diff --git a/.gitignore b/.gitignore
index 43b3699bd31d13f3ce11081a0e18a2ec5f3ff17d..f1e13850e69eb96040d6fbf372e48b5c38fe897e 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1,4 +1,5 @@
init/compileinfo.h
+io/xml/inputSchema.h
*~
\#*
build
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 308db518a1e2ccba3520aab79da153ad7f343f91..f1cdab1e4b1518db2186cf47db70ff5f9fe13e61 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -22,7 +22,7 @@ endif()
include("cmake/CompilerConfig.txt")
include("cmake/ReportConfig.txt")
-
+include("cmake/Generate_Schema.cmake")
include("cmake/Files_and_Targets.txt")
include("cmake/filespecific.cmake")
diff --git a/cdn/cdnovlp.F90 b/cdn/cdnovlp.F90
index 61cc2dc3c969341f027dff546da8e68648e7b11b..18e44b0a6391bbd20b707c94fb155ba56f58c955 100644
--- a/cdn/cdnovlp.F90
+++ b/cdn/cdnovlp.F90
@@ -116,7 +116,7 @@
REAL, INTENT (INOUT) :: rh(DIMENSION%msh,atoms%ntype)
! ..
! .. Local Scalars ..
- COMPLEX czero,carg,VALUE,slope,ci
+ COMPLEX czero,carg,VALUE,slope,ci,c_ph
REAL dif,dxx,g,gz,dtildh,&
& rkappa,sign,signz,tol_14,z,zero,zvac,&
& g2,phi,gamma,qq
@@ -223,7 +223,7 @@
& ,calledby ="cdnovlp")
ENDIF
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
rh(j,n) = acoff(n) * EXP( -alpha(n)*rat(j,n)**2 )
ENDDO
@@ -300,6 +300,7 @@
! ---> sum over gz-stars
DO 250 kz = m0,stars%mx3
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)
IF (ig3.NE.0) THEN
nz = 1
@@ -308,8 +309,8 @@
DO 240 nrz = 1,nz
signz = 3. - 2.*nrz
carg = ci*sign*signz*gz
- VALUE = VALUE + qpwc(ig3)* EXP(carg*cell%z1)
- slope = slope + carg*qpwc(ig3)* EXP(carg*cell%z1)
+ VALUE = VALUE + c_ph*qpwc(ig3)* EXP(carg*cell%z1)
+ slope = slope + c_ph*carg*qpwc(ig3)* EXP(carg*cell%z1)
240 ENDDO
END IF
250 ENDDO
diff --git a/cdn/cdnval.F90 b/cdn/cdnval.F90
index 28fa3126723d46b23a6749957ce3338e9be6c1c1..b1d5eb0d05a10b4f6706dad47382855e2561413a 100644
--- a/cdn/cdnval.F90
+++ b/cdn/cdnval.F90
@@ -105,7 +105,7 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st
TYPE (t_force) :: force
TYPE (t_eigVecCoeffs) :: eigVecCoeffs
TYPE (t_usdus) :: usdus
- TYPE (t_zMat) :: zMat
+ TYPE (t_mat) :: zMat
TYPE (t_gVacMap) :: gVacMap
CALL timestart("cdnval")
diff --git a/cdn/pwden.F90 b/cdn/pwden.F90
index 766d177e746fa1627417b8920ea84ed2fed78b86..4e3c74c7a5a2e9998b7eefdb1f7522fafd605e0a 100644
--- a/cdn/pwden.F90
+++ b/cdn/pwden.F90
@@ -91,7 +91,7 @@ CONTAINS
TYPE(t_cell),INTENT(IN) :: cell
TYPE(t_kpts),INTENT(IN) :: kpts
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_results),INTENT(INOUT) :: results
TYPE(t_dos), INTENT(INOUT) :: dos
@@ -232,8 +232,8 @@ CONTAINS
q0_22 = zero
IF (.NOT.zmat%l_real ) THEN
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_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_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%data_c(lapw%nv(1)+atoms%nlotot+1,nu),1, zMat%data_c(lapw%nv(1)+atoms%nlotot+1,nu),1)
ENDDO
ENDIF
q0_11 = q0_11/cell%omtil
@@ -241,11 +241,11 @@ CONTAINS
ELSE
IF (zmat%l_real) THEN
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
ELSE
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
ENDIF
q0 = q0/cell%omtil
@@ -315,19 +315,19 @@ CONTAINS
!------> map WF into FFTbox
IF (noco%l_ss) THEN
DO iv = 1 , lapw%nv(1)
- psi1r( iv1d(iv,1) ) = REAL( zMat%z_c(iv,nu) )
- psi1i( iv1d(iv,1) ) = AIMAG( zMat%z_c(iv,nu) )
+ psi1r( iv1d(iv,1) ) = REAL( zMat%data_c(iv,nu) )
+ psi1i( iv1d(iv,1) ) = AIMAG( zMat%data_c(iv,nu) )
ENDDO
DO iv = 1 , lapw%nv(2)
- psi2r( iv1d(iv,2) ) = REAL(zMat%z_c(lapw%nv(1)+atoms%nlotot+iv,nu))
- psi2i( iv1d(iv,2) ) = AIMAG(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%data_c(lapw%nv(1)+atoms%nlotot+iv,nu))
ENDDO
ELSE
DO iv = 1 , lapw%nv(jspin)
- psi1r( iv1d(iv,jspin) ) = REAL( zMat%z_c(iv,nu) )
- psi1i( iv1d(iv,jspin) ) = AIMAG( zMat%z_c(iv,nu) )
- psi2r(iv1d(iv,jspin))=REAL( zMat%z_c(lapw%nv(1)+atoms%nlotot+iv,nu))
- psi2i(iv1d(iv,jspin))=AIMAG(zMat%z_c(lapw%nv(1)+atoms%nlotot+iv,nu))
+ psi1r( iv1d(iv,jspin) ) = REAL( zMat%data_c(iv,nu) )
+ psi1i( iv1d(iv,jspin) ) = AIMAG( zMat%data_c(iv,nu) )
+ psi2r(iv1d(iv,jspin))=REAL( zMat%data_c(lapw%nv(1)+atoms%nlotot+iv,nu))
+ psi2i(iv1d(iv,jspin))=AIMAG(zMat%data_c(lapw%nv(1)+atoms%nlotot+iv,nu))
ENDDO
ENDIF
@@ -337,12 +337,12 @@ CONTAINS
!------> map WF into FFTbox
IF (zmat%l_real) THEN
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
ELSE
DO iv = 1 , lapw%nv(jspin)
- psir( iv1d(iv,jspin) ) = REAL(zMat%z_c(iv,nu))
- psii( iv1d(iv,jspin) ) = AIMAG(zMat%z_c(iv,nu))
+ psir( iv1d(iv,jspin) ) = REAL(zMat%data_c(iv,nu))
+ psii( iv1d(iv,jspin) ) = AIMAG(zMat%data_c(iv,nu))
ENDDO
ENDIF
ENDIF
@@ -384,7 +384,7 @@ CONTAINS
DO i = 1,3
s = s + xk(i)*cell%bmat(i,j)
ENDDO
- kpsir( iv1d(iv,jspin) ) = s * zMat%z_r(iv,nu)
+ kpsir( iv1d(iv,jspin) ) = s * zMat%data_r(iv,nu)
ENDDO
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))
@@ -427,8 +427,8 @@ CONTAINS
DO i = 1,3
s = s + xk(i)*cell%bmat(i,j)
ENDDO
- kpsir( iv1d(iv,jspin) ) = s * REAL(zMat%z_c(iv,nu))
- kpsii( iv1d(iv,jspin) ) = s * AIMAG(zMat%z_c(iv,nu))
+ kpsir( iv1d(iv,jspin) ) = s * REAL(zMat%data_c(iv,nu))
+ kpsii( iv1d(iv,jspin) ) = s * AIMAG(zMat%data_c(iv,nu))
ENDDO
!--------------------------------
@@ -668,12 +668,12 @@ CONTAINS
IF ( ABS( q0 - REAL(cwk(1)) )/q0 .GT. tol_3 ) THEN
WRITE(99,*) "XX:",ne,lapw%nv
IF (zmat%l_real) THEN
- DO istr=1,SIZE(zMat%z_r,2)
- WRITE(99,*) "X:",istr,zMat%z_r(:,istr)
+ DO istr=1,SIZE(zMat%data_r,2)
+ WRITE(99,*) "X:",istr,zMat%data_r(:,istr)
ENDDO
ELSE
- DO istr=1,SIZE(zMat%z_c,2)
- WRITE(99,*) "X:",istr,zMat%z_c(:,istr)
+ DO istr=1,SIZE(zMat%data_c,2)
+ WRITE(99,*) "X:",istr,zMat%data_c(:,istr)
ENDDO
ENDIF
WRITE ( 6,'(''bad quality of charge density'',2f13.8)')q0, REAL( cwk(1) )
diff --git a/cdn/q_int_sl.F90 b/cdn/q_int_sl.F90
index a2e66f7c4261c54e9fe092ddf105f2fcfc7adb55..9e098dbfa31538f2ae035d4b781629007376d915 100644
--- a/cdn/q_int_sl.F90
+++ b/cdn/q_int_sl.F90
@@ -19,7 +19,7 @@ CONTAINS
TYPE(t_stars),INTENT(IN) :: stars
TYPE(t_cell),INTENT(IN) :: cell
TYPE(t_atoms),INTENT(IN) :: atoms
- TYPE(t_zMat),INTENT(IN) :: zMat
+ TYPE(t_mat),INTENT(IN) :: zMat
TYPE(t_slab),INTENT(INOUT):: slab
!
! .. Scalar Arguments ..
