Commit e11f4835 authored by Miriam Hinzen's avatar Miriam Hinzen

git wants me to add main/fleur.F90 although this is not modified

parent e5e541fa
init/compileinfo.h init/compileinfo.h
io/xml/inputSchema.h
*~ *~
\#* \#*
build build
......
...@@ -22,7 +22,7 @@ endif() ...@@ -22,7 +22,7 @@ endif()
include("cmake/CompilerConfig.txt") include("cmake/CompilerConfig.txt")
include("cmake/ReportConfig.txt") include("cmake/ReportConfig.txt")
include("cmake/Generate_Schema.cmake")
include("cmake/Files_and_Targets.txt") include("cmake/Files_and_Targets.txt")
include("cmake/filespecific.cmake") include("cmake/filespecific.cmake")
......
...@@ -116,7 +116,7 @@ ...@@ -116,7 +116,7 @@
REAL, INTENT (INOUT) :: rh(DIMENSION%msh,atoms%ntype) REAL, INTENT (INOUT) :: rh(DIMENSION%msh,atoms%ntype)
! .. ! ..
! .. Local Scalars .. ! .. Local Scalars ..
COMPLEX czero,carg,VALUE,slope,ci COMPLEX czero,carg,VALUE,slope,ci,c_ph
REAL dif,dxx,g,gz,dtildh,& REAL dif,dxx,g,gz,dtildh,&
& rkappa,sign,signz,tol_14,z,zero,zvac,& & rkappa,sign,signz,tol_14,z,zero,zvac,&
& g2,phi,gamma,qq & g2,phi,gamma,qq
...@@ -223,7 +223,7 @@ ...@@ -223,7 +223,7 @@
& ,calledby ="cdnovlp") & ,calledby ="cdnovlp")
ENDIF ENDIF
acoff(n) = rh(atoms%jri(n),n) * EXP( alpha(n)*atoms%rmt(n)*atoms%rmt(n) ) acoff(n) = rh(atoms%jri(n),n) * EXP( alpha(n)*atoms%rmt(n)*atoms%rmt(n) )
WRITE (6,FMT=8010) alpha(n),acoff(n) !WRITE (6,FMT=8010) alpha(n),acoff(n)
DO j = 1,atoms%jri(n) - 1 DO j = 1,atoms%jri(n) - 1
rh(j,n) = acoff(n) * EXP( -alpha(n)*rat(j,n)**2 ) rh(j,n) = acoff(n) * EXP( -alpha(n)*rat(j,n)**2 )
ENDDO ENDDO
...@@ -300,6 +300,7 @@ ...@@ -300,6 +300,7 @@
! ---> sum over gz-stars ! ---> sum over gz-stars
DO 250 kz = m0,stars%mx3 DO 250 kz = m0,stars%mx3
ig3 = stars%ig(k1,k2,kz) ig3 = stars%ig(k1,k2,kz)
c_ph = stars%rgphs(k1,k2,kz) ! phase factor for invs=T & zrfs=F
! ----> use only stars within the g_max sphere (oct.97 shz) ! ----> use only stars within the g_max sphere (oct.97 shz)
IF (ig3.NE.0) THEN IF (ig3.NE.0) THEN
nz = 1 nz = 1
...@@ -308,8 +309,8 @@ ...@@ -308,8 +309,8 @@
DO 240 nrz = 1,nz DO 240 nrz = 1,nz
signz = 3. - 2.*nrz signz = 3. - 2.*nrz
carg = ci*sign*signz*gz carg = ci*sign*signz*gz
VALUE = VALUE + qpwc(ig3)* EXP(carg*cell%z1) VALUE = VALUE + c_ph*qpwc(ig3)* EXP(carg*cell%z1)
slope = slope + carg*qpwc(ig3)* EXP(carg*cell%z1) slope = slope + c_ph*carg*qpwc(ig3)* EXP(carg*cell%z1)
240 ENDDO 240 ENDDO
END IF END IF
250 ENDDO 250 ENDDO
......
