Commit 1b0fb33c authored by Daniel Wortmann's avatar Daniel Wortmann

Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

parents 1fe28a01 2167a163
......@@ -103,4 +103,9 @@ module purge
ml Architecture/KNL
module load intel-para CMake HDF5 libxml2/.2.9.7 ELPA/2017.11.001-hybrid
/work/ias-1/s.rost/fleur_booster/fleur/build/fleur
```
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```
## Developing Fleur
We agreed to use a unified indentation-width of 3.
Hint: [vim](http://vim.wikia.com/wiki/Converting_tabs_to_spaces) [emacs](https://www.gnu.org/software/emacs/manual/html_node/efaq/Changing-the-length-of-a-Tab.html)
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......@@ -21,7 +21,7 @@ CONTAINS
INTEGER :: nsp,n_sigma,i
REAL,ALLOCATABLE:: vsigma(:,:),vsigma_mt(:,:,:)
TYPE(t_gradients)::grad_sigma
TYPE(t_gradients)::grad_vsigma
n_sigma=MERGE(1,3,SIZE(v_xc,2)==1) !Number of contracted gradients in libxc 1 for non-spin-polarized, 3 otherwise
nsp=SIZE(v_xc,1) !no of points
......@@ -32,10 +32,10 @@ CONTAINS
DO i=1,atoms%jri(n)
vsigma_mt(i,:,:)=vsigma_mt(i,:,:)*atoms%rmsh(i,n)**2
ENDDO
ALLOCATE(grad_sigma%gr(3,nsp,n_sigma))
CALL mt_to_grid(xcpot,n_sigma,atoms,sphhar,vsigma_mt,nsp/atoms%jmtd,n,grad=grad_sigma)
ALLOCATE(grad_vsigma%gr(3,nsp,n_sigma))
CALL mt_to_grid(xcpot,n_sigma,atoms,sphhar,vsigma_mt,nsp/atoms%jmtd,n,grad=grad_vsigma)
CALL libxc_postprocess_gga(transpose(grad%vsigma),grad,grad_sigma,v_xc)
CALL libxc_postprocess_gga(transpose(grad%vsigma),grad,grad_vsigma,v_xc)
END SUBROUTINE libxc_postprocess_gga_mt
SUBROUTINE libxc_postprocess_gga_pw(xcpot,stars,cell,v_xc,grad)
......@@ -50,7 +50,7 @@ CONTAINS
COMPLEX,ALLOCATABLE:: vsigma_g(:,:)
REAL,ALLOCATABLE:: vsigma(:,:)
TYPE(t_gradients)::grad_sigma
TYPE(t_gradients)::grad_vsigma
INTEGER :: nsp,n_sigma
nsp=SIZE(v_xc,1) !no of points
......@@ -59,10 +59,10 @@ CONTAINS
vsigma=TRANSPOSE(grad%vsigma) !create a (nsp,n_sigma) matrix
CALL pw_from_grid(xcpot,stars,.FALSE.,vsigma,vsigma_g)
!vsigma_g(:,1)=vsigma_g(:,1)*stars%nstr(:)
ALLOCATE(grad_sigma%gr(3,nsp,n_sigma))
CALL pw_to_grid(xcpot,n_sigma,.false.,stars,cell,vsigma_g,grad_sigma)
ALLOCATE(grad_vsigma%gr(3,nsp,n_sigma))
CALL pw_to_grid(xcpot,n_sigma,.false.,stars,cell,vsigma_g,grad_vsigma)
CALL libxc_postprocess_gga(transpose(grad%vsigma),grad,grad_sigma,v_xc)
CALL libxc_postprocess_gga(transpose(grad%vsigma),grad,grad_vsigma,v_xc)