@@ -65,11 +65,11 @@ CONTAINS
q1 = 0.0
IF (zmat%l_real) THEN
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
ELSE
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
ENDIF
z_z(1) = q1/cell%omtil
@@ -90,11 +90,11 @@ CONTAINS
phase = stars%rgphs(ix1,iy1,iz1)/ (stars%nstr(ind)*cell%omtil)
phasep = stars%rgphs(-ix1,-iy1,-iz1)/ (stars%nstr(indp)*cell%omtil)
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(indp) = z_z(indp) + zMat%z_r(i,n)*zMat%z_r(j,n)*REAL(phasep)
+ 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%data_r(i,n)*zMat%data_r(j,n)*REAL(phasep)
ELSE
- z_z(ind) = z_z(ind) +zMat%z_c(j,n)*CONJG(zMat%z_c(i,n))*phase
- z_z(indp)= z_z(indp)+zMat%z_c(i,n)*CONJG(zMat%z_c(j,n))*phasep
+ 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%data_c(i,n)*CONJG(zMat%data_c(j,n))*phasep
ENDIF
ENDDO
ENDDO
diff --git a/cdn/vacden.F90 b/cdn/vacden.F90
index 51d3af7647c708050e2157f70d96cc24cfa652f2..cb520b60a673c11d72840c064e78e8a470dfd1e5 100644
--- a/cdn/vacden.F90
+++ b/cdn/vacden.F90
@@ -59,7 +59,7 @@ CONTAINS
TYPE(t_cell),INTENT(IN) :: cell
TYPE(t_kpts),INTENT(IN) :: kpts
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_potden),INTENT(INOUT) :: den
TYPE(t_dos), INTENT(INOUT) :: dos
@@ -317,11 +317,11 @@ CONTAINS
t_1(l,m)*stars%sk2(irec2)*dbss(m),0.0)/&
((wronk_1)*SQRT(cell%omtil))
IF (zmat%l_real) THEN
- ac_1(l,m,:ne,ispin) = ac_1(l,m,:ne,ispin) + zMat%z_r(kspin,:ne)*av_1
- bc_1(l,m,:ne,ispin) = bc_1(l,m,:ne,ispin) + zMat%z_r(kspin,:ne)*bv_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%data_r(kspin,:ne)*bv_1
ELSE
- ac_1(l,m,:ne,ispin) = ac_1(l,m,:ne,ispin) + zMat%z_c(kspin,:ne)*av_1
- bc_1(l,m,:ne,ispin) = bc_1(l,m,:ne,ispin) + zMat%z_c(kspin,:ne)*bv_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%data_c(kspin,:ne)*bv_1
END IF
END DO ! -mb:mb
END IF
@@ -360,11 +360,11 @@ CONTAINS
bv = c_1 * CMPLX( dt(l),zks* t(l) )
! -----> loop over basis functions
IF (zmat%l_real) THEN
- ac(l,:ne,ispin) = ac(l,:ne,ispin) + zMat%z_r(kspin,:ne)*av
- bc(l,:ne,ispin) = bc(l,:ne,ispin) + zMat%z_r(kspin,:ne)*bv
+ ac(l,:ne,ispin) = ac(l,:ne,ispin) + zMat%data_r(kspin,:ne)*av
+ bc(l,:ne,ispin) = bc(l,:ne,ispin) + zMat%data_r(kspin,:ne)*bv
ELSE
- ac(l,:ne,ispin) = ac(l,:ne,ispin) + zMat%z_c(kspin,:ne)*av
- bc(l,:ne,ispin) = bc(l,:ne,ispin) + zMat%z_c(kspin,:ne)*bv
+ ac(l,:ne,ispin) = ac(l,:ne,ispin) + zMat%data_c(kspin,:ne)*av
+ bc(l,:ne,ispin) = bc(l,:ne,ispin) + zMat%data_c(kspin,:ne)*bv
ENDIF
ENDDO
!---> end of spin loop
@@ -417,11 +417,11 @@ CONTAINS
t_1(l,m)*stars%sk2(irec2)*dbss(m),0.0)/&
((wronk_1)*SQRT(cell%omtil))
IF (zmat%l_real) THEN
- ac_1(l,m,:ne,jspin) = ac_1(l,m,:ne,jspin) + zMat%z_r(k,:ne)*av_1
- bc_1(l,m,:ne,jspin) = bc_1(l,m,:ne,jspin) + zMat%z_r(k,:ne)*bv_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%data_r(k,:ne)*bv_1
ELSE
- ac_1(l,m,:ne,jspin) = ac_1(l,m,:ne,jspin) + zMat%z_c(k,:ne)*av_1
- bc_1(l,m,:ne,jspin) = bc_1(l,m,:ne,jspin) + zMat%z_c(k,:ne)*bv_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%data_c(k,:ne)*bv_1
ENDIF
END DO ! -mb:mb
END IF
@@ -455,11 +455,11 @@ CONTAINS
bv = c_1 * CMPLX( dt(l),zks* t(l) )
! -----> loop over basis functions
IF (zmat%l_real) THEN
- ac(l,:ne,jspin) = ac(l,:ne,jspin) + zMat%z_r(k,:ne)*av
- bc(l,:ne,jspin) = bc(l,:ne,jspin) + zMat%z_r(k,:ne)*bv
+ ac(l,:ne,jspin) = ac(l,:ne,jspin) + zMat%data_r(k,:ne)*av
+ bc(l,:ne,jspin) = bc(l,:ne,jspin) + zMat%data_r(k,:ne)*bv
ELSE
- ac(l,:ne,jspin) = ac(l,:ne,jspin) + zMat%z_c(k,:ne)*av
- bc(l,:ne,jspin) = bc(l,:ne,jspin) + zMat%z_c(k,:ne)*bv
+ ac(l,:ne,jspin) = ac(l,:ne,jspin) + zMat%data_c(k,:ne)*av
+ bc(l,:ne,jspin) = bc(l,:ne,jspin) + zMat%data_c(k,:ne)*bv
ENDIF
ENDDO
END IF ! D1
diff --git a/cdn_mt/abclocdn.F90 b/cdn_mt/abclocdn.F90
index b3575b197f19707600fce94118bba040137488df..8d03130d8738deca8ab503f17e62f4ad5bc097fa 100644
--- a/cdn_mt/abclocdn.F90
+++ b/cdn_mt/abclocdn.F90
@@ -33,7 +33,7 @@ CONTAINS
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_lapw), INTENT(IN) :: lapw
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
! .. Scalar Arguments ..
@@ -70,15 +70,15 @@ CONTAINS
!+gu_con
IF (noco%l_noco) 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
- 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
ELSE
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
- 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
acof(i,lm,na) = acof(i,lm,na) + ctmp*alo1(lo)
diff --git a/cdn_mt/abclocdn_pulay.F90 b/cdn_mt/abclocdn_pulay.F90
index 56f24f3f7b9f9b701b91a2389cf111401b6f5d02..dbb14ec703977015359417d7b02d18c07708c703 100644
--- a/cdn_mt/abclocdn_pulay.F90
+++ b/cdn_mt/abclocdn_pulay.F90
@@ -24,7 +24,7 @@ CONTAINS
TYPE(t_noco),INTENT(IN) :: noco
TYPE(t_sym),INTENT(IN) :: sym
TYPE(t_atoms),INTENT(IN) :: atoms
- TYPE(t_zMat),INTENT(IN) :: zMat
+ TYPE(t_mat),INTENT(IN) :: zMat
! ..
! .. Scalar Arguments ..
INTEGER, INTENT (IN) :: iintsp
@@ -88,15 +88,15 @@ CONTAINS
lm = ll1 + m
IF (noco%l_noco) 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
- 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
ELSE
IF (zmat%l_real) THEN
- ctmp = zMat%z_r(nbasf,ie)*clotmp(m)
+ ctmp = zMat%data_r(nbasf,ie)*clotmp(m)
ELSE
- ctmp = zMat%z_c(nbasf,ie)*clotmp(m)
+ ctmp = zMat%data_c(nbasf,ie)*clotmp(m)
ENDIF
ENDIF
acof(ie,lm,na) = acof(ie,lm,na) +ctmp*alo1(lo,ntyp)
@@ -136,15 +136,15 @@ CONTAINS
lm = ll1 + m
IF (noco%l_noco) 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
- 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
ELSE
IF (zmat%l_real) THEN
- ctmp = zMat%z_r(nbasf,ie)*clotmp(m)
+ ctmp = zMat%data_r(nbasf,ie)*clotmp(m)
ELSE
- ctmp = zMat%z_c(nbasf,ie)*clotmp(m)
+ ctmp = zMat%data_c(nbasf,ie)*clotmp(m)
END IF
ENDIF
acof(ie,lm,na) = acof(ie,lm,na) +ctmp*alo1(lo,ntyp)
@@ -158,7 +158,7 @@ CONTAINS
cveccof(i,m,ie,lo,na)=cveccof(i,m,ie,lo,na)+fgp(i)*ctmp*clo1(lo,ntyp)
ENDDO
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)
lmp = ll1 - m
acof(ie,lmp,na2) = acof(ie,lmp,na2) +ctmp*alo1(lo,ntyp)
diff --git a/cdn_mt/abcof.F90 b/cdn_mt/abcof.F90
index 4ff4211a2f44c1c425ea44efede02a163f73fc7c..f630e33302052e1d80d617014eccba52eb981139 100644
--- a/cdn_mt/abcof.F90
+++ b/cdn_mt/abcof.F90
@@ -25,7 +25,7 @@ CONTAINS
TYPE(t_sym),INTENT(IN) :: sym
TYPE(t_cell),INTENT(IN) :: cell
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
! ..
! .. Scalar Arguments ..
@@ -138,9 +138,9 @@ CONTAINS
DO k = 1,nvmax
IF (.NOT.noco%l_noco) THEN
IF (zmat%l_real) THEN
- work_r(:ne)=zMat%z_r(k,:ne)
+ work_r(:ne)=zMat%data_r(k,:ne)
ELSE
- work_c(:ne)=zMat%z_c(k,:ne)
+ work_c(:ne)=zMat%data_c(k,:ne)
END IF
ENDIF
@@ -155,7 +155,7 @@ CONTAINS
!---> stored in the second half of the eigenvector
kspin = (iintsp-1)*(lapw%nv(1)+atoms%nlotot)
DO i = 1,ne
- work_c(i) = ccchi(iintsp,jspin)*zMat%z_c(kspin+k,i)
+ work_c(i) = ccchi(iintsp,jspin)*zMat%data_c(kspin+k,i)
ENDDO
ELSE
!---> perform sum over the two interstitial spin directions
@@ -163,8 +163,8 @@ CONTAINS
!---> (jspin counts the local spin directions inside each MT)
kspin = lapw%nv(1)+atoms%nlotot
DO i = 1,ne
- work_c(i) = ccchi(1,jspin)*zMat%z_c(k,i)&
- & + ccchi(2,jspin)*zMat%z_c(kspin+k,i)
+ work_c(i) = ccchi(1,jspin)*zMat%data_c(k,i)&
+ & + ccchi(2,jspin)*zMat%data_c(kspin+k,i)
ENDDO
ENDIF
ENDIF ! (noco%l_noco)
diff --git a/cmake/Generate_Schema.cmake b/cmake/Generate_Schema.cmake
new file mode 100644
index 0000000000000000000000000000000000000000..7419cba4fbcd9830ed9314061082197208962cf0
--- /dev/null
+++ b/cmake/Generate_Schema.cmake
@@ -0,0 +1,14 @@
+find_program(XXD_PROG xxd)
+if (XXD_PROG)
+ ADD_CUSTOM_COMMAND(
+ OUTPUT ${CMAKE_SOURCE_DIR}/io/xml/inputSchema.h
+ COMMAND ${XXD_PROG} -i FleurInputSchema.xsd inputSchema.h
+ WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}/io/xml/
+ COMMENT "Putting current Schema into inputSchema.h")
+else()
+ ADD_CUSTOM_COMMAND(
+ OUTPUT ${CMAKE_SOURCE_DIR}/io/xml/inputSchema.h
+ COMMAND mv ${CMAKE_SOURCE_DIR}/io/xml/inputSchema.h.backup ${CMAKE_SOURCE_DIR}/io/xml/inputSchema.h
+ COMMENT "No xxd found using backup")
+ message("No xxd command found! Using backup of inputSchema.h")
+endif()
\ No newline at end of file
diff --git a/diagonalization/chase_diag.F90 b/diagonalization/chase_diag.F90
index debdc58803e920db0906ec55ebe8fb16726315b6..e84601613cb7b6571219669cae2800f2a0cb9fda 100644
--- a/diagonalization/chase_diag.F90
+++ b/diagonalization/chase_diag.F90
@@ -32,30 +32,44 @@ IMPLICIT NONE
CONTAINS
- SUBROUTINE chase_diag(hmat,smat,ne,eig,zmat)
+ SUBROUTINE chase_diag(mpi,hmat,smat,ikpt,jsp,chase_eig_id,iter,ne,eig,zmat)
USE m_types
+ USE m_types_mpi
USE m_judft
USE iso_c_binding
+ USE m_eig66_io
!Simple driver to solve Generalized Eigenvalue Problem using the ChASE library
IMPLICIT NONE
+ TYPE(t_mpi), INTENT(IN) :: mpi
TYPE(t_mat), INTENT(INOUT) :: hmat,smat
+ INTEGER, INTENT(IN) :: ikpt
+ INTEGER, INTENT(IN) :: jsp
+ INTEGER, INTENT(IN) :: chase_eig_id
