Commit 7dde3b90 authored by Matthias Redies's avatar Matthias Redies

format kp_perturb & make if f90 instead of F90

parent 47fcb5b9
......@@ -15,7 +15,7 @@ hybrid/hsfock.F90
hybrid/subvxc.F90
hybrid/add_Vnonlocal.F90
hybrid/hf_setup.F90
hybrid/kp_perturbation.F90
hybrid/kp_perturbation.f90
hybrid/symm_hf.F90
hybrid/trafo.F90
hybrid/exponential_integral.f90
......
MODULE m_kp_perturbation
USE m_types_hybdat
USE m_types_hybdat
CONTAINS
SUBROUTINE ibs_correction( &
nk, atoms, &
input, jsp, &
hybdat, mpdata,hybinp, &
input, jsp, &
hybdat, mpdata, hybinp, &
lapw, kpts, nkpti, &
cell, mnobd, &
sym, &
......@@ -39,7 +39,7 @@ CONTAINS
! - arrays -
COMPLEX, INTENT(INOUT):: olap_ibsc(:,:,:,:)
COMPLEX, INTENT(INOUT):: olap_ibsc(:, :, :, :)
COMPLEX, INTENT(INOUT):: proj_ibsc(:, :, :)!(3,mnobd,hybdat%nbands(nk))
! - local scalars -
INTEGER :: i, itype, ieq, iatom, iatom1, iband, iband1
......@@ -104,7 +104,7 @@ CONTAINS
! read in z coefficient from direct access file z at k-point nk
call read_z(z, kpts%nkptf*(jsp - 1) + nk)
call read_z(z, kpts%nkptf*(jsp - 1) + nk)
! construct local orbital consisting of radial function times spherical harmonic
! where the radial function vanishes on the MT sphere boundary
......@@ -145,7 +145,7 @@ CONTAINS
END DO
! calculate lo wavefunction coefficients
allocate(cmt_lo(input%neig, -atoms%llod:atoms%llod, atoms%nlod, atoms%nat))
allocate (cmt_lo(input%neig, -atoms%llod:atoms%llod, atoms%nlod, atoms%nat))
cmt_lo = 0
iatom = 0
ic = 0
......@@ -222,7 +222,7 @@ CONTAINS
END DO
idum = maxval(lmp_start)
allocate(cmt_apw(input%neig, idum, atoms%nat))
allocate (cmt_apw(input%neig, idum, atoms%nat))
cmt_apw = 0
DO i = 1, lapw%nv(jsp)
kvec = kpts%bk(:, nk) + lapw%gvec(:, i, jsp)
......@@ -286,9 +286,9 @@ CONTAINS
! construct radial functions (complex) for the first order
! incomplete basis set correction
allocate(u1(atoms%jmtd, 3, mnobd, (atoms%lmaxd + 1)**2, atoms%nat), stat=ok)!hybdat%nbands
allocate (u1(atoms%jmtd, 3, mnobd, (atoms%lmaxd + 1)**2, atoms%nat), stat=ok)!hybdat%nbands
IF (ok /= 0) call judft_error('kp_perturbation: failure allocation u1')
allocate(u2(atoms%jmtd, 3, mnobd, (atoms%lmaxd + 1)**2, atoms%nat), stat=ok)!hybdat%nbands
allocate (u2(atoms%jmtd, 3, mnobd, (atoms%lmaxd + 1)**2, atoms%nat), stat=ok)!hybdat%nbands
IF (ok /= 0) call judft_error('kp_perturbation: failure allocation u2')
u1 = 0; u2 = 0
......@@ -706,10 +706,10 @@ CONTAINS
!
SUBROUTINE dwavefproducts( &
dcprod, nk, bandi1, bandf1, bandi2, bandf2, lwrite, &
input,atoms, mpdata, hybinp, &
input, atoms, mpdata, hybinp, &
cell, &
hybdat, kpts, nkpti, lapw, &
jsp, &
jsp, &
eig_irr)
USE m_wrapper
......@@ -717,7 +717,7 @@ CONTAINS
IMPLICIT NONE
TYPE(t_hybdat), INTENT(IN) :: hybdat
TYPE(t_input),INTENT(IN) ::input
TYPE(t_input), INTENT(IN) ::input
TYPE(t_mpdata), intent(in) :: mpdata
TYPE(t_hybinp), INTENT(IN) :: hybinp
TYPE(t_cell), INTENT(IN) :: cell
......@@ -732,7 +732,7 @@ CONTAINS
! - arrays -
REAL, INTENT(IN) :: eig_irr(:,:)
REAL, INTENT(IN) :: eig_irr(:, :)
COMPLEX, INTENT(OUT) :: dcprod(bandi2:bandf2, bandi1:bandf1, 3)
! - local scalars -
......@@ -745,10 +745,10 @@ CONTAINS
!
CALL momentum_matrix( &
dcprod, nk, bandi1, bandf1, bandi2, bandf2, &
input,atoms, mpdata, hybinp, &
input, atoms, mpdata, hybinp, &
cell, &
hybdat, kpts, lapw, &
jsp)
jsp)
! __
! Calculate expansion coefficients -i < uj | \/ | ui > / ( ei - ej ) for periodic function ui
......@@ -780,10 +780,10 @@ CONTAINS
!
SUBROUTINE momentum_matrix( &
momentum, nk, bandi1, bandf1, bandi2, bandf2, &
input,atoms, mpdata, hybinp, &
input, atoms, mpdata, hybinp, &
cell, &
hybdat, kpts, lapw, &
jsp)
jsp)
USE m_olap
USE m_wrapper
......@@ -794,7 +794,7 @@ CONTAINS
USE m_types
USE m_io_hybinp
IMPLICIT NONE
TYPE(t_input),INTENT(IN) :: input
TYPE(t_input), INTENT(IN) :: input
TYPE(t_hybdat), INTENT(IN) :: hybdat
TYPE(t_mpdata), intent(in) :: mpdata
TYPE(t_hybinp), INTENT(IN) :: hybinp
......@@ -843,7 +843,7 @@ CONTAINS
! read in z coefficients from direct access file z at kpoint nk
call read_z(z, kpts%nkptf*(jsp - 1) + nk)
call read_z(z, kpts%nkptf*(jsp - 1) + nk)
!CALL intgrf_init(atoms%ntype,atoms%jmtd,atoms%jri,atoms%dx,atoms%rmsh,hybdat%gridf)
gpt(:, 1:lapw%nv(jsp)) = lapw%gvec(:, 1:lapw%nv(jsp), jsp)
......
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