...@@ -105,7 +105,7 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st ...@@ -105,7 +105,7 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st
TYPE (t_force) :: force TYPE (t_force) :: force
TYPE (t_eigVecCoeffs) :: eigVecCoeffs TYPE (t_eigVecCoeffs) :: eigVecCoeffs
TYPE (t_usdus) :: usdus TYPE (t_usdus) :: usdus
TYPE (t_zMat) :: zMat TYPE (t_mat) :: zMat
TYPE (t_gVacMap) :: gVacMap TYPE (t_gVacMap) :: gVacMap
CALL timestart("cdnval") CALL timestart("cdnval")
......
...@@ -91,7 +91,7 @@ CONTAINS ...@@ -91,7 +91,7 @@ CONTAINS
TYPE(t_cell),INTENT(IN) :: cell TYPE(t_cell),INTENT(IN) :: cell
TYPE(t_kpts),INTENT(IN) :: kpts TYPE(t_kpts),INTENT(IN) :: kpts
TYPE(t_atoms),INTENT(IN) :: atoms TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_zMat),INTENT(IN) :: zMat TYPE(t_mat),INTENT(IN) :: zMat
TYPE(t_potden),INTENT(INOUT) :: den TYPE(t_potden),INTENT(INOUT) :: den
TYPE(t_results),INTENT(INOUT) :: results TYPE(t_results),INTENT(INOUT) :: results
TYPE(t_dos), INTENT(INOUT) :: dos TYPE(t_dos), INTENT(INOUT) :: dos
...@@ -232,8 +232,8 @@ CONTAINS ...@@ -232,8 +232,8 @@ CONTAINS
q0_22 = zero q0_22 = zero
IF (.NOT.zmat%l_real ) THEN IF (.NOT.zmat%l_real ) THEN
DO nu = 1 , ne DO nu = 1 , ne
q0_11 = q0_11 + we(nu) * CPP_BLAS_cdotc(lapw%nv(1),zMat%z_c(1,nu),1,zMat%z_c(1,nu),1) q0_11 = q0_11 + we(nu) * CPP_BLAS_cdotc(lapw%nv(1),zMat%data_c(1,nu),1,zMat%data_c(1,nu),1)
q0_22 = q0_22 + we(nu) * CPP_BLAS_cdotc(lapw%nv(2),zMat%z_c(lapw%nv(1)+atoms%nlotot+1,nu),1, zMat%z_c(lapw%nv(1)+atoms%nlotot+1,nu),1) q0_22 = q0_22 + we(nu) * CPP_BLAS_cdotc(lapw%nv(2),zMat%data_c(lapw%nv(1)+atoms%nlotot+1,nu),1, zMat%data_c(lapw%nv(1)+atoms%nlotot+1,nu),1)
ENDDO ENDDO
ENDIF ENDIF
q0_11 = q0_11/cell%omtil q0_11 = q0_11/cell%omtil
...@@ -241,11 +241,11 @@ CONTAINS ...@@ -241,11 +241,11 @@ CONTAINS
ELSE ELSE
IF (zmat%l_real) THEN IF (zmat%l_real) THEN
DO nu = 1 , ne DO nu = 1 , ne
q0=q0+we(nu)*CPP_BLAS_sdot(lapw%nv(jspin),zMat%z_r(1,nu),1,zMat%z_r(1,nu),1) q0=q0+we(nu)*CPP_BLAS_sdot(lapw%nv(jspin),zMat%data_r(1,nu),1,zMat%data_r(1,nu),1)
ENDDO ENDDO
ELSE ELSE
DO nu = 1 , ne DO nu = 1 , ne
q0=q0+we(nu) *REAL(CPP_BLAS_cdotc(lapw%nv(jspin),zMat%z_c(1,nu),1,zMat%z_c(1,nu),1)) q0=q0+we(nu) *REAL(CPP_BLAS_cdotc(lapw%nv(jspin),zMat%data_c(1,nu),1,zMat%data_c(1,nu),1))
ENDDO ENDDO
ENDIF ENDIF
q0 = q0/cell%omtil q0 = q0/cell%omtil