+ INTEGER, INTENT(IN) :: iter
INTEGER, INTENT(INOUT) :: ne
CLASS(t_mat), ALLOCATABLE, INTENT(OUT) :: zmat
REAL, INTENT(OUT) :: eig(:)
- INTEGER :: i, j, nev, nex
+ INTEGER :: i, j, nev, nex, nbands
INTEGER :: info
+ CLASS(t_Mat), ALLOCATABLE :: zMatTemp
REAL(c_double), ALLOCATABLE :: eigenvalues(:)
- REAL(c_double), ALLOCATABLE :: eigenvectors_r(:,:)
- COMPLEX(c_double_complex), ALLOCATABLE :: eigenvectors_c(:,:)
-
ALLOCATE(t_mat::zmat)
CALL zmat%alloc(hmat%l_real,hmat%matsize1,ne)
+ nev = min(ne,hmat%matsize1)
+ nex = min(max(nev/4, 45), hmat%matsize1-nev) !dimensioning for workspace
+
+ ALLOCATE(eigenvalues(nev+nex))
+ eigenvalues = 0.0
+
+ ALLOCATE(t_mat::zmatTemp)
+ CALL zMatTemp%alloc(hmat%l_real,hmat%matsize1,nev+nex)
+
IF (hmat%l_real) THEN
! --> start with Cholesky factorization of b ( so that b = l * l^t)
@@ -76,31 +90,27 @@ IMPLICIT NONE
! --> solve a' * z' = eig * z' for eigenvalues eig between lb und ub
- nev = min(ne,hmat%matsize1)
-
- nex = min(max(nev/4, 45), hmat%matsize1-nev) !dimensioning for workspace
-
- ALLOCATE(eigenvectors_r(smat%matsize1,nev+nex))
- ALLOCATE(eigenvalues(nev+nex))
- eigenvectors_r = 0.0
- eigenvalues = 0.0
+ zMatTemp%data_r = 0.0
do j = 1, hmat%matsize1
do i = 1, j
hmat%data_r(j,i) = hmat%data_r(i,j)
end do
end do
-
-! if(first_entry_franza) then
- call chase_r(hmat%data_r, hmat%matsize1, eigenvectors_r, eigenvalues, nev, nex, 25, 1e-10, 'R', 'S' )
-! else
-! call chase_r(hmat%data_r, hmat%matsize1, eigenvectors_r, eigenvalues, nev, nex, 25, 1e-10, 'A', 'S' )
-! end if
+ if(iter.EQ.1) then
+ call chase_r(hmat%data_r, hmat%matsize1, zMatTemp%data_r, eigenvalues, nev, nex, 25, 1e-10, 'R', 'S' )
+ else
+ CALL read_eig(chase_eig_id,ikpt,jsp,n_start=mpi%n_size,n_end=mpi%n_rank,neig=nbands,eig=eigenvalues,zmat=zMatTemp)
+ call chase_r(hmat%data_r, hmat%matsize1, zMatTemp%data_r, eigenvalues, nev, nex, 25, 1e-10, 'A', 'S' )
+ end if
ne = nev
+ CALL write_eig(chase_eig_id,ikpt,jsp,nev+nex,nev+nex,&
+ eigenvalues(:(nev+nex)),n_start=mpi%n_size,n_end=mpi%n_rank,zmat=zMatTemp)
+
! --> recover the generalized eigenvectors z by solving z' = l^t * z
- CALL dtrtrs('U','N','N',hmat%matsize1,nev,smat%data_r,eigenvectors_r,zmat%matsize1,info)
+ CALL dtrtrs('U','N','N',hmat%matsize1,nev,smat%data_r,smat%matsize1,zMatTemp%data_r,zmat%matsize1,info)
IF (info.NE.0) THEN
WRITE (6,*) 'Error in dtrtrs: info =',info
CALL juDFT_error("Diagonalization failed",calledby="chase_diag")
@@ -108,20 +118,12 @@ IMPLICIT NONE
DO i = 1, ne
DO j = 1, hmat%matsize1
- zmat%data_r(j,i) = eigenvectors_r(j,i)
+ zmat%data_r(j,i) = zMatTemp%data_r(j,i)
END DO
eig(i) = eigenvalues(i)
END DO
- !TODO: Store eigenvectors array to reuse it in next iteration
-
-
-
- DEALLOCATE(eigenvalues)
- DEALLOCATE(eigenvectors_r)
-
-
ELSE
! --> start with Cholesky factorization of b ( so that b = l * l^t)
@@ -142,14 +144,7 @@ IMPLICIT NONE
! --> solve a' * z' = eig * z' for eigenvalues eig between lb und ub
- nev = min(ne,hmat%matsize1)
-
- nex = min(max(nev/4, 45), hmat%matsize1-nev) !dimensioning for workspace
-
- ALLOCATE(eigenvectors_c(smat%matsize1,nev+nex))
- ALLOCATE(eigenvalues(nev+nex))
- eigenvectors_c = CMPLX(0.0,0.0)
- eigenvalues = 0.0
+ zMatTemp%data_c = CMPLX(0.0,0.0)
do j = 1, hmat%matsize1
do i = 1, j
@@ -157,16 +152,20 @@ IMPLICIT NONE
end do
end do
-! if(first_entry_franza) then
- call chase_c(hmat%data_c, hmat%matsize1, eigenvectors_c, eigenvalues, nev, nex, 25, 1e-10, 'R', 'S' )
-! else
-! call chase_c(hmat%data_c, hmat%matsize1, eigenvectors_c, eigenvalues, nev, nex, 25, 1e-10, 'A', 'S' )
-! end if
+ if(iter.EQ.1) then
+ call chase_c(hmat%data_c, hmat%matsize1, zMatTemp%data_c, eigenvalues, nev, nex, 25, 1e-10, 'R', 'S' )
+ else
+ CALL read_eig(chase_eig_id,ikpt,jsp,n_start=mpi%n_size,n_end=mpi%n_rank,neig=nbands,eig=eigenvalues,zmat=zMatTemp)
+ call chase_c(hmat%data_c, hmat%matsize1, zMatTemp%data_c, eigenvalues, nev, nex, 25, 1e-10, 'A', 'S' )
+ end if
ne = nev
+ CALL write_eig(chase_eig_id,ikpt,jsp,nev+nex,nev+nex,&
+ eigenvalues(:(nev+nex)),n_start=mpi%n_size,n_end=mpi%n_rank,zmat=zMatTemp)
+
! --> recover the generalized eigenvectors z by solving z' = l^t * z
- CALL ztrtrs('U','N','N',hmat%matsize1,nev,smat%data_c,eigenvectors_c,zmat%matsize1,info)
+ CALL ztrtrs('U','N','N',hmat%matsize1,nev,smat%data_c,smat%matsize1,zMatTemp%data_c,zmat%matsize1,info)
IF (info.NE.0) THEN
WRITE (6,*) 'Error in ztrtrs: info =',info
CALL juDFT_error("Diagonalization failed",calledby="chase_diag")
@@ -174,18 +173,11 @@ IMPLICIT NONE
DO i = 1, ne
DO j = 1, hmat%matsize1
- zmat%data_c(j,i) = eigenvectors_c(j,i)
+ zmat%data_c(j,i) = zMatTemp%data_c(j,i)
END DO
eig(i) = eigenvalues(i)
END DO
-
- !TODO: Store eigenvectors array to reuse it in next iteration
-
-
-
- DEALLOCATE(eigenvalues)
- DEALLOCATE(eigenvectors_c)
ENDIF
IF (info.NE.0) CALL judft_error("Diagonalization via ChASE failed", calledby = 'chase_diag')
END SUBROUTINE chase_diag
diff --git a/diagonalization/eigen_diag.F90 b/diagonalization/eigen_diag.F90
index 2cc0cfac2042a0a91ea95d0a30105470deb53e08..45183f50bd8fbaf867499abe5f4a80aed564be47 100644
--- a/diagonalization/eigen_diag.F90
+++ b/diagonalization/eigen_diag.F90
@@ -39,22 +39,28 @@ CONTAINS
parallel_solver_available=any((/diag_elpa,diag_elemental,diag_scalapack/)>0)
END FUNCTION parallel_solver_available
- SUBROUTINE eigen_diag(hmat,smat,ne,eig,ev)
+ SUBROUTINE eigen_diag(mpi,hmat,smat,ikpt,jsp,chase_eig_id,iter,ne,eig,ev)
USE m_lapack_diag
USE m_magma
USE m_elpa
USE m_scalapack
USE m_elemental
USE m_chase_diag
+ USE m_types_mpi
USE m_types_mpimat
IMPLICIT NONE
#ifdef CPP_MPI
include 'mpif.h'
#endif
- CLASS(t_mat),INTENT(INOUT) :: smat,hmat
- CLASS(t_mat),ALLOCATABLE,INTENT(OUT) :: ev
- INTEGER,INTENT(INOUT) :: ne
- REAL,INTENT(OUT) :: eig(:)
+ TYPE(t_mpi), INTENT(IN) :: mpi
+ CLASS(t_mat), INTENT(INOUT) :: smat,hmat
+ CLASS(t_mat), ALLOCATABLE, INTENT(OUT) :: ev
+ INTEGER, INTENT(IN) :: ikpt
+ INTEGER, INTENT(IN) :: jsp
+ INTEGER, INTENT(IN) :: chase_eig_id
+ INTEGER, INTENT(IN) :: iter
+ INTEGER, INTENT(INOUT) :: ne
+ REAL, INTENT(OUT) :: eig(:)
!Locals
LOGICAL :: parallel
@@ -80,7 +86,7 @@ CONTAINS
CALL lapack_diag(hmat,smat,ne,eig,ev)
CASE (diag_chase)
#ifdef CPP_CHASE
- CALL chase_diag(hmat,smat,ne,eig,ev)
+ CALL chase_diag(mpi,hmat,smat,ikpt,jsp,chase_eig_id,iter,ne,eig,ev)
#else
CALL juDFT_error('ChASE eigensolver selected but not available', calledby = 'eigen_diag')
#endif
diff --git a/diagonalization/scalapack.F90 b/diagonalization/scalapack.F90
index 869be1f603045b4781bdb5786558f1d69a0dedbb..77a5ea39b9ad5a59e4bc0a0b9ce60b7a7f8d9706 100644
--- a/diagonalization/scalapack.F90
+++ b/diagonalization/scalapack.F90
@@ -12,24 +12,16 @@ CONTAINS
!- Parallel eigensystem solver - driver routine; gb99
! Uses the SCALAPACK for the actual diagonalization
!
- ! m ........ actual (=leading) dimension of full a & b matrices
- ! must be probldeem size, as input a, b are one-dimensional
- ! and shall be redistributed to two-dimensional matrices
- ! actual (=leading) dimension of eigenvector z(,)
- ! n ........ number of columns of full (sub)matrix ( about n/np)
- ! neigd..... second (=column) dimension of eigenvector matrix
- ! myid ..... id of node (normally irank)
- ! np ....... number of processors (normally isize)
- ! SUB_COMM.. communicator for MPI
- ! a,b .... packed (sub)matrices, here expanded to non-packed
- ! z,eig .... eigenvectors and values, output
- ! num ...... number of ev's searched (and found) on this node
+ ! hmat ..... Hamiltonian matrix
+ ! smat ..... overlap matrix
+ ! ne ....... number of ev's searched (and found) on this node
! On input, overall number of ev's searched,
! On output, local number of ev's found
+ ! eig ...... eigenvalues, output
+ ! ev ....... eigenvectors, output
!
!----------------------------------------------------
!
- !#include"cpp_arch.h"
#include"cpp_double.h"
USE m_juDFT
USE m_types_mpimat
@@ -47,15 +39,8 @@ CONTAINS
#endif
!... Local variables
!
- INTEGER nc,ic,ir,n_sym,jsym,num_j,icm,n_bound
- INTEGER i ,j ,k ,l, info, i_plus, i_dim
- INTEGER nprow,npcol,myrowssca, nsq, nprow2, npcol2
- INTEGER myrow,mycol,mycolssca, ierr, me,ierr2
- INTEGER iamblacs,myrowblacs,mycolblacs,npblacs
- INTEGER ictxtblacs,err
- INTEGER, ALLOCATABLE :: iwork(:),iusermap(:,:)
- INTEGER, ALLOCATABLE :: iblacsnums(:),ihelp(:)
- REAL, ALLOCATABLE :: dwork(:)
+ INTEGER i , ierr, err
+ INTEGER, ALLOCATABLE :: iwork(:)
REAL, ALLOCATABLE :: rwork(:)
INTEGER :: lrwork
diff --git a/dos/sympsi.F90 b/dos/sympsi.F90
index f54043f7b4473b908ad6f5344b53e7cdd0b9ef3e..ab8c8b98191127f8c03f1b867682dce0ac1c8e78 100644
--- a/dos/sympsi.F90
+++ b/dos/sympsi.F90
@@ -31,7 +31,7 @@ CONTAINS
TYPE(t_noco),INTENT(IN) :: noco
TYPE(t_sym),INTENT(IN) :: sym
TYPE(t_cell),INTENT(IN) :: cell
- TYPE(t_zMat),INTENT(IN) :: zMat
+ TYPE(t_mat),INTENT(IN) :: zMat
!
! .. Scalar Arguments ..
