Commit f3069f7f authored by Matthias Redies's avatar Matthias Redies

mt_to_grid has no more nsp

parent 548e2d2b
...@@ -45,7 +45,7 @@ CONTAINS ...@@ -45,7 +45,7 @@ CONTAINS
END IF END IF
END SUBROUTINE init_mt_grid END SUBROUTINE init_mt_grid
SUBROUTINE mt_to_grid(xcpot, jspins, atoms, sphhar, den_mt, nsp, n, grad, ch) SUBROUTINE mt_to_grid(xcpot, jspins, atoms, sphhar, den_mt, n, grad, ch)
USE m_grdchlh USE m_grdchlh
USE m_mkgylm USE m_mkgylm
IMPLICIT NONE IMPLICIT NONE
...@@ -53,7 +53,7 @@ CONTAINS ...@@ -53,7 +53,7 @@ CONTAINS
TYPE(t_atoms), INTENT(IN) :: atoms TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_sphhar), INTENT(IN) :: sphhar TYPE(t_sphhar), INTENT(IN) :: sphhar
REAL, INTENT(IN) :: den_mt(:, 0:, :) REAL, INTENT(IN) :: den_mt(:, 0:, :)
INTEGER, INTENT(IN) :: n, jspins, nsp INTEGER, INTENT(IN) :: n, jspins
REAL, INTENT(OUT), OPTIONAL :: ch(:, :) REAL, INTENT(OUT), OPTIONAL :: ch(:, :)
TYPE(t_gradients), INTENT(INOUT):: grad TYPE(t_gradients), INTENT(INOUT):: grad
...@@ -61,9 +61,10 @@ CONTAINS ...@@ -61,9 +61,10 @@ CONTAINS
REAL, ALLOCATABLE :: chdr(:, :), chdt(:, :), chdf(:, :), ch_tmp(:, :) REAL, ALLOCATABLE :: chdr(:, :), chdt(:, :), chdf(:, :), ch_tmp(:, :)
REAL, ALLOCATABLE :: chdrr(:, :), chdtt(:, :), chdff(:, :), chdtf(:, :) REAL, ALLOCATABLE :: chdrr(:, :), chdtt(:, :), chdff(:, :), chdtf(:, :)
REAL, ALLOCATABLE :: chdrt(:, :), chdrf(:, :) REAL, ALLOCATABLE :: chdrt(:, :), chdrf(:, :)
INTEGER:: nd, lh, js, jr, kt, k INTEGER:: nd, lh, js, jr, kt, k, nsp
nd = atoms%ntypsy(SUM(atoms%neq(:n - 1)) + 1) nd = atoms%ntypsy(SUM(atoms%neq(:n - 1)) + 1)
nsp = atoms%nsp()
ALLOCATE (chlh(atoms%jmtd, 0:sphhar%nlhd, jspins)) ALLOCATE (chlh(atoms%jmtd, 0:sphhar%nlhd, jspins))
ALLOCATE (ch_tmp(nsp, jspins)) ALLOCATE (ch_tmp(nsp, jspins))
......
...@@ -34,7 +34,7 @@ CONTAINS ...@@ -34,7 +34,7 @@ CONTAINS
CALL init_mt_grid(nsp,4,atoms,sphhar,xcpot,sym) CALL init_mt_grid(nsp,4,atoms,sphhar,xcpot,sym)
DO n=1,atoms%ntype DO n=1,atoms%ntype
CALL mt_to_grid(xcpot,4,atoms,sphhar,den%mt(:,0:,n,:),nsp,n,grad,ch) CALL mt_to_grid(xcpot,4,atoms,sphhar,den%mt(:,0:,n,:),n,grad,ch)
DO imesh = 1,nsp*atoms%jri(n) DO imesh = 1,nsp*atoms%jri(n)
rho_11 = ch(imesh,1) rho_11 = ch(imesh,1)
...@@ -112,7 +112,7 @@ CONTAINS ...@@ -112,7 +112,7 @@ CONTAINS
CALL init_mt_grid(nsp,4,atoms,sphhar,xcpot,sym) CALL init_mt_grid(nsp,4,atoms,sphhar,xcpot,sym)
DO n=1,atoms%ntype DO n=1,atoms%ntype
CALL mt_to_grid(xcpot,4,atoms,sphhar,vtot%mt(:,0:,n,:),nsp,n,grad,ch) CALL mt_to_grid(xcpot,4,atoms,sphhar,vtot%mt(:,0:,n,:),n,grad,ch)
DO imesh = 1,nsp*atoms%jri(n) DO imesh = 1,nsp*atoms%jri(n)
vup = ch(imesh,1) vup = ch(imesh,1)
vdown = ch(imesh,2) vdown = ch(imesh,2)
......
...@@ -99,7 +99,7 @@ CONTAINS ...@@ -99,7 +99,7 @@ CONTAINS
#endif #endif
DO n = n_start,atoms%ntype,n_stride DO n = n_start,atoms%ntype,n_stride
CALL mt_to_grid(xcpot, input%jspins, atoms,sphhar,den%mt(:,0:,n,:),nsp,n,grad,ch) CALL mt_to_grid(xcpot, input%jspins, atoms,sphhar,den%mt(:,0:,n,:),n,grad,ch)
! !
! calculate the ex.-cor. potential ! calculate the ex.-cor. potential
CALL xcpot%get_vxc(input%jspins,ch(:nsp*atoms%jri(n),:),v_xc(:nsp*atoms%jri(n),:),v_x(:nsp*atoms%jri(n),:),grad) CALL xcpot%get_vxc(input%jspins,ch(:nsp*atoms%jri(n),:),v_xc(:nsp*atoms%jri(n),:),v_x(:nsp*atoms%jri(n),:),grad)
......
...@@ -31,7 +31,7 @@ CONTAINS ...@@ -31,7 +31,7 @@ CONTAINS
vsigma_mt(i,:,:)=vsigma_mt(i,:,:)*atoms%rmsh(i,n)**2 vsigma_mt(i,:,:)=vsigma_mt(i,:,:)*atoms%rmsh(i,n)**2
ENDDO ENDDO
ALLOCATE(grad_vsigma%gr(3,nsp,n_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 mt_to_grid(xcpot,n_sigma,atoms,sphhar,vsigma_mt,n,grad=grad_vsigma)
CALL libxc_postprocess_gga(transpose(grad%vsigma),grad,grad_vsigma,v_xc) CALL libxc_postprocess_gga(transpose(grad%vsigma),grad,grad_vsigma,v_xc)
END SUBROUTINE libxc_postprocess_gga_mt END SUBROUTINE libxc_postprocess_gga_mt
......
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