...@@ -315,19 +315,19 @@ CONTAINS ...@@ -315,19 +315,19 @@ CONTAINS
!------> map WF into FFTbox !------> map WF into FFTbox
IF (noco%l_ss) THEN IF (noco%l_ss) THEN
DO iv = 1 , lapw%nv(1) DO iv = 1 , lapw%nv(1)
psi1r( iv1d(iv,1) ) = REAL( zMat%z_c(iv,nu) ) psi1r( iv1d(iv,1) ) = REAL( zMat%data_c(iv,nu) )
psi1i( iv1d(iv,1) ) = AIMAG( zMat%z_c(iv,nu) ) psi1i( iv1d(iv,1) ) = AIMAG( zMat%data_c(iv,nu) )
ENDDO ENDDO
DO iv = 1 , lapw%nv(2) DO iv = 1 , lapw%nv(2)
psi2r( iv1d(iv,2) ) = REAL(zMat%z_c(lapw%nv(1)+atoms%nlotot+iv,nu)) psi2r( iv1d(iv,2) ) = REAL(zMat%data_c(lapw%nv(1)+atoms%nlotot+iv,nu))
psi2i( iv1d(iv,2) ) = AIMAG(zMat%z_c(lapw%nv(1)+atoms%nlotot+iv,nu)) psi2i( iv1d(iv,2) ) = AIMAG(zMat%data_c(lapw%nv(1)+atoms%nlotot+iv,nu))
ENDDO ENDDO
ELSE ELSE
DO iv = 1 , lapw%nv(jspin) DO iv = 1 , lapw%nv(jspin)
psi1r( iv1d(iv,jspin) ) = REAL( zMat%z_c(iv,nu) ) psi1r( iv1d(iv,jspin) ) = REAL( zMat%data_c(iv,nu) )
psi1i( iv1d(iv,jspin) ) = AIMAG( zMat%z_c(iv,nu) ) psi1i( iv1d(iv,jspin) ) = AIMAG( zMat%data_c(iv,nu) )
psi2r(iv1d(iv,jspin))=REAL( zMat%z_c(lapw%nv(1)+atoms%nlotot+iv,nu)) psi2r(iv1d(iv,jspin))=REAL( zMat%data_c(lapw%nv(1)+atoms%nlotot+iv,nu))
psi2i(iv1d(iv,jspin))=AIMAG(zMat%z_c(lapw%nv(1)+atoms%nlotot+iv,nu)) psi2i(iv1d(iv,jspin))=AIMAG(zMat%data_c(lapw%nv(1)+atoms%nlotot+iv,nu))
ENDDO ENDDO
ENDIF ENDIF
...@@ -337,12 +337,12 @@ CONTAINS ...@@ -337,12 +337,12 @@ CONTAINS
!------> map WF into FFTbox !------> map WF into FFTbox
IF (zmat%l_real) THEN IF (zmat%l_real) THEN
DO iv = 1 , lapw%nv(jspin) DO iv = 1 , lapw%nv(jspin)
psir( iv1d(iv,jspin) ) = zMat%z_r(iv,nu) psir( iv1d(iv,jspin) ) = zMat%data_r(iv,nu)
ENDDO ENDDO
ELSE ELSE
DO iv = 1 , lapw%nv(jspin) DO iv = 1 , lapw%nv(jspin)
psir( iv1d(iv,jspin) ) = REAL(zMat%z_c(iv,nu)) psir( iv1d(iv,jspin) ) = REAL(zMat%data_c(iv,nu))
psii( iv1d(iv,jspin) ) = AIMAG(zMat%z_c(iv,nu)) psii( iv1d(iv,jspin) ) = AIMAG(zMat%data_c(iv,nu))
ENDDO ENDDO
ENDIF ENDIF
ENDIF ENDIF
...@@ -384,7 +384,7 @@ CONTAINS ...@@ -384,7 +384,7 @@ CONTAINS
DO i = 1,3 DO i = 1,3
s = s + xk(i)*cell%bmat(i,j) s = s + xk(i)*cell%bmat(i,j)
ENDDO ENDDO
kpsir( iv1d(iv,jspin) ) = s * zMat%z_r(iv,nu) kpsir( iv1d(iv,jspin) ) = s * zMat%data_r(iv,nu)
ENDDO ENDDO
CALL rfft(isn,stars%kq1_fft,stars%kq2_fft,stars%kq3_fft+1,stars%kq1_fft,stars%kq2_fft,stars%kq3_fft,& CALL rfft(isn,stars%kq1_fft,stars%kq2_fft,stars%kq3_fft+1,stars%kq1_fft,stars%kq2_fft,stars%kq3_fft,&