END SUBROUTINE libxc_postprocess_gga_pw
......@@ -79,41 +79,41 @@ CONTAINS
COMPLEX,ALLOCATABLE:: vsigma_g(:,:)
REAL,ALLOCATABLE:: vsigma(:,:)
TYPE(t_gradients)::grad_sigma
TYPE(t_gradients)::grad_vsigma
INTEGER :: nsp,n_sigma,i
nsp=SIZE(v_xc,1) !no of points
n_sigma=MERGE(1,3,SIZE(v_xc,2)==1) !See in _mt routine
ALLOCATE(vsigma_g(stars%ng3,n_sigma),vsigma(nsp,n_sigma));vsigma_g=0.0
ALLOCATE(grad_sigma%gr(3,nsp,n_sigma))
ALLOCATE(grad_vsigma%gr(3,nsp,n_sigma))
DO i=1,3
vsigma=TRANSPOSE(grad%vsigma) !create a (nsp,n_sigma) matrix
!Multiply with gradient
vsigma(:,1)=vsigma(:,1)*grad%gr(i,:,1)
CALL pw_from_grid(xcpot,stars,.FALSE.,vsigma,vsigma_g)
CALL pw_to_grid(xcpot,n_sigma,.FALSE.,stars,cell,vsigma_g,grad_sigma)
v_xc(:,1)=v_xc(:,1)-2*grad_sigma%gr(i,:,1)
CALL pw_to_grid(xcpot,n_sigma,.FALSE.,stars,cell,vsigma_g,grad_vsigma)
v_xc(:,1)=v_xc(:,1)-2*grad_vsigma%gr(i,:,1)
ENDDO
END SUBROUTINE libxc_postprocess_gga_pw_alt
SUBROUTINE libxc_postprocess_gga(vsigma,grad,grad_sigma,v_xc)
SUBROUTINE libxc_postprocess_gga(vsigma,grad,grad_vsigma,v_xc)
USE m_types
IMPLICIT NONE
REAL,INTENT(IN) :: vsigma(:,:)
TYPE(t_gradients),INTENT(IN):: grad,grad_sigma
TYPE(t_gradients),INTENT(IN):: grad,grad_vsigma
REAL,INTENT(INOUT) :: v_xc(:,:)
INTEGER:: i
IF (SIZE(v_xc,2)==1) THEN !Single spin
DO i=1,SIZE(v_xc,1) !loop over points
v_xc(i,1)=v_xc(i,1)-2*dot_PRODUCT(grad_sigma%gr(:,i,1),grad%gr(:,i,1))-2*vsigma(i,1)*grad%laplace(i,1)
v_xc(i,1)=v_xc(i,1)-2*dot_PRODUCT(grad_vsigma%gr(:,i,1),grad%gr(:,i,1))-2*vsigma(i,1)*grad%laplace(i,1)
ENDDO
ELSE !two spins
DO i=1,SIZE(v_xc,1) !loop over points
v_xc(i,1)=v_xc(i,1)-2*dot_PRODUCT(grad_sigma%gr(:,i,1),grad%gr(:,i,1))-2*vsigma(i,1)*grad%laplace(i,1)-&
dot_PRODUCT(grad_sigma%gr(:,i,2),grad%gr(:,i,2))-vsigma(i,2)*grad%laplace(i,2)
v_xc(i,2)=v_xc(i,2)-2*dot_PRODUCT(grad_sigma%gr(:,i,3),grad%gr(:,i,2))-2*vsigma(i,3)*grad%laplace(i,2)-&
dot_PRODUCT(grad_sigma%gr(:,i,2),grad%gr(:,i,1))-vsigma(i,2)*grad%laplace(i,1)
v_xc(i,1)=v_xc(i,1)-2*dot_PRODUCT(grad_vsigma%gr(:,i,1),grad%gr(:,i,1))-2*vsigma(i,1)*grad%laplace(i,1)-&
dot_PRODUCT(grad_vsigma%gr(:,i,2),grad%gr(:,i,2))-vsigma(i,2)*grad%laplace(i,2)
v_xc(i,2)=v_xc(i,2)-2*dot_PRODUCT(grad_vsigma%gr(:,i,3),grad%gr(:,i,2))-2*vsigma(i,3)*grad%laplace(i,2)-&
dot_PRODUCT(grad_vsigma%gr(:,i,2),grad%gr(:,i,1))-vsigma(i,2)*grad%laplace(i,1)
ENDDO
END IF
......
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