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fleur
Commit 353a5964 authored by Daniel Wortmann's avatar Daniel Wortmann
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Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

parents faeb8b0c 8f68d992
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Showing with 47 additions and 32 deletions
hybrid/wavefproducts.F90
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......@@ -11,10 +11,10 @@
PUBLIC wavefproducts_inv, wavefproducts_inv5
CONTAINS
SUBROUTINE wavefproducts_noinv(bandi,bandf,nk,iq,dimension,jsp,& !cprod,&
SUBROUTINE wavefproducts_noinv(bandi,bandf,nk,iq,dimension,input,jsp,& !cprod,&
& cell,atoms,hybrid,hybdat,&
& kpts,mnobd,&
& lapw,sym,nbasm_mt,nkqpt,cprod)
& lapw,sym,noco,nbasm_mt,nkqpt,cprod)
USE m_constants
......@@ -24,10 +24,12 @@
USE m_io_hybrid
IMPLICIT NONE
TYPE(t_input),INTENT(IN) :: input
TYPE(t_hybdat),INTENT(IN) :: hybdat
TYPE(t_dimension),INTENT(IN) :: dimension
TYPE(t_hybrid),INTENT(IN) :: hybrid
TYPE(t_sym),INTENT(IN) :: sym
TYPE(t_noco),INTENT(IN) :: noco
TYPE(t_cell),INTENT(IN) :: cell
TYPE(t_kpts),INTENT(IN) :: kpts
TYPE(t_atoms),INTENT(IN) :: atoms
......@@ -55,7 +57,7 @@
INTEGER :: k,ic1,ioffset,ibando
INTEGER :: q,idum,m
INTEGER :: nbasm_ir
INTEGER :: nbasmmt
INTEGER :: nbasmmt, nbasfcn
INTEGER :: ok
REAL :: rdum,svol,s2,pi
REAL :: mtthr= 0
......@@ -81,12 +83,10 @@
COMPLEX :: cmt_nk(dimension%neigd,hybrid%maxlmindx,atoms%nat)
COMPLEX,ALLOCATABLE :: cprod_ir(:,:,:)
TYPE(t_mat) :: z_nk,z_kqpt
TYPE(t_lapw) :: lapw_nkqpt
CALL timestart("wavefproducts_noinv")
call z_nk%alloc(.false.,dimension%nbasfcn,dimension%neigd)
call z_kqpt%alloc(.false.,dimension%nbasfcn,dimension%neigd)
!
! preparations
!
svol = sqrt(cell%omtil)
s2 = sqrt(2d0)
......@@ -130,23 +130,21 @@
cprod = 0
! read in z at current k-point nk
CALL lapw_nkqpt%init(input,noco,kpts,atoms,sym,nkqpt,cell,sym%zrfs)
nbasfcn = MERGE(lapw%nv(1)+lapw%nv(2)+2*atoms%nlotot,lapw%nv(1)+atoms%nlotot,noco%l_noco)
call z_nk%alloc(.false.,nbasfcn,dimension%neigd)
nbasfcn = MERGE(lapw_nkqpt%nv(1)+lapw_nkqpt%nv(2)+2*atoms%nlotot,lapw_nkqpt%nv(1)+atoms%nlotot,noco%l_noco)
call z_kqpt%alloc(.false.,nbasfcn,dimension%neigd)
call read_z(z_nk,nk)
call read_z(z_kqpt,nkqpt)
! read in cmt coefficients from direct access file cmt
call read_cmt(cmt_nk,nk)
!
! IR contribution
!