nw1,nw2,nw3,wsave,kpsir(ifftq3d), kpsir(-ifftq2)) nw1,nw2,nw3,wsave,kpsir(ifftq3d), kpsir(-ifftq2))
...@@ -427,8 +427,8 @@ CONTAINS ...@@ -427,8 +427,8 @@ CONTAINS
DO i = 1,3 DO i = 1,3
s = s + xk(i)*cell%bmat(i,j) s = s + xk(i)*cell%bmat(i,j)
ENDDO ENDDO
kpsir( iv1d(iv,jspin) ) = s * REAL(zMat%z_c(iv,nu)) kpsir( iv1d(iv,jspin) ) = s * REAL(zMat%data_c(iv,nu))
kpsii( iv1d(iv,jspin) ) = s * AIMAG(zMat%z_c(iv,nu)) kpsii( iv1d(iv,jspin) ) = s * AIMAG(zMat%data_c(iv,nu))
ENDDO ENDDO
!-------------------------------- !--------------------------------
...@@ -668,12 +668,12 @@ CONTAINS ...@@ -668,12 +668,12 @@ CONTAINS
IF ( ABS( q0 - REAL(cwk(1)) )/q0 .GT. tol_3 ) THEN IF ( ABS( q0 - REAL(cwk(1)) )/q0 .GT. tol_3 ) THEN
WRITE(99,*) "XX:",ne,lapw%nv WRITE(99,*) "XX:",ne,lapw%nv
IF (zmat%l_real) THEN IF (zmat%l_real) THEN
DO istr=1,SIZE(zMat%z_r,2) DO istr=1,SIZE(zMat%data_r,2)
WRITE(99,*) "X:",istr,zMat%z_r(:,istr) WRITE(99,*) "X:",istr,zMat%data_r(:,istr)
ENDDO ENDDO
ELSE ELSE
DO istr=1,SIZE(zMat%z_c,2) DO istr=1,SIZE(zMat%data_c,2)
WRITE(99,*) "X:",istr,zMat%z_c(:,istr) WRITE(99,*) "X:",istr,zMat%data_c(:,istr)
ENDDO ENDDO
ENDIF ENDIF
WRITE ( 6,'(''bad quality of charge density'',2f13.8)')q0, REAL( cwk(1) ) WRITE ( 6,'(''bad quality of charge density'',2f13.8)')q0, REAL( cwk(1) )
......
...@@ -19,7 +19,7 @@ CONTAINS ...@@ -19,7 +19,7 @@ CONTAINS
TYPE(t_stars),INTENT(IN) :: stars TYPE(t_stars),INTENT(IN) :: stars
TYPE(t_cell),INTENT(IN) :: cell TYPE(t_cell),INTENT(IN) :: cell
TYPE(t_atoms),INTENT(IN) :: atoms TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_zMat),INTENT(IN) :: zMat TYPE(t_mat),INTENT(IN) :: zMat
TYPE(t_slab),INTENT(INOUT):: slab TYPE(t_slab),INTENT(INOUT):: slab
! !
! .. Scalar Arguments .. ! .. Scalar Arguments ..
...@@ -65,11 +65,11 @@ CONTAINS ...@@ -65,11 +65,11 @@ CONTAINS
q1 = 0.0 q1 = 0.0
IF (zmat%l_real) THEN IF (zmat%l_real) THEN
DO i = 1,lapw%nv(isp) DO i = 1,lapw%nv(isp)
q1 = q1 + zMat%z_r(i,n)*zMat%z_r(i,n) q1 = q1 + zMat%data_r(i,n)*zMat%data_r(i,n)
ENDDO ENDDO
ELSE ELSE
DO i = 1,lapw%nv(isp) DO i = 1,lapw%nv(isp)
q1 = q1 + REAL(zMat%z_c(i,n)*CONJG(zMat%z_c(i,n))) q1 = q1 + REAL(zMat%data_c(i,n)*CONJG(zMat%data_c(i,n)))
ENDDO ENDDO
ENDIF ENDIF
z_z(1) = q1/cell%omtil z_z(1) = q1/cell%omtil
...@@ -90,11 +90,11 @@ CONTAINS ...@@ -90,11 +90,11 @@ CONTAINS