INTEGER, INTENT (IN) :: ne,jspin
@@ -129,16 +129,16 @@ CONTAINS
norm(i)=0.0
IF (soc) THEN
DO k=1,lapw%nv(jspin)*2
- norm(i)=norm(i)+ABS(zMat%z_c(k,i))**2
+ norm(i)=norm(i)+ABS(zMat%data_c(k,i))**2
ENDDO
ELSE
IF (zmat%l_real) THEN
DO k=1,lapw%nv(jspin)
- norm(i)=norm(i)+ABS(zMat%z_r(k,i))**2
+ norm(i)=norm(i)+ABS(zMat%data_r(k,i))**2
ENDDO
ELSE
DO k=1,lapw%nv(jspin)
- norm(i)=norm(i)+ABS(zMat%z_c(k,i))**2
+ norm(i)=norm(i)+ABS(zMat%data_c(k,i))**2
ENDDO
ENDIF
ENDIF
@@ -166,22 +166,22 @@ CONTAINS
DO n2=1,ndeg
IF (zmat%l_real) THEN
DO k=1,lapw%nv(jspin)
- csum(n1,n2,c)=csum(n1,n2,c)+zMat%z_r(k,deg(n1))*&
- zMat%z_r(gmap(k,c),deg(n2))/(norm(deg(n1))*norm(deg(n2)))
+ csum(n1,n2,c)=csum(n1,n2,c)+zMat%data_r(k,deg(n1))*&
+ zMat%data_r(gmap(k,c),deg(n2))/(norm(deg(n1))*norm(deg(n2)))
END DO
ELSE
IF (soc) THEN
DO k=1,lapw%nv(jspin)
- csum(n1,n2,c)=csum(n1,n2,c)+(CONJG(zMat%z_c(k,deg(n1)))*&
- (su(1,1,c)*zMat%z_c(gmap(k,c),deg(n2))+ su(1,2,c)*zMat%z_c(gmap(k,c)+lapw%nv(jspin),deg(n2)))+&
- CONJG(zMat%z_c(k+lapw%nv(jspin),deg(n1)))* (su(2,1,c)*zMat%z_c(gmap(k,c),deg(n2))+&
- su(2,2,c)*zMat%z_c(gmap(k,c)+lapw%nv(jspin),deg(n2))))/ (norm(deg(n1))*norm(deg(n2)))
+ csum(n1,n2,c)=csum(n1,n2,c)+(CONJG(zMat%data_c(k,deg(n1)))*&
+ (su(1,1,c)*zMat%data_c(gmap(k,c),deg(n2))+ su(1,2,c)*zMat%data_c(gmap(k,c)+lapw%nv(jspin),deg(n2)))+&
+ CONJG(zMat%data_c(k+lapw%nv(jspin),deg(n1)))* (su(2,1,c)*zMat%data_c(gmap(k,c),deg(n2))+&
+ su(2,2,c)*zMat%data_c(gmap(k,c)+lapw%nv(jspin),deg(n2))))/ (norm(deg(n1))*norm(deg(n2)))
END DO
ELSE
DO k=1,lapw%nv(jspin)
- csum(n1,n2,c)=csum(n1,n2,c)+CONJG(zMat%z_c(k,deg(n1)))*&
- zMat%z_c(gmap(k,c),deg(n2))/(norm(deg(n1))*norm(deg(n2)))
+ csum(n1,n2,c)=csum(n1,n2,c)+CONJG(zMat%data_c(k,deg(n1)))*&
+ zMat%data_c(gmap(k,c),deg(n2))/(norm(deg(n1))*norm(deg(n2)))
END DO
ENDIF
ENDIF
diff --git a/eigen/eigen.F90 b/eigen/eigen.F90
index 0999494166ae66794ae3ce80bd05f777cafc66ec..9c7099ea6f28713f4b16c561ee6197dd3ec3af10 100644
--- a/eigen/eigen.F90
+++ b/eigen/eigen.F90
@@ -18,9 +18,9 @@ CONTAINS
!>
!> The matrices generated and diagonalized here are of type m_mat as defined in m_types_mat.
!>@author D. Wortmann
- SUBROUTINE eigen(mpi,stars,sphhar,atoms,obsolete,xcpot,&
- sym,kpts,DIMENSION, vacuum, input, cell, enpara,banddos, noco, oneD,hybrid,&
- it,eig_id,results,inden,v,vx)
+ SUBROUTINE eigen(mpi,stars,sphhar,atoms,obsolete,xcpot,sym,kpts,DIMENSION,vacuum,input,&
+ cell,enpara,banddos,noco,oneD,hybrid,iter,eig_id,chase_eig_id,results,inden,v,vx)
+
USE m_constants, ONLY : pi_const,sfp_const
USE m_types
USE m_apws
@@ -67,15 +67,16 @@ CONTAINS
#endif
! ..
! .. Scalar Arguments ..
- INTEGER,INTENT(IN) :: it
- INTEGER,INTENT(INOUT):: eig_id
+ INTEGER,INTENT(IN) :: iter
+ INTEGER,INTENT(INOUT) :: eig_id
+ INTEGER,INTENT(INOUT) :: chase_eig_id
! ..
!-odim
!+odim
! ..
! .. Local Scalars ..
INTEGER jsp,nk,nred,ne_all,ne_found
- INTEGER ne ,lh0
+ INTEGER ne,lh0
INTEGER isp,i,j,err
LOGICAL l_wu,l_file,l_real,l_zref
@@ -112,7 +113,7 @@ CONTAINS
#ifdef CPP_MPI
CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,v)
#endif
- !IF (mpi%irank.EQ.0) CALL openXMLElementFormPoly('iteration',(/'numberForCurrentRun','overallNumber '/),(/it,v%iter/),&
+ !IF (mpi%irank.EQ.0) CALL openXMLElementFormPoly('iteration',(/'numberForCurrentRun','overallNumber '/),(/iter,v%iter/),&
! RESHAPE((/19,13,5,5/),(/2,2/)))
eig_id=open_eig(&
@@ -121,11 +122,10 @@ CONTAINS
mpi%n_size,layers=vacuum%layers,nstars=vacuum%nstars,ncored=DIMENSION%nstd,&
nsld=atoms%nat,nat=atoms%nat,l_dos=banddos%dos.OR.input%cdinf,l_mcd=banddos%l_mcd,&
l_orb=banddos%l_orb)
- !
+
!---> set up and solve the eigenvalue problem
!---> loop over spins
!---> set up k-point independent t(l'm',lm) matrices
- !
CALL mt_setup(atoms,sym,sphhar,input,noco,enpara,inden,v,mpi,results,DIMENSION,td,ud)
neigBuffer = 0
@@ -163,7 +163,7 @@ CONTAINS
l_wu=.FALSE.
ne_all=DIMENSION%neigd
if (allocated(zmat)) deallocate(zmat)
- CALL eigen_diag(hmat,smat,ne_all,eig,zMat)
+ CALL eigen_diag(mpi,hmat,smat,nk,jsp,chase_eig_id,iter,ne_all,eig,zMat)
DEALLOCATE(hmat,smat)
!
!---> output results
diff --git a/eigen/hs_int.F90 b/eigen/hs_int.F90
index 3d0973c5fc34a40f274eadb2eedd933b1806ddee..afdef9fa5f6bef3b9282fc275d7f2780e3c116be 100644
--- a/eigen/hs_int.F90
+++ b/eigen/hs_int.F90
@@ -22,7 +22,7 @@ CONTAINS
CLASS(t_mat),INTENT(INOUT) :: smat(:,:),hmat(:,:)
- INTEGER :: ispin,jspin,vpw_spin !spin indices
+ INTEGER :: ispin,jspin !spin indices
INTEGER :: i,j,ii(3),iispin,jjspin,i0
INTEGER :: in
COMPLEX :: th,ts,phase
@@ -33,44 +33,43 @@ CONTAINS
iispin=MIN(ispin,SIZE(smat,1))
DO jspin=MERGE(1,isp,noco%l_noco),MERGE(2,isp,noco%l_noco)
jjspin=MIN(jspin,SIZE(smat,1))
- IF (jspin==ispin) THEN
- vpw_spin=ispin
- ELSE
- vpw_spin=3
- ENDIF
+
!$OMP PARALLEL DO SCHEDULE(dynamic) DEFAULT(none) &
!$OMP SHARED(mpi,lapw,stars,input,cell,vpw) &
- !$OMP SHARED(jjspin,iispin,ispin,jspin,vpw_spin)&
+ !$OMP SHARED(jjspin,iispin,ispin,jspin)&
!$OMP SHARED(hmat,smat)&
!$OMP PRIVATE(ii,i0,i,j,in,phase,b1,b2,r2,th,ts)
DO i = mpi%n_rank+1,lapw%nv(ispin),mpi%n_size
i0=(i-1)/mpi%n_size+1
!---> loop over (k+g)
DO j = 1,i
- !--> determine index and phase factor
- ii = lapw%gvec(:,i,ispin) - lapw%gvec(:,j,jspin)
- in = stars%ig(ii(1),ii(2),ii(3))
- IF (in.EQ.0) CYCLE
- phase = stars%rgphs(ii(1),ii(2),ii(3))
- !+APW_LO
- ts = phase*stars%ustep(in)
- IF (input%l_useapw) THEN
- b1=lapw%bkpt+lapw%gvec(:,i,ispin)
- b2=lapw%bkpt+lapw%gvec(:,j,jspin)
- r2 = DOT_PRODUCT(MATMUL(b2,cell%bbmat),b1)
- th = phase*(0.5*r2*stars%ustep(in)+vpw(in,vpw_spin))
+ ii = lapw%gvec(:,i,jspin) - lapw%gvec(:,j,ispin)
+ IF (ispin==1.AND.jspin==2) THEN
+ in = stars%ig(ii(1),ii(2),ii(3))
+ IF (in.EQ.0) CYCLE
+ th = stars%rgphs(ii(1),ii(2),ii(3))*vpw(in,3)
+ ts=0.0
+ ELSEIF(ispin==2.and.jspin==1) THEN
+ ii = -1*ii
+ in = stars%ig(ii(1),ii(2),ii(3))
+ IF (in.EQ.0) CYCLE
+ th = stars%rgphs(ii(1),ii(2),ii(3))*CONJG(vpw(in,3))
+ ts=0.0
ELSE
- IF (vpw_spin==3.AND.jspin==2) THEN !The off-diagonal part is only due
- th = vpw(in,vpw_spin) !to potential
- ts=0.0
- ELSEIF(vpw_spin==3) THEN
- th = CONJG(vpw(in,vpw_spin))
- ts=0.0
+ !--> determine index and phase factor
+ in = stars%ig(ii(1),ii(2),ii(3))
+ IF (in.EQ.0) CYCLE
+ phase = stars%rgphs(ii(1),ii(2),ii(3))
+ ts = phase*stars%ustep(in)
+ IF (input%l_useapw) THEN
+ b1=lapw%bkpt+lapw%gvec(:,i,ispin)
+ b2=lapw%bkpt+lapw%gvec(:,j,jspin)
+ r2 = DOT_PRODUCT(MATMUL(b2,cell%bbmat),b1)
+ th = phase*(0.5*r2*stars%ustep(in)+vpw(in,ispin))
ELSE
- th = phase* (0.25* (lapw%rk(i,ispin)**2+lapw%rk(j,jspin)**2)*stars%ustep(in) + vpw(in,vpw_spin))
+ th = phase* (0.25* (lapw%rk(i,ispin)**2+lapw%rk(j,jspin)**2)*stars%ustep(in) + vpw(in,ispin))
ENDIF
ENDIF
- !-APW_LO
!---> determine matrix element and store
IF (hmat(1,1)%l_real) THEN
hmat(jjspin,iispin)%data_r(j,i0) = REAL(th)
diff --git a/eigen/hsmt.F90 b/eigen/hsmt.F90
index ac9cc3a9bf6809786f8638d8acf3ad9e07cc7447..74a903e4ea10c6e9057f4c2af9cfc84f2c433c97 100644
--- a/eigen/hsmt.F90
+++ b/eigen/hsmt.F90
@@ -104,6 +104,8 @@ CONTAINS
smat(iintsp,jintsp),hmat(iintsp,jintsp))
CALL hsmt_nonsph(n,mpi,sym,atoms,ispin,iintsp,jintsp,chi(iintsp,jintsp),noco,cell,&
lapw,td,fj(:,0:,ispin,:),gj(:,0:,ispin,:),hmat(iintsp,jintsp))
+ CALL hsmt_lo(input,atoms,sym,cell,mpi,noco,lapw,usdus,td,fj(:,0:,ispin,:),gj(:,0:,ispin,:),&
+ n,chi_one,ispin,iintsp,jintsp,hmat(iintsp,jintsp),smat(iintsp,jintsp))
ENDDO
ENDDO
ENDIF
diff --git a/eigen/hsmt_nonsph.F90 b/eigen/hsmt_nonsph.F90
index b08c77d22e7bb86e3119850c78d21cdfd8052d7f..e23659e04d48f29c879fe459b6e4c257ac8162c9 100644
--- a/eigen/hsmt_nonsph.F90
+++ b/eigen/hsmt_nonsph.F90
@@ -90,7 +90,7 @@ CONTAINS
CALL hsmt_ab(sym,atoms,noco,isp,jintsp,n,na,cell,lapw,fj,gj,ab,ab_size,.TRUE.)
