rmaxo, &
subroutine overfsm(na_u, na_s, no_l, no_s, scell, xa, indxua, rmaxo, &
lasto, iphorb, isa, maxnd, numd, listdptr, listd, &
spin, Escf, fa, stress)
@ -34,7 +34,7 @@ contains
! **************************** INPUT **********************************
! integer na_u : Number of atoms in unit cell
! integer na_s : Number of atoms in supercell
! integer no_u : Number of orbitals in unit-cell
! integer no_l : Number of orbitals in unit-cell (local)
! integer no_s : Number of orbitals in supercell
! real*8 scell(3,3) : Supercell vectors SCELL(IXYZ,IVECT)
! real*8 xa(3,na_s) : Atomic positions in cartesian coordinates
@ -42,11 +42,11 @@ contains
! real*8 rmaxo : Maximum cutoff for atomic orbitals
! integer maxnd : First dimension of Escf and listd
! integer lasto(0:na_s) : Last orbital index of each atom
! integer iphorb(no) : Orbital index of each orbital in its atom
! integer iphorb(no_s) : Orbital index of each orbital in its atom
! integer isa(na_s) : Species index of each atom
! integer numd(no_u) : Number of nonzero elements of each row
! integer numd(no_l) : Number of nonzero elements of each row
! of Escf
! integer listdptr(no_u) : Pointer to start of rows (-1) of Escf
! integer listdptr(no_l) : Pointer to start of rows (-1) of Escf
! integer listd(maxnd) : Column indexes of the nonzero elements
! of each row of Escf
! type(tSpin) spin : Spin configuration
@ -57,10 +57,10 @@ contains
! *********************************************************************
integer, intent(in) :: na_u, na_s, no_u, no_s
integer, intent(in) :: indxua(na_s), iphorb(no_u), isa(na_s), lasto(0:na_s)
integer, intent(in) :: na_u, na_s, no_l, no_s
integer, intent(in) :: indxua(na_s), iphorb(no_s), isa(na_s), lasto(0:na_s)
integer, intent(in) :: maxnd
integer, intent(in) :: listd(maxnd), numd(no_u), listdptr(no_u)
integer, intent(in) :: listd(maxnd), numd(no_l), listdptr(no_l)
real(dp), intent(inout) :: fa(3,na_u), stress(3,3)
type(tSpin), intent(in) :: spin

3
version.info
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@ -1 +1,2 @@
siesta-4.1--925
siesta-4.1--926