phase = stars%rgphs(ix1,iy1,iz1)/ (stars%nstr(ind)*cell%omtil) phase = stars%rgphs(ix1,iy1,iz1)/ (stars%nstr(ind)*cell%omtil)
phasep = stars%rgphs(-ix1,-iy1,-iz1)/ (stars%nstr(indp)*cell%omtil) phasep = stars%rgphs(-ix1,-iy1,-iz1)/ (stars%nstr(indp)*cell%omtil)
IF (zmat%l_real) THEN IF (zmat%l_real) THEN
z_z(ind) = z_z(ind) + zMat%z_r(j,n)*zMat%z_r(i,n)*REAL(phase) z_z(ind) = z_z(ind) + zMat%data_r(j,n)*zMat%data_r(i,n)*REAL(phase)
z_z(indp) = z_z(indp) + zMat%z_r(i,n)*zMat%z_r(j,n)*REAL(phasep) z_z(indp) = z_z(indp) + zMat%data_r(i,n)*zMat%data_r(j,n)*REAL(phasep)
ELSE ELSE
z_z(ind) = z_z(ind) +zMat%z_c(j,n)*CONJG(zMat%z_c(i,n))*phase z_z(ind) = z_z(ind) +zMat%data_c(j,n)*CONJG(zMat%data_c(i,n))*phase
z_z(indp)= z_z(indp)+zMat%z_c(i,n)*CONJG(zMat%z_c(j,n))*phasep z_z(indp)= z_z(indp)+zMat%data_c(i,n)*CONJG(zMat%data_c(j,n))*phasep
ENDIF ENDIF
ENDDO ENDDO
ENDDO ENDDO
......
...@@ -59,7 +59,7 @@ CONTAINS ...@@ -59,7 +59,7 @@ CONTAINS
TYPE(t_cell),INTENT(IN) :: cell TYPE(t_cell),INTENT(IN) :: cell
TYPE(t_kpts),INTENT(IN) :: kpts TYPE(t_kpts),INTENT(IN) :: kpts
TYPE(t_atoms),INTENT(IN) :: atoms TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_zMat),INTENT(IN) :: zMat TYPE(t_mat),INTENT(IN) :: zMat
TYPE(t_gVacMap),INTENT(IN) :: gVacMap TYPE(t_gVacMap),INTENT(IN) :: gVacMap
TYPE(t_potden),INTENT(INOUT) :: den TYPE(t_potden),INTENT(INOUT) :: den
TYPE(t_dos), INTENT(INOUT) :: dos TYPE(t_dos), INTENT(INOUT) :: dos
...@@ -317,11 +317,11 @@ CONTAINS ...@@ -317,11 +317,11 @@ CONTAINS
t_1(l,m)*stars%sk2(irec2)*dbss(m),0.0)/& t_1(l,m)*stars%sk2(irec2)*dbss(m),0.0)/&
((wronk_1)*SQRT(cell%omtil)) ((wronk_1)*SQRT(cell%omtil))
IF (zmat%l_real) THEN IF (zmat%l_real) THEN
ac_1(l,m,:ne,ispin) = ac_1(l,m,:ne,ispin) + zMat%z_r(kspin,:ne)*av_1 ac_1(l,m,:ne,ispin) = ac_1(l,m,:ne,ispin) + zMat%data_r(kspin,:ne)*av_1
bc_1(l,m,:ne,ispin) = bc_1(l,m,:ne,ispin) + zMat%z_r(kspin,:ne)*bv_1 bc_1(l,m,:ne,ispin) = bc_1(l,m,:ne,ispin) + zMat%data_r(kspin,:ne)*bv_1
ELSE ELSE
ac_1(l,m,:ne,ispin) = ac_1(l,m,:ne,ispin) + zMat%z_c(kspin,:ne)*av_1 ac_1(l,m,:ne,ispin) = ac_1(l,m,:ne,ispin) + zMat%data_c(kspin,:ne)*av_1
bc_1(l,m,:ne,ispin) = bc_1(l,m,:ne,ispin) + zMat%z_c(kspin,:ne)*bv_1 bc_1(l,m,:ne,ispin) = bc_1(l,m,:ne,ispin) + zMat%data_c(kspin,:ne)*bv_1
END IF END IF
END DO ! -mb:mb END DO ! -mb:mb
END IF END IF
...@@ -360,11 +360,11 @@ CONTAINS ...@@ -360,11 +360,11 @@ CONTAINS
