Commit 9d781379 authored by Matthias Redies's avatar Matthias Redies

Merge branch 'intent_out_branch' into 'develop'

Intent out branch

See merge request fleur/fleur!58
parents 0681ab3f 77a18069
This diff is collapsed.
......@@ -30,13 +30,14 @@ CONTAINS
TYPE(t_sym), INTENT(IN) :: sym
TYPE(t_kpts), INTENT(IN) :: kpts
INTEGER, INTENT(IN) :: nk
INTEGER, INTENT(OUT) :: nsymop
INTEGER, INTENT(INOUT) :: nsymop
INTEGER, INTENT(INOUT) :: rrot(:,:,:) ! 3,3,sym%nsym
INTEGER, INTENT(INOUT) :: psym(:) ! Note: psym is only filled up to index nsymop
INTEGER :: i
REAL :: rotkpt(3)
nsymop = 0
! calculate rotations in reciprocal space
DO i = 1, sym%nsym
IF (i <= sym%nop) THEN
......@@ -96,7 +97,7 @@ CONTAINS
! - scalars -
INTEGER, INTENT(IN) :: nk
INTEGER, INTENT(IN) :: jsp
INTEGER, INTENT(OUT) :: nkpt_EIBZ
INTEGER, INTENT(INOUT) :: nkpt_EIBZ
INTEGER, INTENT(IN) :: nsymop
! - arrays -
......@@ -146,7 +147,7 @@ CONTAINS
COMPLEX, ALLOCATABLE :: rep_d(:, :, :)
LOGICAL, ALLOCATABLE :: symequivalent(:, :)
parent = 0; nsest = 0; indx_sest = 0;
parent = 0; nsest = 0; indx_sest = 0; nkpt_EIBZ =0;
WRITE (6, '(A)') new_line('n')//new_line('n')//'### subroutine: symm ###'
......@@ -214,7 +215,7 @@ CONTAINS
! determine the factor n_q, that means the number of symmetrie operations of the little group of bk(:,nk)
! which keep q (in EIBZ) invariant
allocate(n_q(nkpt_EIBZ), source=0)
ic = 0
n_q = 0
DO ikpt = 1, kpts%nkptf
......
......@@ -545,15 +545,17 @@ CONTAINS
! Returns the spherical harmonics Y_lm(^rvec) for l = 0,...,ll in Y(1,...,(ll+1)**2).
SUBROUTINE harmonicsr(Y, rvec, ll)
use m_judft
use m_constants, only: CMPLX_NOT_INITALIZED
IMPLICIT NONE
INTEGER, INTENT(IN) :: ll
REAL, INTENT(IN) :: rvec(:)
COMPLEX, INTENT(OUT) :: Y((ll + 1)**2)
COMPLEX, INTENT(INOUT) :: Y((ll + 1)**2)
REAL :: stheta, ctheta, sphi, cphi, r, rvec1(3)
INTEGER :: l, lm
COMPLEX :: c
COMPLEX, PARAMETER :: img = (0.0, 1.0)
Y = CMPLX_NOT_INITALIZED
Y(1) = 0.282094791773878
IF (ll == 0) RETURN
......
......@@ -768,7 +768,7 @@ CONTAINS
IMPLICIT NONE
INTEGER, INTENT(IN) :: n
COMPLEX, INTENT(IN) :: carr(n)
COMPLEX, INTENT(OUT) :: cfac
COMPLEX, INTENT(INOUT) :: cfac
REAL :: rdum, rmax
INTEGER :: i
......@@ -810,7 +810,7 @@ CONTAINS
INTEGER, INTENT(IN) :: maxlcutm
INTEGER, INTENT(IN) :: nbasp
LOGICAL, INTENT(IN) :: writevec
INTEGER, INTENT(OUT) :: igptm_out
INTEGER, INTENT(INOUT) :: igptm_out
! - arrays -
INTEGER, INTENT(IN) :: rrot(:,:), invrrot(:,:)
INTEGER, INTENT(IN) :: lcutm(atoms%ntype),&
......@@ -825,7 +825,7 @@ CONTAINS
COMPLEX, INTENT(IN) :: dwgn(-maxlcutm:maxlcutm,&
-maxlcutm:maxlcutm,&
0:maxlcutm)
COMPLEX, INTENT(OUT) :: vecout(nbasm(ikpt0))
COMPLEX, INTENT(INOUT) :: vecout(nbasm(ikpt0))
! - private scalars -
INTEGER :: itype, ieq, ic, l, n, i, nn, i1, i2, j1, j2
......@@ -841,6 +841,8 @@ CONTAINS
COMPLEX :: vecin1(nbasm(ikpt0))
COMPLEX :: carr(mpdata%n_g(ikpt0))
igptm_out=-1;vecout=CMPLX_NOT_INITALIZED
IF (iop <= sym%nop) THEN
isym = iop
trs = .false.
......
......@@ -35,7 +35,7 @@ CONTAINS
INTEGER, INTENT(IN) :: bandi, bandf, bandoi, bandof
INTEGER, INTENT(IN) :: jsp, nk, iq
INTEGER, INTENT(IN) :: nbasm_mt
INTEGER, INTENT(OUT) :: nkqpt
INTEGER, INTENT(INOUT) :: nkqpt
! - arrays -
REAL, INTENT(INOUT) :: cprod(hybdat%maxbasm1, bandoi:bandof, bandf - bandi + 1)
......@@ -46,7 +46,7 @@ CONTAINS
CALL timestart("wavefproducts_inv5")
cprod = 0.0
cprod = 0.0;nkqpt=-1
kqpthlp = kpts%bkf(:, nk) + kpts%bkf(:, iq)
! kqpt can lie outside the first BZ, transfer it back
kqpt = kpts%to_first_bz(kqpthlp)
......
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