CALL timestart("wavefproducts_noinv IR")
! read in z_kqpt
call read_z(z_kqpt,nkqpt)
DO igpt = 1,hybrid%ngptm(iq)
igptp = hybrid%pgptm(igpt,iq)
......@@ -294,11 +292,11 @@
SUBROUTINE wavefproducts_inv(&
& bandi,bandf,dimension,jsp,atoms,&
& bandi,bandf,dimension,input,jsp,atoms,&
& lapw,kpts,&
& nk,iq,hybdat,mnobd,hybrid,&
& parent,cell,&
& nbasm_mt,sym,&
& nbasm_mt,sym,noco,&
& nkqpt,cprod)
USE m_util , ONLY : modulo1
......@@ -309,8 +307,10 @@
IMPLICIT NONE
TYPE(t_hybdat),INTENT(IN) :: hybdat
TYPE(t_dimension),INTENT(IN) :: dimension
TYPE(t_input),INTENT(IN) :: input
TYPE(t_hybrid),INTENT(IN) :: hybrid
TYPE(t_sym),INTENT(IN) :: sym
TYPE(t_noco),INTENT(IN) :: noco
TYPE(t_cell),INTENT(IN) :: cell
TYPE(t_kpts),INTENT(IN) :: kpts
TYPE(t_atoms),INTENT(IN) :: atoms
......@@ -335,7 +335,7 @@
INTEGER :: i,ikpt,ic,iband,iband1,igpt,igptp, ibando,iatom,iiatom,itype,ieq, ishift,ioffset,iatom1,iatom2
INTEGER :: l ,p,l1,m1,l2,m2,p1,p2,n,ok
INTEGER :: lm,lm1,lm2,lm_0,lm_00,lm1_0,lm2_0, lmp1,lmp2,lmp3,lmp4,lp1,lp2
INTEGER :: j,ll,m
INTEGER :: j,ll,m, nbasfcn
INTEGER :: nbasm_ir
REAL :: svol,sr2
REAL :: rdum,rfac,rfac1,rfac2,rdum1, rdum2
......@@ -373,11 +373,10 @@
COMPLEX :: cmthlp(dimension%neigd),cmthlp1(dimension%neigd)
COMPLEX :: cexp(atoms%nat),cexp_nk(atoms%nat)
TYPE(t_mat) :: z_nk,z_kqpt
TYPE(t_lapw) :: lapw_nkqpt
CALL timestart("wavefproducts_inv")
CALL timestart("wavefproducts_inv IR")
call z_nk%alloc(.true.,dimension%nbasfcn,dimension%neigd)
call z_kqpt%alloc(.true.,dimension%nbasfcn,dimension%neigd)
svol = sqrt(cell%omtil)
sr2 = sqrt(2d0)
......@@ -410,14 +409,15 @@
! read in z at current k-point nk
CALL lapw_nkqpt%init(input,noco,kpts,atoms,sym,nkqpt,cell,sym%zrfs)
nbasfcn = MERGE(lapw%nv(1)+lapw%nv(2)+2*atoms%nlotot,lapw%nv(1)+atoms%nlotot,noco%l_noco)
call z_nk%alloc(.true.,nbasfcn,dimension%neigd)
nbasfcn = MERGE(lapw_nkqpt%nv(1)+lapw_nkqpt%nv(2)+2*atoms%nlotot,lapw_nkqpt%nv(1)+atoms%nlotot,noco%l_noco)
call z_kqpt%alloc(.true.,nbasfcn,dimension%neigd)
call read_z(z_nk,nk)
! read in z_kqpt
call read_z(z_kqpt,nkqpt)
DO igpt = 1, hybrid%ngptm(iq)
igptp = hybrid%pgptm(igpt,iq)
ghelp = hybrid%gptm(:,igptp)- g_t(:)
......@@ -1290,7 +1290,7 @@
INTEGER :: lm,lm1,lm2,lm_0,lm_00,lm1_0,lm2_0, lmp1,lmp2,lmp3,lmp4,lp1,lp2
INTEGER :: j,ll,m
INTEGER :: nbasm_ir,ngpt0
INTEGER :: n1,n2
INTEGER :: n1,n2, nbasfcn
REAL :: svol,sr2
REAL :: rdum,rfac,rfac1,rfac2,rdum1,rdum2
REAL :: sin1,sin2,cos1,cos2,add1,add2
......@@ -1326,9 +1326,6 @@
CALL timestart("wavefproducts_inv5")
CALL timestart("wavefproducts_inv5 IR")
call z_nk%alloc(.true.,dimension%nbasfcn,dimension%neigd)
call z_kqpt%alloc(.true.,dimension%nbasfcn,dimension%neigd)
cprod = 0
svol = sqrt(cell%omtil)
......@@ -1362,6 +1359,10 @@
!