bv = c_1 * CMPLX( dt(l),zks* t(l) ) bv = c_1 * CMPLX( dt(l),zks* t(l) )
! -----> loop over basis functions ! -----> loop over basis functions
IF (zmat%l_real) THEN IF (zmat%l_real) THEN
ac(l,:ne,ispin) = ac(l,:ne,ispin) + zMat%z_r(kspin,:ne)*av ac(l,:ne,ispin) = ac(l,:ne,ispin) + zMat%data_r(kspin,:ne)*av
bc(l,:ne,ispin) = bc(l,:ne,ispin) + zMat%z_r(kspin,:ne)*bv bc(l,:ne,ispin) = bc(l,:ne,ispin) + zMat%data_r(kspin,:ne)*bv
ELSE ELSE
ac(l,:ne,ispin) = ac(l,:ne,ispin) + zMat%z_c(kspin,:ne)*av ac(l,:ne,ispin) = ac(l,:ne,ispin) + zMat%data_c(kspin,:ne)*av
bc(l,:ne,ispin) = bc(l,:ne,ispin) + zMat%z_c(kspin,:ne)*bv bc(l,:ne,ispin) = bc(l,:ne,ispin) + zMat%data_c(kspin,:ne)*bv
ENDIF ENDIF
ENDDO ENDDO
!---> end of spin loop !---> end of spin loop
...@@ -417,11 +417,11 @@ CONTAINS ...@@ -417,11 +417,11 @@ CONTAINS
t_1(l,m)*stars%sk2(irec2)*dbss(m),0.0)/& t_1(l,m)*stars%sk2(irec2)*dbss(m),0.0)/&
((wronk_1)*SQRT(cell%omtil)) ((wronk_1)*SQRT(cell%omtil))
IF (zmat%l_real) THEN IF (zmat%l_real) THEN
ac_1(l,m,:ne,jspin) = ac_1(l,m,:ne,jspin) + zMat%z_r(k,:ne)*av_1 ac_1(l,m,:ne,jspin) = ac_1(l,m,:ne,jspin) + zMat%data_r(k,:ne)*av_1
bc_1(l,m,:ne,jspin) = bc_1(l,m,:ne,jspin) + zMat%z_r(k,:ne)*bv_1 bc_1(l,m,:ne,jspin) = bc_1(l,m,:ne,jspin) + zMat%data_r(k,:ne)*bv_1
ELSE ELSE
ac_1(l,m,:ne,jspin) = ac_1(l,m,:ne,jspin) + zMat%z_c(k,:ne)*av_1 ac_1(l,m,:ne,jspin) = ac_1(l,m,:ne,jspin) + zMat%data_c(k,:ne)*av_1
bc_1(l,m,:ne,jspin) = bc_1(l,m,:ne,jspin) + zMat%z_c(k,:ne)*bv_1 bc_1(l,m,:ne,jspin) = bc_1(l,m,:ne,jspin) + zMat%data_c(k,:ne)*bv_1
ENDIF ENDIF
END DO ! -mb:mb END DO ! -mb:mb
END IF END IF
...@@ -455,11 +455,11 @@ CONTAINS ...@@ -455,11 +455,11 @@ CONTAINS
bv = c_1 * CMPLX( dt(l),zks* t(l) ) bv = c_1 * CMPLX( dt(l),zks* t(l) )
! -----> loop over basis functions ! -----> loop over basis functions
IF (zmat%l_real) THEN IF (zmat%l_real) THEN
ac(l,:ne,jspin) = ac(l,:ne,jspin) + zMat%z_r(k,:ne)*av ac(l,:ne,jspin) = ac(l,:ne,jspin) + zMat%data_r(k,:ne)*av
bc(l,:ne,jspin) = bc(l,:ne,jspin) + zMat%z_r(k,:ne)*bv bc(l,:ne,jspin) = bc(l,:ne,jspin) + zMat%data_r(k,:ne)*bv
ELSE ELSE
ac(l,:ne,jspin) = ac(l,:ne,jspin) + zMat%z_c(k,:ne)*av ac(l,:ne,jspin) = ac(l,:ne,jspin) + zMat%data_c(k,:ne)*av
bc(l,:ne,jspin) = bc(l,:ne,jspin) + zMat%z_c(k,:ne)*bv bc(l,:ne,jspin) = bc(l,:ne,jspin) + zMat%data_c(k,:ne)*bv
ENDIF ENDIF
ENDDO ENDDO
END IF ! D1 END IF ! D1
......
