Commit c8c2eb16 authored by Matthias Redies's avatar Matthias Redies

drop k's and stops from hf_setup

parent ea6b113c
......@@ -52,7 +52,6 @@ CONTAINS
REAL, ALLOCATABLE :: basprod(:)
INTEGER :: degenerat(DIMENSION%neigd2 + 1, kpts%nkpt)
LOGICAL :: skip_kpt(kpts%nkpt)
INTEGER :: g(3)
skip_kpt = .FALSE.
......@@ -61,11 +60,11 @@ CONTAINS
CALL timestart("gen_bz and gen_wavf")
ALLOCATE (zmat(kpts%nkptf), stat=ok)
IF (ok /= 0) STOP 'eigen_hf: failure allocation z_c'
IF (ok /= 0) call judft_error('eigen_hf: failure allocation z_c')
ALLOCATE (eig_irr(DIMENSION%neigd2, kpts%nkpt), stat=ok)
IF (ok /= 0) STOP 'eigen_hf: failure allocation eig_irr'
IF (ok /= 0) call judft_error('eigen_hf: failure allocation eig_irr')
ALLOCATE (hybdat%kveclo_eig(atoms%nlotot, kpts%nkpt), stat=ok)
IF (ok /= 0) STOP 'eigen_hf: failure allocation hybdat%kveclo_eig'
IF (ok /= 0) call judft_error('eigen_hf: failure allocation hybdat%kveclo_eig')
eig_irr = 0
hybdat%kveclo_eig = 0
......@@ -175,22 +174,21 @@ CONTAINS
ALLOCATE (hybdat%pntgpt(-hybdat%pntgptd(1):hybdat%pntgptd(1), -hybdat%pntgptd(2):hybdat%pntgptd(2), &
-hybdat%pntgptd(3):hybdat%pntgptd(3), kpts%nkptf), stat=ok)
IF (ok /= 0) STOP 'eigen_hf: failure allocation pntgpt'
IF (ok /= 0) call judft_error('eigen_hf: failure allocation pntgpt')
hybdat%pntgpt = 0
DO nk = 1, kpts%nkptf
CALL lapw%init(input, noco, kpts, atoms, sym, nk, cell, sym%zrfs)
DO i = 1, lapw%nv(jsp)
g = (/lapw%k1(i, jsp), lapw%k2(i, jsp), lapw%k3(i, jsp)/)
hybdat%pntgpt(g(1), g(2), g(3), nk) = i
hybdat%pntgpt(lapw%gvec(1,i,jsp), lapw%gvec(2,i,jsp), lapw%gvec(3,i,jsp), nk) = i
END DO
END DO
ALLOCATE (basprod(atoms%jmtd), stat=ok)
IF (ok /= 0) STOP 'eigen_hf: failure allocation basprod'
IF (ok /= 0) call judft_error('eigen_hf: failure allocation basprod')
ALLOCATE (hybdat%prodm(hybrid%maxindxm1, hybrid%maxindxp1, 0:hybrid%maxlcutm1, atoms%ntype), stat=ok)
IF (ok /= 0) STOP 'eigen_hf: failure allocation hybdat%prodm'
IF (ok /= 0) call judft_error('eigen_hf: failure allocation hybdat%prodm')
ALLOCATE (hybdat%prod(hybrid%maxindxp1, 0:hybrid%maxlcutm1, atoms%ntype), stat=ok)
IF (ok /= 0) STOP 'eigen_hf: failure allocation hybdat%prod'
IF (ok /= 0) call judft_error('eigen_hf: failure allocation hybdat%prod')
basprod = 0; hybdat%prodm = 0; hybdat%prod%l1 = 0; hybdat%prod%l2 = 0
hybdat%prod%n1 = 0; hybdat%prod%n2 = 0
ALLOCATE (hybdat%nindxp1(0:hybrid%maxlcutm1, atoms%ntype))
......
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