CALL lapw_nkqpt%init(input,noco,kpts,atoms,sym,nkqpt,cell,sym%zrfs)
nbasfcn = MERGE(lapw%nv(1)+lapw%nv(2)+2*atoms%nlotot,lapw%nv(1)+atoms%nlotot,noco%l_noco)
call z_nk%alloc(.true.,nbasfcn,dimension%neigd)
nbasfcn = MERGE(lapw_nkqpt%nv(1)+lapw_nkqpt%nv(2)+2*atoms%nlotot,lapw_nkqpt%nv(1)+atoms%nlotot,noco%l_noco)
call z_kqpt%alloc(.true.,nbasfcn,dimension%neigd)
! read in z at k-point nk and nkqpt
CALL read_z(z_nk,nk)
......@@ -1463,6 +1464,16 @@
END DO
cprod(ic,:,:) = rarr2(:,:)
END DO
WRITE(2005,*) 'Point B'
DO n2 = 1, 1
DO n1 = 1, 2
DO ic = 1, 20
WRITE(2010,'(3i7,f15.8)') ic, n1, n2, cprod(ic,n1,n2)
END DO
END DO
END DO
DEALLOCATE(z0,stepfunc,pointer,gpt0)
CALL timestop("wavefproducts_inv5 IR")
......@@ -1679,8 +1690,10 @@
add2 = rdum2*rfac2 - rdum1*rfac1
DO i = 1,hybrid%nindxm1(l,itype)
j = lm1 + i
IF ((j.LE.20).AND.(ibando.LE.2).AND.(iband.LE.1)) WRITE(2030,'(3i7,3f15.8)') j, ibando, iband, cprod(j,ibando,iband), hybdat%prodm(i,n,l,itype), add1
cprod(j,ibando,iband) = cprod(j,ibando,iband) + hybdat%prodm(i,n,l,itype)*add1!( cos1 + sin2 )
j = lm2 + i
IF ((j.LE.20).AND.(ibando.LE.2).AND.(iband.LE.1)) WRITE(2030,'(3i7,3f15.8)') j, ibando, iband, cprod(j,ibando,iband), hybdat%prodm(i,n,l,itype), add2
cprod(j,ibando,iband) = cprod(j,ibando,iband) + hybdat%prodm(i,n,l,itype)*add2!( cos2 - sin1 )
END DO !i -> loop over mixed basis functions
......@@ -2306,7 +2319,7 @@
INTEGER :: igptm,iigptm
INTEGER :: q,idum
INTEGER :: nbasm_ir,ngpt0
INTEGER :: nbasmmt
INTEGER :: nbasmmt, nbasfcn
INTEGER :: ok,m
REAL :: rdum,svol,s2
......@@ -2335,8 +2348,6 @@
COMPLEX,ALLOCATABLE :: stepfunc(:,:,:)
COMPLEX,ALLOCATABLE :: z0(:,:)
call z_nk%alloc(.false.,dimension%nbasfcn,dimension%neigd)
call z_kqpt%alloc(.false.,dimension%nbasfcn,dimension%neigd)
call timestart("wavefproducts_noinv5")
call timestart("wavefproducts_noinv5 IR")
cprod = 0
......@@ -2373,6 +2384,10 @@
! compute G's fulfilling |bk(:,nkqpt) + G| <= rkmax
!
CALL lapw_nkqpt%init(input,noco,kpts,atoms,sym,nkqpt,cell,sym%zrfs)
nbasfcn = MERGE(lapw%nv(1)+lapw%nv(2)+2*atoms%nlotot,lapw%nv(1)+atoms%nlotot,noco%l_noco)
call z_nk%alloc(.false.,nbasfcn,dimension%neigd)
nbasfcn = MERGE(lapw_nkqpt%nv(1)+lapw_nkqpt%nv(2)+2*atoms%nlotot,lapw_nkqpt%nv(1)+atoms%nlotot,noco%l_noco)
call z_kqpt%alloc(.false.,nbasfcn,dimension%neigd)
! read in z at k-point nk and nkqpt
......
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