CALL zgemm("N","N",lapw%nv(jintsp),ab_size,ab_size,CMPLX(1.0,0.0),ab,SIZE(ab,1),td%h_loc(:,:,n,isp),SIZE(td%h_loc,1),CMPLX(0.,0.),ab2,SIZE(ab2,1))
!Multiply for Hamiltonian
- CALL zgemm("N","C",lapw%nv(jintsp),lapw%nv(iintsp),ab_size,chi,ab2,SIZE(ab2,1),ab1,SIZE(ab1,1),CMPLX(1.0,0.0),hmat%data_c,SIZE(hmat%data_c,1))
+ CALL zgemm("N","T",lapw%nv(jintsp),lapw%nv(iintsp),ab_size,chi,conjg(ab2),SIZE(ab2,1),ab1,SIZE(ab1,1),CMPLX(1.0,0.0),hmat%data_c,SIZE(hmat%data_c,1))
ENDIF
ENDIF
END DO
diff --git a/eigen/hsmt_sph.F90 b/eigen/hsmt_sph.F90
index 075cb12a6f42386610d56c253f80c373eda10042..069457fd2f5e3db01c977099eba49b185e1f2384 100644
--- a/eigen/hsmt_sph.F90
+++ b/eigen/hsmt_sph.F90
@@ -84,6 +84,7 @@ CONTAINS
cph(kj) = cph(kj) +&
CMPLX(COS(DOT_PRODUCT(ski-lapw%gvec(:,kj,jintsp)-qssbtj,tnn)),&
SIN(DOT_PRODUCT(lapw%gvec(:,kj,jintsp)+qssbtj-ski,tnn)))
+ IF (iintsp.NE.jintsp) cph(kj)=CONJG(cph(kj))
END DO
END DO
diff --git a/eigen_secvar/aline.F90 b/eigen_secvar/aline.F90
index c092b634df2aa730b883636d40b0e81565b00758..522e5a4cd3706d205a73526b58db6d6d116cbe66 100644
--- a/eigen_secvar/aline.F90
+++ b/eigen_secvar/aline.F90
@@ -44,7 +44,7 @@ CONTAINS
TYPE(t_usdus),INTENT(IN) :: usdus
TYPE(t_tlmplm),INTENT(IN) :: tlmplm
TYPE(t_lapw),INTENT(INOUT) :: lapw
- TYPE(t_zMat),INTENT(INOUT) :: zMat
+ TYPE(t_mat),INTENT(INOUT) :: zMat
! ..
! .. Scalar Arguments ..
@@ -90,7 +90,7 @@ CONTAINS
! first have to undo this complex conjugation for the
! multiplication with a and b matrices.
- zmat%z_c=conjg(zmat%z_c)
+ zmat%data_c=conjg(zmat%data_c)
ALLOCATE ( h_c(DIMENSION%neigd,DIMENSION%neigd),s_c(DIMENSION%neigd,DIMENSION%neigd) )
h_c = 0.0 ; s_c=0.0
ALLOCATE ( help_r(lhelp) )
@@ -98,30 +98,30 @@ CONTAINS
!
DO i = 1,ne
IF (l_real) THEN
- help_r=MATMUL(hmat%data_r,zmat%z_r(:,i))
+ help_r=MATMUL(hmat%data_r,zmat%data_r(:,i))
ELSE
- help_c=MATMUL(hmat%data_c,zmat%z_c(:,i))
+ help_c=MATMUL(hmat%data_c,zmat%data_c(:,i))
ENDIF
DO j = i,ne
IF (l_real) THEN
- h_r(j,i)=dot_PRODUCT(zmat%z_r(:,j),help_r)
+ h_r(j,i)=dot_PRODUCT(zmat%data_r(:,j),help_r)
ELSE
- h_c(j,i)=dot_PRODUCT(zmat%z_c(:,j),help_c)
+ h_c(j,i)=dot_PRODUCT(zmat%data_c(:,j),help_c)
ENDIF
END DO
END DO
DO i = 1,ne
IF (l_real) THEN
- help_r=MATMUL(smat%data_r,zmat%z_r(:,i))
+ help_r=MATMUL(smat%data_r,zmat%data_r(:,i))
ELSE
- help_c=MATMUL(smat%data_c,zmat%z_c(:,i))
+ help_c=MATMUL(smat%data_c,zmat%data_c(:,i))
ENDIF
DO j = i,ne
IF (l_real) THEN
- s_r(j,i) = dot_product(zmat%z_r(:,j),help_r)
+ s_r(j,i) = dot_product(zmat%data_r(:,j),help_r)
ELSE
- s_c(j,i) =dot_PRODUCT(zmat%z_c(:,j),help_c)
+ s_c(j,i) =dot_PRODUCT(zmat%data_c(:,j),help_c)
ENDIF
END DO
END DO
@@ -130,7 +130,7 @@ CONTAINS
ALLOCATE ( ccof(-atoms%llod:atoms%llod,DIMENSION%neigd,atoms%nlod,atoms%nat) )
! conjugate again for use with abcof; finally use cdotc to revert again
- IF (.NOT.l_real) zMat%z_c = CONJG(zMat%z_c)
+ IF (.NOT.l_real) zMat%data_c = CONJG(zMat%data_c)
if (noco%l_soc) CALL juDFT_error("no SOC & reduced diagonalization",calledby="aline")
CALL abcof(input,atoms,sym,cell,lapw,ne,&
@@ -176,16 +176,16 @@ CONTAINS
DO i = 1,lapw%nmat
IF (l_real) THEN
- help_r(:ne)=zMat%z_r(i,:ne)
+ help_r(:ne)=zMat%data_r(i,:ne)
ELSE
- help_c(:ne)=zMat%z_c(i,:ne)
+ help_c(:ne)=zMat%data_c(i,:ne)
END IF
DO j = 1,ne
IF (l_real) THEN
!---> for LAPACK call
- zMat%z_r(i,j) = CPP_BLAS_sdot(ne,help_r,1,h_r(1,j),1)
+ zMat%data_r(i,j) = CPP_BLAS_sdot(ne,help_r,1,h_r(1,j),1)
ELSE
- zMat%z_c(i,j) = CPP_BLAS_cdotc(ne,help_c,1,h_c(1,j),1)
+ zMat%data_c(i,j) = CPP_BLAS_cdotc(ne,help_c,1,h_c(1,j),1)
ENDIF
END DO
END DO
diff --git a/eigen_soc/alineso.F90 b/eigen_soc/alineso.F90
index abc7db7fd005fd1ef427e8cbc0a9238366cc8bc9..97aa7ff3d7c0117508a1f69771ba55cf9a5fc146 100644
--- a/eigen_soc/alineso.F90
+++ b/eigen_soc/alineso.F90
@@ -60,7 +60,7 @@ CONTAINS
COMPLEX,ALLOCATABLE :: hso(:,:),hsomtx(:,:,:,:)
COMPLEX,ALLOCATABLE :: sigma_xc_apw(:,:),sigma_xc(:,:)
- TYPE(t_zMAT)::zmat(dimension%jspd)
+ TYPE(t_mat)::zmat(dimension%jspd)
! ..
! .. External Subroutines ..
EXTERNAL CPP_LAPACK_cheev
@@ -75,24 +75,24 @@ CONTAINS
l_real=sym%invs.and..not.noco%l_noco.and..not.(noco%l_soc.and.atoms%n_u>0)
zmat%l_real=l_real
- zMat(1:dimension%jspd)%nbasfcn=lapw%nv(1:dimension%jspd)+atoms%nlotot
- zmat%nbands=dimension%neigd
+ zMat(1:dimension%jspd)%matsize1=lapw%nv(1:dimension%jspd)+atoms%nlotot
+ zmat%matsize2=dimension%neigd
INQUIRE (4649,opened=l_socvec)
INQUIRE (file='fleur.qsgw',exist=l_qsgw)
if (l_real) THEN
- ALLOCATE (zmat(1)%z_r(zmat(1)%nbasfcn,DIMENSION%neigd) )
- zmat(1)%z_r(:,:)= 0.
+ ALLOCATE (zmat(1)%data_r(zmat(1)%matsize1,DIMENSION%neigd) )
+ zmat(1)%data_r(:,:)= 0.
if (size(zmat)==2)THEN
- ALLOCATE(zmat(2)%z_r(zmat(2)%nbasfcn,DIMENSION%neigd) )
- zmat(2)%z_r=0.0
+ ALLOCATE(zmat(2)%data_r(zmat(2)%matsize1,DIMENSION%neigd) )
+ zmat(2)%data_r=0.0
ENDIF
else
- ALLOCATE (zmat(1)%z_c(zmat(1)%nbasfcn,DIMENSION%neigd) )
- zmat(1)%z_c(:,:)= 0.
+ ALLOCATE (zmat(1)%data_c(zmat(1)%matsize1,DIMENSION%neigd) )
+ zmat(1)%data_c(:,:)= 0.
if (size(zmat)==2)THEN
- ALLOCATE(zmat(2)%z_c(zmat(2)%nbasfcn,DIMENSION%neigd) )
- zmat(2)%z_c=0.0
+ ALLOCATE(zmat(2)%data_c(zmat(2)%matsize1,DIMENSION%neigd) )
+ zmat(2)%data_c=0.0
ENDIF
endif
zso(:,:,:)= CMPLX(0.,0.)
@@ -228,12 +228,12 @@ CONTAINS
j = nsz(1) * (jsp2-1) + 1 ; j1 = nsz(1) * jsp2
if (l_real) THEN
sigma_xc(i:i1,j:j1) = &
- & MATMUL ( TRANSPOSE(zmat(1)%z_r(:nbas,:)) ,&
- & MATMUL ( sigma_xc_apw, zmat(1)%z_r(:nbas,:) ) )
+ & MATMUL ( TRANSPOSE(zmat(1)%data_r(:nbas,:)) ,&
+ & MATMUL ( sigma_xc_apw, zmat(1)%data_r(:nbas,:) ) )
else
sigma_xc(i:i1,j:j1) = &
- & MATMUL ( CONJG(TRANSPOSE(zmat(1)%z_c(:nbas,:))) ,&
- & MATMUL ( sigma_xc_apw, zmat(1)%z_c(:nbas,:) ) )
+ & MATMUL ( CONJG(TRANSPOSE(zmat(1)%data_c(:nbas,:))) ,&
+ & MATMUL ( sigma_xc_apw, zmat(1)%data_c(:nbas,:) ) )
endif
hso(i:i1,j:j1) = hso(i:i1,j:j1) + CONJG(sigma_xc(i:i1,j:j1))
IF(jsp1.NE.jsp2) THEN
@@ -304,11 +304,11 @@ else
ENDDO ! j
if (l_real) THEN
- CALL CPP_BLAS_cgemm("N","N",zmat(1)%nbasfcn,2*dimension%neigd,dimension%neigd,CMPLX(1.d0,0.d0),CMPLX(zmat(jsp)%z_r(:,:)),&
- zmat(1)%nbasfcn, zhelp2,DIMENSION%neigd,CMPLX(0.d0,0.d0), zso(1,1,jsp2),zmat(1)%nbasfcn)
+ CALL CPP_BLAS_cgemm("N","N",zmat(1)%matsize1,2*dimension%neigd,dimension%neigd,CMPLX(1.d0,0.d0),CMPLX(zmat(jsp)%data_r(:,:)),&
+ zmat(1)%matsize1, zhelp2,DIMENSION%neigd,CMPLX(0.d0,0.d0), zso(1,1,jsp2),zmat(1)%matsize1)
else
- CALL CPP_BLAS_cgemm("N","N",zmat(1)%nbasfcn,2*dimension%neigd,dimension%neigd, CMPLX(1.d0,0.d0),zmat(jsp)%z_c(:,:),&
- zmat(1)%nbasfcn, zhelp2,DIMENSION%neigd,CMPLX(0.d0,0.d0), zso(:,:,jsp2),zmat(1)%nbasfcn)
+ CALL CPP_BLAS_cgemm("N","N",zmat(1)%matsize1,2*dimension%neigd,dimension%neigd, CMPLX(1.d0,0.d0),zmat(jsp)%data_c(:,:),&
+ zmat(1)%matsize1, zhelp2,DIMENSION%neigd,CMPLX(0.d0,0.d0), zso(:,:,jsp2),zmat(1)%matsize1)
endif
ENDDO !isp
diff --git a/eigen_soc/hsohelp.F90 b/eigen_soc/hsohelp.F90
index a24c8094c755e118eed8300b32b4f76a64a43a20..61da3efafa7bd7d9de8d2692525e24217ad811c2 100644
--- a/eigen_soc/hsohelp.F90
+++ b/eigen_soc/hsohelp.F90
@@ -40,14 +40,14 @@ CONTAINS
COMPLEX, INTENT (OUT):: ahelp(-atoms%lmaxd:atoms%lmaxd,atoms%lmaxd,atoms%nat,DIMENSION%neigd,DIMENSION%jspd)
COMPLEX, INTENT (OUT):: bhelp(-atoms%lmaxd:atoms%lmaxd,atoms%lmaxd,atoms%nat,DIMENSION%neigd,DIMENSION%jspd)
COMPLEX, INTENT (OUT):: chelp(-atoms%llod :atoms%llod, DIMENSION%neigd,atoms%nlod,atoms%nat, DIMENSION%jspd)
- TYPE(t_zmat),INTENT(IN) :: zmat(:) ! (DIMENSION%nbasfcn,DIMENSION%neigd,DIMENSION%jspd)
+ TYPE(t_mat),INTENT(IN) :: zmat(:) ! (DIMENSION%nbasfcn,DIMENSION%neigd,DIMENSION%jspd)
!-odim
!+odim
! ..
