Commit 21cbdb54 authored by Alexander Neukirchen's avatar Alexander Neukirchen

Accidentally killed a line in the main method; wholly beautified outcdn.f90

parent 1df444fc
......@@ -490,6 +490,7 @@ CONTAINS
l_cont = l_cont.AND.(iter < 50) ! Security stop for non-converging nested PBE calculations
END IF
IF (hybrid%l_subvxc) THEN
results%te_hfex%valence = 0
END IF
ELSE
l_cont = l_cont.AND.(iter < input%itmax)
......
This diff is collapsed.
......@@ -10,16 +10,16 @@ MODULE m_divergence
CONTAINS
SUBROUTINE mt_div(n,atoms,sphhar,sym,xcB,div)
!-----------------------------------------------------------------------------!
!By use of the cartesian components of a field, its radial/angular derivati- !
!ves in the muffin tin at each spherical grid point and the corresponding an- !
!gles: !
! !
!Make the divergence of said field in real space and store it as a source !
!density, again represented by mt-coefficients in a potden. !
! !
!Code by A. Neukirchen, September 2019 !
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------
!By use of the cartesian components of a field, its radial/angular derivati-
!ves in the muffin tin at each spherical grid point and the corresponding an-
!gles:
!
!Make the divergence of said field in real space and store it as a source
!density, again represented by mt-coefficients in a potden.
!
!Code by A. Neukirchen, September 2019
!-----------------------------------------------------------------------------
USE m_mt_tofrom_grid
IMPLICIT NONE
......@@ -76,15 +76,15 @@ CONTAINS
END SUBROUTINE mt_div
SUBROUTINE pw_div(ifftxc3,jspins,stars,cell,noco,sym,xcB,div)
!-----------------------------------------------------------------------------!
!By use of the cartesian components of a field and its carthesian derivatives !
!in the interstitial/vacuum region at each grid point: !
! !
!Make the divergence of said field in real space and store it as a source !
!density, again represented by pw-coefficients in a potden. !
! !
!Code by A. Neukirchen, September 2019 !
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------
!By use of the cartesian components of a field and its cartesian derivatives
!in the interstitial/vacuum region at each grid point:
!
!Make the divergence of said field in real space and store it as a source
!density, again represented by pw-coefficients in a potden.
!
!Code by A. Neukirchen, September 2019
!-----------------------------------------------------------------------------
USE m_pw_tofrom_grid
IMPLICIT NONE
......@@ -125,10 +125,10 @@ CONTAINS
USE m_types
USE m_constants
IMPLICIT NONE
!-----------------------------------------------------------------------------!
!Use the two divergence subroutines above to now put the complete divergence !
!of a field into a t_potden variable. !
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------
!Use the two divergence subroutines above to now put the complete divergence
!of a field into a t_potden variable.
!-----------------------------------------------------------------------------
INTEGER, INTENT(IN) :: jspins, n, ifftxc3
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_sphhar), INTENT(IN) :: sphhar
......@@ -146,16 +146,16 @@ CONTAINS
END SUBROUTINE divergence
SUBROUTINE mt_grad(n,atoms,sphhar,sym,den,gradphi)
!-----------------------------------------------------------------------------!
!By use of the cartesian components of a field, its radial/angular derivati- !
!ves in the muffin tin at each spherical grid point and the corresponding an- !
!gles: !
! !
!Make the divergence of said field in real space and store it as a source !
!density, again represented by mt-coefficients in a potden. !
! !
!Code by A. Neukirchen, September 2019 !
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------
!By use of the cartesian components of a field, its radial/angular derivati-
!ves in the muffin tin at each spherical grid point and the corresponding an-
!gles:
!
!Make the divergence of said field in real space and store it as a source
!density, again represented by mt-coefficients in a potden.
!
!Code by A. Neukirchen, September 2019
!-----------------------------------------------------------------------------
USE m_constants
USE m_mt_tofrom_grid
......@@ -207,15 +207,15 @@ CONTAINS
END SUBROUTINE mt_grad
SUBROUTINE pw_grad(ifftxc3,jspins,stars,cell,noco,sym,den,gradphi)
!-----------------------------------------------------------------------------!
!By use of the cartesian components of a field and its carthesian derivatives !
!in the interstitial/vacuum region at each grid point: !
! !
!Make the divergence of said field in real space and store it as a source !
!density, again represented by pw-coefficients in a potden. !
! !
!Code by A. Neukirchen, September 2019 !
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------
!By use of the cartesian components of a field and its cartesian derivatives
!in the interstitial/vacuum region at each grid point:
!
!Make the divergence of said field in real space and store it as a source
!density, again represented by pw-coefficients in a potden.
!
!Code by A. Neukirchen, September 2019
!-----------------------------------------------------------------------------
USE m_constants
USE m_pw_tofrom_grid
......@@ -258,10 +258,10 @@ CONTAINS
USE m_constants
USE m_mt_tofrom_grid
IMPLICIT NONE
!-----------------------------------------------------------------------------!
!Use the two gradient subroutines above to now put the complete gradient !
!of a potential into a t_potden variable. !
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------
!Use the two gradient subroutines above to now put the complete gradient
!of a potential into a t_potden variable.
!-----------------------------------------------------------------------------
INTEGER, INTENT(IN) :: jspins, n, ifftxc3
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_sphhar), INTENT(IN) :: sphhar
......
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