...@@ -33,7 +33,7 @@ CONTAINS ...@@ -33,7 +33,7 @@ CONTAINS
TYPE(t_atoms), INTENT(IN) :: atoms TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_lapw), INTENT(IN) :: lapw TYPE(t_lapw), INTENT(IN) :: lapw
TYPE(t_cell), INTENT(IN) :: cell TYPE(t_cell), INTENT(IN) :: cell
TYPE(t_zMat), INTENT(IN) :: zMat TYPE(t_mat), INTENT(IN) :: zMat
TYPE(t_force), OPTIONAL, INTENT(INOUT) :: force TYPE(t_force), OPTIONAL, INTENT(INOUT) :: force
! .. Scalar Arguments .. ! .. Scalar Arguments ..
...@@ -70,15 +70,15 @@ CONTAINS ...@@ -70,15 +70,15 @@ CONTAINS
!+gu_con !+gu_con
IF (noco%l_noco) THEN IF (noco%l_noco) THEN
IF (noco%l_ss) THEN IF (noco%l_ss) THEN
ctmp = term1*CONJG(ylm(ll1+m+1))*ccchi(iintsp)*zMat%z_c(lapw%nv(1)+atoms%nlotot+nbasf,i) ctmp = term1*CONJG(ylm(ll1+m+1))*ccchi(iintsp)*zMat%data_c(lapw%nv(1)+atoms%nlotot+nbasf,i)
ELSE ELSE
ctmp = term1*CONJG(ylm(ll1+m+1))*( ccchi(1)*zMat%z_c(nbasf,i)+ccchi(2)*zMat%z_c(lapw%nv(1)+atoms%nlotot+nbasf,i) ) ctmp = term1*CONJG(ylm(ll1+m+1))*( ccchi(1)*zMat%data_c(nbasf,i)+ccchi(2)*zMat%data_c(lapw%nv(1)+atoms%nlotot+nbasf,i) )
ENDIF ENDIF
ELSE ELSE
IF (zMat%l_real) THEN IF (zMat%l_real) THEN
ctmp = zMat%z_r(nbasf,i)*term1*CONJG(ylm(ll1+m+1)) ctmp = zMat%data_r(nbasf,i)*term1*CONJG(ylm(ll1+m+1))
ELSE ELSE
ctmp = zMat%z_c(nbasf,i)*term1*CONJG(ylm(ll1+m+1)) ctmp = zMat%data_c(nbasf,i)*term1*CONJG(ylm(ll1+m+1))
ENDIF ENDIF
ENDIF ENDIF
acof(i,lm,na) = acof(i,lm,na) + ctmp*alo1(lo) acof(i,lm,na) = acof(i,lm,na) + ctmp*alo1(lo)
......
...@@ -24,7 +24,7 @@ CONTAINS ...@@ -24,7 +24,7 @@ CONTAINS
TYPE(t_noco),INTENT(IN) :: noco TYPE(t_noco),INTENT(IN) :: noco
TYPE(t_sym),INTENT(IN) :: sym TYPE(t_sym),INTENT(IN) :: sym
TYPE(t_atoms),INTENT(IN) :: atoms TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_zMat),INTENT(IN) :: zMat TYPE(t_mat),INTENT(IN) :: zMat
! .. ! ..
! .. Scalar Arguments .. ! .. Scalar Arguments ..