! .. Locals ..
TYPE(t_atoms) :: atoms_local
TYPE(t_noco) :: noco_local
- TYPE(t_zMat) :: zMat_local
+ TYPE(t_mat) :: zMat_local
INTEGER ispin ,l,n ,na,ie,lm,ll1,nv1(DIMENSION%jspd),m,lmd
INTEGER, ALLOCATABLE :: g1(:,:),g2(:,:),g3(:,:)
COMPLEX, ALLOCATABLE :: acof(:,:,:),bcof(:,:,:)
@@ -77,15 +77,15 @@ CONTAINS
ALLOCATE ( acof(DIMENSION%neigd,0:lmd,atoms%nat),bcof(DIMENSION%neigd,0:lmd,atoms%nat) )
DO ispin = 1, input%jspins
IF (zmat(1)%l_real.AND.noco%l_soc) THEN
- zso(:,1:DIMENSION%neigd,ispin) = CMPLX(zmat(ispin)%z_r(:,1:DIMENSION%neigd),0.0)
+ zso(:,1:DIMENSION%neigd,ispin) = CMPLX(zmat(ispin)%data_r(:,1:DIMENSION%neigd),0.0)
zMat_local%l_real = .FALSE.
- zMat_local%nbasfcn = zmat(1)%nbasfcn
- zMat_local%nbands = DIMENSION%neigd
- ALLOCATE(zMat_local%z_c(zmat(1)%nbasfcn,DIMENSION%neigd))
- zMat_local%z_c(:,:) = zso(:,1:DIMENSION%neigd,ispin)
+ zMat_local%matsize1 = zmat(1)%matsize1
+ zMat_local%matsize2 = DIMENSION%neigd
+ ALLOCATE(zMat_local%data_c(zmat(1)%matsize1,DIMENSION%neigd))
+ zMat_local%data_c(:,:) = zso(:,1:DIMENSION%neigd,ispin)
CALL abcof(input,atoms_local,sym,cell,lapw,nsz(ispin),&
usdus, noco_local,ispin,oneD, acof,bcof,chelp(-atoms%llod:,:,:,:,ispin),zMat_local)
- DEALLOCATE(zMat_local%z_c)
+ DEALLOCATE(zMat_local%data_c)
!
!
! transfer (a,b)cofs to (a,b)helps used in hsoham
@@ -105,13 +105,13 @@ CONTAINS
chelp(:,:,:,:,ispin) = (chelp(:,:,:,:,ispin))
ELSE
zMat_local%l_real = zmat(1)%l_real
- zMat_local%nbasfcn = zmat(1)%nbasfcn
- zMat_local%nbands = DIMENSION%neigd
- ALLOCATE(zMat_local%z_c(zmat(1)%nbasfcn,DIMENSION%neigd))
- zMat_local%z_c(:,:) = zmat(ispin)%z_c(:,:)
+ zMat_local%matsize1 = zmat(1)%matsize1
+ zMat_local%matsize2 = DIMENSION%neigd
+ ALLOCATE(zMat_local%data_c(zmat(1)%matsize1,DIMENSION%neigd))
+ zMat_local%data_c(:,:) = zmat(ispin)%data_c(:,:)
CALL abcof(input,atoms_local,sym,cell,lapw,nsz(ispin),&
usdus, noco_local,ispin,oneD, acof,bcof,chelp(-atoms%llod:,:,:,:,ispin),zMat_local)
- DEALLOCATE(zMat_local%z_c)
+ DEALLOCATE(zMat_local%data_c)
!
! transfer (a,b)cofs to (a,b)helps used in hsoham
!
diff --git a/eigen_soc/ssomat.F90 b/eigen_soc/ssomat.F90
index 2ff4a6e4a888d8979222961dba0960d1adc9b91f..5bfa0ae7931e7b2f6ce52ae4901d1f4feb92cfcc 100644
--- a/eigen_soc/ssomat.F90
+++ b/eigen_soc/ssomat.F90
@@ -8,6 +8,7 @@ CONTAINS
USE m_eig66_io
USE m_spnorb
USE m_abcof
+ USE m_types_mat
USE m_types_setup
USE m_types_mpi
USE m_types_enpara
@@ -54,8 +55,8 @@ CONTAINS
COMPLEX, ALLOCATABLE :: ccof(:,:,:,:,:,:)
COMPLEX,ALLOCATABLE :: soangl(:,:,:,:,:,:,:)
- TYPE(t_rsoc):: rsoc
- TYPE(t_zmat):: zmat
+ TYPE(t_rsoc) :: rsoc
+ TYPE(t_mat) :: zmat
TYPE(t_usdus):: usdus
TYPE(t_lapw) :: lapw
@@ -90,11 +91,11 @@ CONTAINS
DO nk=mpi%irank+1,kpts%nkpt,mpi%isize
CALL lapw%init(input,noco, kpts,atoms,sym,nk,cell,.false., mpi)
- zMat%nbasfcn=lapw%nv(1)+lapw%nv(2)+2*atoms%nlotot
- zmat%nbands=DIMENSION%neigd
+ zMat%matsize1=lapw%nv(1)+lapw%nv(2)+2*atoms%nlotot
+ zmat%matsize2=DIMENSION%neigd
zmat%l_real=.FALSE.
- IF (ALLOCATED(zmat%z_c)) DEALLOCATE(zmat%z_c)
- ALLOCATE(zmat%z_c(zMat%nbasfcn,zmat%nbands))
+ IF (ALLOCATED(zmat%data_c)) DEALLOCATE(zmat%data_c)
+ ALLOCATE(zmat%data_c(zMat%matsize1,zmat%matsize2))
CALL read_eig(eig_id,nk,1,neig=ne,eig=eig_shift(:,nk,1),zmat=zmat)
DO jsloc= 1,2
eig_shift(:,nk,1)=0.0 !not needed
diff --git a/global/types.F90 b/global/types.F90
index 3c7553c49dcc0f96eefd693c63bc8856df825602..ecd8613195e8711bde86995dd83e076eea62d0b8 100644
--- a/global/types.F90
+++ b/global/types.F90
@@ -749,13 +749,13 @@ MODULE m_types
INTEGER :: n_rank !< rank in sub_comm
END TYPE t_mpi
- TYPE t_zMat
- LOGICAL :: l_real
- INTEGER :: nbasfcn
- INTEGER :: nbands
- REAL, ALLOCATABLE :: z_r(:,:) ! z_r(nbasfcn,nbands)
- COMPLEX, ALLOCATABLE :: z_c(:,:) ! z_c(nbasfcn,nbands)
- END TYPE t_zMat
+! TYPE t_zMat
+! LOGICAL :: l_real
+! INTEGER :: nbasfcn
+! INTEGER :: nbands
+! REAL, ALLOCATABLE :: z_r(:,:) ! z_r(nbasfcn,nbands)
+! COMPLEX, ALLOCATABLE :: z_c(:,:) ! z_c(nbasfcn,nbands)
+! END TYPE t_zMat
TYPE t_hamOvlp
LOGICAL :: l_real
diff --git a/hybrid/gen_wavf.F90 b/hybrid/gen_wavf.F90
index 234a53a1aadb677b355735a487119519f445d953..b5f676a0c088a5b88f5a2c2364b40f4d4ec0fc3e 100644
--- a/hybrid/gen_wavf.F90
+++ b/hybrid/gen_wavf.F90
@@ -61,7 +61,7 @@
REAL,INTENT(IN) :: el_eig(0:atoms%lmaxd,atoms%ntype)
REAL,INTENT(IN) :: ello_eig(atoms%nlod,atoms%ntype)
- TYPE(t_zmat),INTENT(IN) :: zmat(:) !for all kpoints
+ TYPE(t_mat),INTENT(IN) :: zmat(:) !for all kpoints
! - - local scalars - -
INTEGER :: ilo,idum ,m
@@ -113,7 +113,7 @@
!CALL CPU_TIME(time1)
call usdus%init(atoms,dimension%jspd)
- call zhlp%alloc(zmat(1)%l_real,zmat(1)%nbasfcn,zmat(1)%nbands)
+ call zhlp%alloc(zmat(1)%l_real,zmat(1)%matsize1,zmat(1)%matsize2)
! setup rotations in reciprocal space
@@ -350,12 +350,12 @@
! write cmt at irreducible k-points in direct-access file cmt
call write_cmt(cmt,ikpt0)
- call zhlp%alloc(zmat(1)%l_real,zmat(1)%nbasfcn,zmat(1)%nbands)
+ call zhlp%alloc(zmat(1)%l_real,zmat(1)%matsize1,zmat(1)%matsize2)
IF (zhlp%l_real) THEN
- zhlp%data_r=zmat(ikpt0)%z_r
+ zhlp%data_r=zmat(ikpt0)%data_r
ELSE
- zhlp%data_c=zmat(ikpt0)%z_c
+ zhlp%data_c=zmat(ikpt0)%data_c
end IF
call write_z(zhlp,ikpt0)
@@ -367,7 +367,7 @@
IF ( kpts%bkp(ikpt) .eq. ikpt0 .and. ikpt0 .ne. ikpt ) THEN
iop = kpts%bksym(ikpt)
CALL waveftrafo_genwavf( cmthlp,zhlp%data_r,zhlp%data_c,&
- & cmt(:,:,:),zmat(1)%l_real,zmat(ikpt0)%z_r(:,:),zmat(ikpt0)%z_c(:,:),ikpt0,iop,atoms,&
+ & cmt(:,:,:),zmat(1)%l_real,zmat(ikpt0)%data_r(:,:),zmat(ikpt0)%data_c(:,:),ikpt0,iop,atoms,&
& hybrid,kpts,sym,&
& jsp,dimension,hybrid%nbands(ikpt0),&
& cell,lapw(ikpt0),lapw(ikpt),.true.)
diff --git a/hybrid/hf_setup.F90 b/hybrid/hf_setup.F90
index b790f0bc6ec364d8c48c0e5d933c0caec4c1ac77..95286de9114cf8ea1c52f8177a4c16e0a91868b1 100644
--- a/hybrid/hf_setup.F90
+++ b/hybrid/hf_setup.F90
@@ -33,7 +33,7 @@ CONTAINS
INTEGER :: ok,nk,nrec1,i,j,ll,l1,l2,ng,itype,n,l,n1,n2,nn
- TYPE(t_zmat),ALLOCATABLE :: zmat(:)
+ TYPE(t_mat),ALLOCATABLE :: zmat(:)
REAL, ALLOCATABLE :: basprod(:)
REAL :: el_eig(0:atoms%lmaxd,atoms%ntype), ello_eig(atoms%nlod,atoms%ntype),bk(3)
INTEGER :: degenerat(DIMENSION%neigd2+1,kpts%nkpt)
@@ -74,14 +74,14 @@ CONTAINS
IF ( skip_kpt(nk) ) CYCLE
#endif
nrec1 = kpts%nkpt*(jsp-1) + nk
- zmat(nk)%nbasfcn=dimension%nbasfcn
- zmat(nk)%nbands=dimension%neigd2
+ zmat(nk)%matsize1=dimension%nbasfcn
+ zmat(nk)%matsize2=dimension%neigd2
IF (l_real) THEN
- ALLOCATE(zmat(nk)%z_r(dimension%nbasfcn,dimension%neigd2))
- ALLOCATE(zmat(nk)%z_c(0,0))
+ ALLOCATE(zmat(nk)%data_r(dimension%nbasfcn,dimension%neigd2))
+ ALLOCATE(zmat(nk)%data_c(0,0))
else
- ALLOCATE(zmat(nk)%z_c(dimension%nbasfcn,dimension%neigd2))
- ALLOCATE(zmat(nk)%z_r(0,0))
+ ALLOCATE(zmat(nk)%data_c(dimension%nbasfcn,dimension%neigd2))
+ ALLOCATE(zmat(nk)%data_r(0,0))
ENDIF
CALL judft_error("TODO,hs_setup")
!CALL read_eig(eig_id_hf,nk,jsp,el=el_eig,ello=ello_eig, neig=hybrid%ne_eig(nk),eig=eig_irr(:,nk), w_iks=results%w_iks(:,nk,jsp),&!kveclo=hybdat%kveclo_eig(:,nk),
@@ -90,12 +90,12 @@ CONTAINS
END DO
!Allocate further space
DO nk=kpts%nkpt+1,kpts%nkptf
- zmat(nk)%nbasfcn=dimension%nbasfcn
- zmat(nk)%nbands=dimension%neigd2
+ zmat(nk)%matsize1=dimension%nbasfcn
+ zmat(nk)%matsize2=dimension%neigd2
if (l_real) THEN
- ALLOCATE(zmat(nk)%z_r(dimension%nbasfcn,dimension%neigd2))
+ ALLOCATE(zmat(nk)%data_r(dimension%nbasfcn,dimension%neigd2))
else
- ALLOCATE(zmat(nk)%z_c(dimension%nbasfcn,dimension%neigd2))
+ ALLOCATE(zmat(nk)%data_c(dimension%nbasfcn,dimension%neigd2))
endif
Enddo
!
diff --git a/init/strgn.f90 b/init/strgn.f90
index ed39359ec569fadcbd6605ae3bfb876e02daf26f..24aaff096e335226df84331f2ef672f58226387d 100644
--- a/init/strgn.f90
+++ b/init/strgn.f90
@@ -37,7 +37,7 @@ CONTAINS
REAL gmi,gla,eps
REAL gfx,gfy,pon,pon2
INTEGER j,k,k1,k2,k3,m0,mxx1,mxx2,n
- INTEGER ned1,nint,kdone,i
+ INTEGER ned1,nint,kdone,i,i_sym,n_sym
LOGICAL NEW,l_cdn1,l_xcExtended, l_error
INTEGER kfx,kfy,kfz,kidx,nfftx,nffty,nfftz,kfft
INTEGER nfftxy,norm,n1,kidx2,k2i
@@ -70,6 +70,12 @@ CONTAINS
GOTO 270
END IF
+ IF (input%film.AND.sym%invs.AND.(.not.sym%zrfs).AND.(.not.sym%symor)) THEN
+ n_sym = 2 ! needs reordering of 2d-stars
+ ELSE
+ n_sym = 1 ! as before...
+ ENDIF
+
mxx1 = 0
mxx2 = 0
stars%ng2 = 0
@@ -80,45 +86,53 @@ CONTAINS
kv(1) = k1
k2_loop:DO k2 = stars%mx2,-stars%mx2,-1
kv(2) = k2
- DO j = 1,2
- g(j) = kv(1)*cell%bmat(1,j) + kv(2)*cell%bmat(2,j)
- ENDDO
- s = SQRT(g(1)**2+g(2)**2)
- !---> determine the angle of the G_{||} needed in odim calculations
- !+odim YM cute little 'angle' is written by me to determine the phi2
- phi = angle(g(1),g(2))
- !-odim
- !
- !---> check if generated vector belongs to a star already
- !---> stars should be within the g_max-sphere ! (Oct.97) sbluegel
- !
- IF (s.LT.stars%gmax) THEN
- CALL spgrot(&
- & sym%nop,sym%symor,sym%mrot,sym%tau,sym%invtab,&
- & kv,&
- & kr)
- DO n = 1,sym%nop2
- IF (mxx1.LT.kr(1,n)) mxx1 = kr(1,n)
- IF (mxx2.LT.kr(2,n)) mxx2 = kr(2,n)
- ENDDO
- DO k = 1,stars%ng2
- DO n = 1,sym%nop2
- IF (kr(1,n).EQ.stars%kv2(1,k) .AND.&
- & kr(2,n).EQ.stars%kv2(2,k)) CYCLE k2_loop
- ENDDO
- ENDDO
- !---> new representative found
- stars%ng2 = stars%ng2 + 1
- IF (stars%ng2.GT.stars%ng2) THEN
- WRITE (6,8070) stars%ng2,stars%ng2
- CALL juDFT_error("nq2.GT.n2d",calledby="strgn")
- ENDIF
- DO j = 1,2
- stars%kv2(j,stars%ng2) = kv(j)
- ENDDO
- stars%sk2(stars%ng2) = s
- stars%phi2(stars%ng2) = phi
- ENDIF
+
+ DO i_sym = 1, n_sym
+ IF (i_sym == 2) THEN
+ kv(1) = - kv(1) ; kv(2) = - kv(2)
+ ENDIF
+
+ DO j = 1,2
+ g(j) = kv(1)*cell%bmat(1,j) + kv(2)*cell%bmat(2,j)
+ ENDDO
+ s = SQRT(g(1)**2+g(2)**2)
+ !---> determine the angle of the G_{||} needed in odim calculations
+ !+odim YM cute little 'angle' is written by me to determine the phi2
+ phi = angle(g(1),g(2))
+ !-odim
+ !
+ !---> check if generated vector belongs to a star already
+ !---> stars should be within the g_max-sphere ! (Oct.97) sbluegel
+ !
+ IF (s.LT.stars%gmax) THEN
+ CALL spgrot(&
+ & sym%nop,sym%symor,sym%mrot,sym%tau,sym%invtab,&
+ & kv,&
+ & kr)
+ DO n = 1,sym%nop2
+ IF (mxx1.LT.kr(1,n)) mxx1 = kr(1,n)
+ IF (mxx2.LT.kr(2,n)) mxx2 = kr(2,n)
+ ENDDO
+ DO k = 1,stars%ng2
+ DO n = 1,sym%nop2
+ IF (kr(1,n).EQ.stars%kv2(1,k) .AND.&
+ & kr(2,n).EQ.stars%kv2(2,k)) CYCLE k2_loop
+ ENDDO
+ ENDDO
+ !---> new representative found
+ stars%ng2 = stars%ng2 + 1
+ IF (stars%ng2.GT.stars%ng2) THEN
+ WRITE (6,8070) stars%ng2,stars%ng2
+ CALL juDFT_error("nq2.GT.n2d",calledby="strgn")
+ ENDIF
+ DO j = 1,2
+ stars%kv2(j,stars%ng2) = kv(j)
+ ENDDO
+ stars%sk2(stars%ng2) = s
+ stars%phi2(stars%ng2) = phi
+ ENDIF
+ ENDDO ! i_sym
+
ENDDO k2_loop
ENDDO
8070 FORMAT ('nq2 = ',i5,' > n2d =',i5)
diff --git a/inpgen/crystal.f b/inpgen/crystal.f
index 535584090059cbaff7067dbd44bba624d1012f8c..7c008131b3a7e24cbbfe7813532c5ea26ef4a3ad 100644
--- a/inpgen/crystal.f
+++ b/inpgen/crystal.f
@@ -194,10 +194,10 @@
IF(ANY(ABS(tau(:,inversionOp)).GT.eps7)) THEN
WRITE(*,*) 'Found inversion center at finite position.'
WRITE(*,*) 'Shifting crystal by:'
- WRITE(*,'(3f15.10)') 0.5*tau(:,inversionOp)
+ WRITE(*,'(3f15.10)') -0.5*tau(:,inversionOp) ! changed to minus
WRITE(*,*) ''
DO k = 1, ABS(natin)
- atompos(:,k) = atompos(:,k) + 0.5*tau(:,inversionOp)
+ atompos(:,k) = atompos(:,k) - 0.5*tau(:,inversionOp) ! GB`18
END DO
DEALLOCATE(neq,ntyrep,zatom,mrot,tau)
CALL spg_gen(
diff --git a/io/cdn_read.F b/io/cdn_read.F
index 76e31e8ac2d19586f4fa28e8b70cd671704e75d3..139c257120838e935d12ed26c2d059da01ee4157 100644
--- a/io/cdn_read.F
+++ b/io/cdn_read.F
@@ -70,7 +70,7 @@ c n_bands(i) the number of ev's processed on n_rank=0...i-1
REAL, INTENT (OUT) :: eig(:) !bkpt(3),eig(neigd)
- TYPE(t_zmat), INTENT (INOUT) :: zmat !z(nbasfcn,noccbd) !can be real/complex
+ TYPE(t_mat), INTENT (INOUT) :: zmat !z(nbasfcn,noccbd) !can be real/complex
! Local variables ...
INTEGER :: isp
diff --git a/io/eig66_da.F90 b/io/eig66_da.F90
index 4917fcf1c8257b215f894415527ff25aef95b4cc..c0a1eea1582bb65d8edc3d6197fa79beffa1bbec 100644
--- a/io/eig66_da.F90
+++ b/io/eig66_da.F90
@@ -154,7 +154,7 @@ CONTAINS
INTEGER, INTENT(OUT),OPTIONAL :: neig
REAL, INTENT(OUT),OPTIONAL :: eig(:),w_iks(:)
INTEGER, INTENT(IN),OPTIONAL :: n_start,n_end
- TYPE(t_zmat),OPTIONAL :: zmat
+ TYPE(t_mat),OPTIONAL :: zmat
!Local variables
INTEGER:: nv_s,nmat_s,n,nrec,neig_s
@@ -189,17 +189,17 @@ CONTAINS
ALLOCATE(eig_s(neig_s))
IF (PRESENT(zmat)) THEN
IF (zmat%l_real) THEN
- INQUIRE(IOLENGTH=n) neig_s,eig_s,REAL(zmat%z_r)
+ INQUIRE(IOLENGTH=n) neig_s,eig_s,REAL(zmat%data_r)
IF (n>d%recl_vec) THEN
CALL juDFT_error("BUG: Too long record")
END IF
- READ(d%file_io_id_vec,REC=nrec) neig_s,eig_s,zmat%z_r
+ READ(d%file_io_id_vec,REC=nrec) neig_s,eig_s,zmat%data_r
ELSE
- INQUIRE(IOLENGTH=n) neig_s,eig_s,CMPLX(zmat%z_c)
+ INQUIRE(IOLENGTH=n) neig_s,eig_s,CMPLX(zmat%data_c)
IF (n>d%recl_vec) THEN
CALL juDFT_error("BUG: Too long record")
END IF
- READ(d%file_io_id_vec,REC=nrec) neig_s,eig_s,zmat%z_c
+ READ(d%file_io_id_vec,REC=nrec) neig_s,eig_s,zmat%data_c
ENDIF
ELSE
INQUIRE(IOLENGTH=n) neig_s,eig_s
diff --git a/io/eig66_hdf.F90 b/io/eig66_hdf.F90
index 57ef707da5b6057c79d93cc8f9d025de21718746..58c2886cbf87587be6a9dee7b98d5d359aa22b00 100644
--- a/io/eig66_hdf.F90
+++ b/io/eig66_hdf.F90
@@ -413,7 +413,7 @@ CONTAINS
INTEGER, INTENT(OUT),OPTIONAL :: neig
REAL, INTENT(OUT),OPTIONAL :: eig(:),w_iks(:)
INTEGER, INTENT(IN),OPTIONAL :: n_start,n_end
- TYPE(t_zMat),OPTIONAL :: zmat
+ TYPE(t_mat),OPTIONAL :: zmat
#ifdef CPP_HDF
INTEGER:: n1,n,k
@@ -441,9 +441,9 @@ CONTAINS
IF (.NOT.PRESENT(n_end)) CALL juDFT_error("BUG3 in read_eig")
IF (PRESENT(zMat)) THEN
IF (zmat%l_real) THEN
- CALL priv_r_vec(d,nk,jspin,n_start,n_end,zmat%z_r)
+ CALL priv_r_vec(d,nk,jspin,n_start,n_end,zmat%data_r)
ELSE
- CALL priv_r_vecc(d,nk,jspin,n_start,n_end,zmat%z_c)
+ CALL priv_r_vecc(d,nk,jspin,n_start,n_end,zmat%data_c)
ENDIF
ENDIF
ENDIF
diff --git a/io/eig66_io.F90 b/io/eig66_io.F90
index d774b126cb0cd88c58e2398100da1d052412b512..f888fed59b38c4ac432a412f5bdc15304811246e 100644
--- a/io/eig66_io.F90
+++ b/io/eig66_io.F90
@@ -122,7 +122,7 @@ CONTAINS
INTEGER, INTENT(OUT),OPTIONAL :: neig
REAL, INTENT(OUT),OPTIONAL :: eig(:),w_iks(:)
INTEGER, INTENT(IN),OPTIONAL :: n_start,n_end
- TYPE(t_zMAT),INTENT(INOUT),OPTIONAL :: zmat
+ TYPE(t_mat),INTENT(INOUT),OPTIONAL :: zmat
INTEGER::n
CALL timestart("IO (read)")
SELECT CASE (eig66_data_mode(id))
diff --git a/io/eig66_mem.F90 b/io/eig66_mem.F90
index abcdba23f8c991d9dc759e1020e8633683519dc6..117dca67efbff264e19862dc1cc2d9d927189110 100644
--- a/io/eig66_mem.F90
+++ b/io/eig66_mem.F90
@@ -84,12 +84,12 @@ CONTAINS
INTEGER:: jspin,nk,i,ii,iii,nv,tmp_id