INTEGER, INTENT (IN) :: iintsp INTEGER, INTENT (IN) :: iintsp
...@@ -88,15 +88,15 @@ CONTAINS ...@@ -88,15 +88,15 @@ CONTAINS
lm = ll1 + m lm = ll1 + m
IF (noco%l_noco) THEN IF (noco%l_noco) THEN
IF (noco%l_ss) THEN IF (noco%l_ss) THEN
ctmp = clotmp(m)* ccchi(iintsp)*zMat%z_c(kspin+nbasf,ie) ctmp = clotmp(m)* ccchi(iintsp)*zMat%data_c(kspin+nbasf,ie)
ELSE ELSE
ctmp = clotmp(m)*( ccchi(1)*zMat%z_c(nbasf,ie)+ccchi(2)*zMat%z_c(kspin+nbasf,ie) ) ctmp = clotmp(m)*( ccchi(1)*zMat%data_c(nbasf,ie)+ccchi(2)*zMat%data_c(kspin+nbasf,ie) )
ENDIF ENDIF
ELSE ELSE
IF (zmat%l_real) THEN IF (zmat%l_real) THEN
ctmp = zMat%z_r(nbasf,ie)*clotmp(m) ctmp = zMat%data_r(nbasf,ie)*clotmp(m)
ELSE ELSE
ctmp = zMat%z_c(nbasf,ie)*clotmp(m) ctmp = zMat%data_c(nbasf,ie)*clotmp(m)
ENDIF ENDIF
ENDIF ENDIF
acof(ie,lm,na) = acof(ie,lm,na) +ctmp*alo1(lo,ntyp) acof(ie,lm,na) = acof(ie,lm,na) +ctmp*alo1(lo,ntyp)
...@@ -136,15 +136,15 @@ CONTAINS ...@@ -136,15 +136,15 @@ CONTAINS
lm = ll1 + m lm = ll1 + m
IF (noco%l_noco) THEN IF (noco%l_noco) THEN
IF (noco%l_ss) THEN IF (noco%l_ss) THEN
ctmp = clotmp(m)*ccchi(iintsp)*zMat%z_c(kspin+nbasf,ie) ctmp = clotmp(m)*ccchi(iintsp)*zMat%data_c(kspin+nbasf,ie)
ELSE ELSE
ctmp = clotmp(m)*( ccchi(1)*zMat%z_c(nbasf,ie)+ccchi(2)*zMat%z_c(kspin+nbasf,ie) ) ctmp = clotmp(m)*( ccchi(1)*zMat%data_c(nbasf,ie)+ccchi(2)*zMat%data_c(kspin+nbasf,ie) )
ENDIF ENDIF
ELSE ELSE
IF (zmat%l_real) THEN IF (zmat%l_real) THEN
ctmp = zMat%z_r(nbasf,ie)*clotmp(m) ctmp = zMat%data_r(nbasf,ie)*clotmp(m)
ELSE ELSE
ctmp = zMat%z_c(nbasf,ie)*clotmp(m) ctmp = zMat%data_c(nbasf,ie)*clotmp(m)
END IF END IF
ENDIF ENDIF
acof(ie,lm,na) = acof(ie,lm,na) +ctmp*alo1(lo,ntyp) acof(ie,lm,na) = acof(ie,lm,na) +ctmp*alo1(lo,ntyp)
...@@ -158,7 +158,7 @@ CONTAINS ...@@ -158,7 +158,7 @@ CONTAINS
cveccof(i,m,ie,lo,na)=cveccof(i,m,ie,lo,na)+fgp(i)*ctmp*clo1(lo,ntyp) cveccof(i,m,ie,lo,na)=cveccof(i,m,ie,lo,na)+fgp(i)*ctmp*clo1(lo,ntyp)
ENDDO ENDDO
IF (noco%l_soc.AND.sym%invs) THEN IF (noco%l_soc.AND.sym%invs) THEN
ctmp = zMat%z_c(nbasf,ie) * CONJG(clotmp(m))*(-1)**(l-m) ctmp = zMat%data_c(nbasf,ie) * CONJG(clotmp(m))*(-1)**(l-m)
na2 = sym%invsatnr(na) na2 = sym%invsatnr(na)
lmp = ll1 - m lmp = ll1 - m
acof(ie,lmp,na2) = acof(ie,lmp,na2) +ctmp*alo1(lo,ntyp) acof(ie,lmp,na2) = acof(ie,lmp,na2) +ctmp*alo1(lo,ntyp)
......
...@@ -25,7 +25,7 @@ CONTAINS ...@@ -25,7 +25,7 @@ CONTAINS
TYPE(t_sym),INTENT(IN) :: sym TYPE(t_sym),INTENT(IN) :: sym
TYPE(t_cell),INTENT(IN) :: cell TYPE(t_cell),INTENT(IN) :: cell
TYPE(t_atoms),INTENT(IN) :: atoms TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_zMat),INTENT(IN) :: zMat TYPE(t_mat),INTENT(IN) :: zMat
TYPE(t_force),OPTIONAL,INTENT(INOUT) :: force TYPE(t_force),OPTIONAL,INTENT(INOUT) :: force
! .. ! ..