REAL :: wk,bk3(3),evac(2)
REAL :: eig(neig),w_iks(neig),ello(d%nlo,d%ntype),el(d%lmax,d%ntype)
- TYPE(t_zmat):: zmat
+ TYPE(t_mat):: zmat
zmat%l_real=l_real
- zmat%nbasfcn=nmat
- zmat%nbands=neig
- ALLOCATE(zmat%z_r(nmat,neig),zmat%z_c(nmat,neig))
+ zmat%matsize1=nmat
+ zmat%matsize2=neig
+ ALLOCATE(zmat%data_r(nmat,neig),zmat%data_c(nmat,neig))
tmp_id=eig66_data_newid(DA_mode)
IF (d%l_dos) CPP_error("Can not read DOS-data")
@@ -157,7 +157,7 @@ CONTAINS
INTEGER, INTENT(OUT),OPTIONAL :: neig
REAL, INTENT(OUT),OPTIONAL :: eig(:),w_iks(:)
INTEGER, INTENT(IN),OPTIONAL :: n_start,n_end
- TYPE(t_zMAT),OPTIONAL :: zmat
+ TYPE(t_mat),OPTIONAL :: zmat
INTEGER::nrec, arrayStart
TYPE(t_data_mem),POINTER:: d
@@ -183,7 +183,7 @@ CONTAINS
arrayStart = 1
IF(PRESENT(n_start)) THEN
- arrayStart = (n_start-1)*zMat%nbasfcn+1
+ arrayStart = (n_start-1)*zMat%matsize1+1
END IF
IF (PRESENT(zmat)) THEN
@@ -191,13 +191,13 @@ CONTAINS
IF (zmat%l_real) THEN
IF (.NOT.ALLOCATED(d%eig_vecr)) THEN
IF (.NOT.ALLOCATED(d%eig_vecc)) CALL juDFT_error("BUG: can not read real/complex vectors from memory")
- zmat%z_r=REAL(RESHAPE(d%eig_vecc(arrayStart:arrayStart+SIZE(zmat%z_r)-1,nrec),SHAPE(zmat%z_r)))
+ zmat%data_r=REAL(RESHAPE(d%eig_vecc(arrayStart:arrayStart+SIZE(zmat%data_r)-1,nrec),SHAPE(zmat%data_r)))
ELSE
- zmat%z_r=RESHAPE(d%eig_vecr(arrayStart:arrayStart+SIZE(zmat%z_r)-1,nrec),SHAPE(zmat%z_r))
+ zmat%data_r=RESHAPE(d%eig_vecr(arrayStart:arrayStart+SIZE(zmat%data_r)-1,nrec),SHAPE(zmat%data_r))
ENDIF
ELSE !TYPE is (COMPLEX)
IF (.NOT.ALLOCATED(d%eig_vecc)) CALL juDFT_error("BUG: can not read complex vectors from memory", calledby = "eig66_mem")
- zmat%z_c=RESHAPE(d%eig_vecc(arrayStart:arrayStart+SIZE(zmat%z_c)-1,nrec),SHAPE(zmat%z_c))
+ zmat%data_c=RESHAPE(d%eig_vecc(arrayStart:arrayStart+SIZE(zmat%data_c)-1,nrec),SHAPE(zmat%data_c))
END IF
ENDIF
END SUBROUTINE read_eig
diff --git a/io/eig66_mpi.F90 b/io/eig66_mpi.F90
index 580228df89d134219cd5811727a77d4971ee08b4..ef4b570fbfb6119bf8f9af055cb6664a4dbd7a1e 100644
--- a/io/eig66_mpi.F90
+++ b/io/eig66_mpi.F90
@@ -250,7 +250,7 @@ CONTAINS
INTEGER, INTENT(OUT),OPTIONAL :: neig
REAL, INTENT(OUT),OPTIONAL :: eig(:),w_iks(:)
INTEGER, INTENT(IN),OPTIONAL :: n_start,n_end
- TYPE(t_zmat),OPTIONAL :: zmat
+ TYPE(t_mat),OPTIONAL :: zmat
#ifdef CPP_MPI
INTEGER :: pe,tmp_size,e
@@ -291,10 +291,10 @@ CONTAINS
ENDIF
IF (PRESENT(zmat)) THEN
- tmp_size=zmat%nbasfcn
+ tmp_size=zmat%matsize1
ALLOCATE(tmp_real(tmp_size))
ALLOCATE(tmp_cmplx(tmp_size))
- DO n=1,zmat%nbands
+ DO n=1,zmat%matsize2
n1=n
IF (PRESENT(n_start)) n1=n_start+n-1
IF (PRESENT(n_end)) THEN
@@ -309,13 +309,13 @@ CONTAINS
CALL MPI_GET(tmp_cmplx,tmp_size,MPI_DOUBLE_COMPLEX,pe,slot,tmp_size,MPI_DOUBLE_COMPLEX,d%zc_handle,e)
CALL MPI_WIN_UNLOCK(pe,d%zc_handle,e)
!print *, nk,jspin,n1,"r PE:",pe," Slot: ",slot," Size:",tmp_size,tmp_cmplx(1)
- zmat%z_r(:,n)=REAL(tmp_cmplx)
+ zmat%data_r(:,n)=REAL(tmp_cmplx)
else
CALL MPI_WIN_LOCK(MPI_LOCK_SHARED,pe,0,d%zr_handle,e)
CALL MPI_GET(tmp_real,tmp_size,MPI_DOUBLE_PRECISION,pe,slot,tmp_size,MPI_DOUBLE_PRECISION,d%zr_handle,e)
CALL MPI_WIN_UNLOCK(pe,d%zr_handle,e)
!print *, nk,jspin,n1,"r PE:",pe," Slot: ",slot," Size:",tmp_size,tmp_real(1)
- zmat%z_r(:,n)=tmp_real
+ zmat%data_r(:,n)=tmp_real
endif
ELSE
if (d%l_real) call judft_error("Could not read complex data, only real data is stored",calledby="eig66_mpi%read_eig")
@@ -323,7 +323,7 @@ CONTAINS
CALL MPI_GET(tmp_cmplx,tmp_size,MPI_DOUBLE_COMPLEX,pe,slot,tmp_size,MPI_DOUBLE_COMPLEX,d%zc_handle,e)
CALL MPI_WIN_UNLOCK(pe,d%zc_handle,e)
!print *, nk,jspin,n1,"r PE:",pe," Slot: ",slot," Size:",tmp_size,tmp_cmplx(1)
- zmat%z_c(:,n)=tmp_cmplx
+ zmat%data_c(:,n)=tmp_cmplx
ENDIF
ENDDO
ENDIF
diff --git a/io/xml/inputSchema.h b/io/xml/inputSchema.h
deleted file mode 100644
index 9d4340f3814cb5165befabc4dda2a881af1e37b2..0000000000000000000000000000000000000000
--- a/io/xml/inputSchema.h
+++ /dev/null
@@ -1,3502 +0,0 @@
-unsigned char FleurInputSchema_xsd[] = {
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- 0x61, 0x3e, 0x0a
-};
-unsigned int FleurInputSchema_xsd_len = 41979;
diff --git a/main/fleur.F90 b/main/fleur.F90
index 0e1385cf23d1d5b578c4abeaf8c8368552ee7b16..5f329938307519425582836d4e19a7835b7ee789 100644
--- a/main/fleur.F90
+++ b/main/fleur.F90
@@ -101,9 +101,9 @@ CONTAINS
CLASS(t_forcetheo),ALLOCATABLE:: forcetheo
! .. Local Scalars ..
- INTEGER:: eig_id, archiveType
- INTEGER:: n,it,ithf
- LOGICAL:: l_opti,l_cont,l_qfix, l_wann_inp
+ INTEGER:: eig_id,chase_eig_id, archiveType
+ INTEGER:: n,it,ithf,nevd,nexd
+ LOGICAL:: l_opti,l_cont,l_qfix, l_wann_inp, l_real
REAL :: fermiEnergyTemp, fix
#ifdef CPP_MPI
INCLUDE 'mpif.h'
@@ -133,6 +133,17 @@ CONTAINS
!-Wannier
+ l_real = sym%invs.AND..NOT.noco%l_noco
+ IF (juDFT_was_argument("-diag:chase")) THEN
+ nevd = min(dimension%neigd,dimension%nvd+atoms%nlotot)
+ nexd = min(max(nevd/4, 45),dimension%nvd+atoms%nlotot-nevd) !dimensioning for workspace
+ chase_eig_id=open_eig(mpi%mpi_comm,DIMENSION%nbasfcn,nevd+nexd,kpts%nkpt,DIMENSION%jspd,atoms%lmaxd,&
+ atoms%nlod,atoms%ntype,atoms%nlotot,noco%l_noco,.TRUE.,l_real,noco%l_soc,.FALSE.,&
+ mpi%n_size,layers=vacuum%layers,nstars=vacuum%nstars,ncored=DIMENSION%nstd,&
+ nsld=atoms%nat,nat=atoms%nat,l_dos=banddos%dos.OR.input%cdinf,l_mcd=banddos%l_mcd,&
+ l_orb=banddos%l_orb)
+ END IF
+
it = 0
ithf = 0
@@ -250,8 +261,8 @@ CONTAINS
vTemp = vTot
CALL enpara%update(mpi,atoms,vacuum,input,vToT)
CALL eigen(mpi,stars,sphhar,atoms,obsolete,xcpot,&
- sym,kpts,DIMENSION,vacuum,input,cell,enpara,banddos,noco,oneD,hybrid,&
- it,eig_id,results,inDen,vTemp,vx)
+ sym,kpts,DIMENSION,vacuum,input,cell,enpara,banddos,noco,oneD,hybrid,&
+ it,eig_id,chase_eig_id,results,inDen,vTemp,vx)
vTot%mmpMat = vTemp%mmpMat
!!$ eig_idList(pc) = eig_id
CALL timestop("eigen")
diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt
index 07f1629f375b9154998ac37cd351dbab189b0093..f3fcaedab9affade79f90d8538ba9f1c82af83f2 100644
--- a/tests/CMakeLists.txt
+++ b/tests/CMakeLists.txt
@@ -1,10 +1,10 @@
enable_testing()
set(SerialParallelTests CuBulk CuBulkXML SiLOXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML
-Fe_bct Fe_bctXML PTO PTOXML Fe_1l_SOC Fe_1l_SOCXML PTO-SOC PTO-SOCXML Fe_bct_SOC Fe_bct_SOCXML
+Fe_bct Fe_bctXML PTO PTOXML Fe_1l_SOC Fe_1l_SOCXML PTO-SOC PTO-SOCXML Fe_bct_SOC Fe_bct_SOCXML Fe_fccXML
GaAsMultiUForceXML SiFilmPlotXML SiFilmSlicePlotXML CoMCDXML)
-set(SerialOnlyTests Fe_bct_LO Fe_bct_LOXML Fe_fcc Fe_fccXML TiO2eels TiO2eelsXML)
+set(SerialOnlyTests Fe_bct_LO Fe_bct_LOXML Fe_fcc TiO2eels TiO2eelsXML)
set(InpgenTests Si_plain Si_plain_explicit Si_full_para)# Si_kpt Si_kden Si_round_trip)
set(Testdirs ${SerialParallelTests} ${SerialOnlyTests})
diff --git a/tests/tests/Fe_fcc/files/nocoinp b/tests/tests/Fe_fcc/files/nocoinp
index 02233e2d43f42ed562b10de0d52e93d3880fa510..eb4b9af3103353899a9a7fa972baa9e4f8c4f66a 100644
--- a/tests/tests/Fe_fcc/files/nocoinp
+++ b/tests/tests/Fe_fcc/files/nocoinp
@@ -5,4 +5,4 @@ beta = 1.5707963268,b_cons_y = 0.0000000000
-- logical parameters --
l_ss=T,l_mperp=F,l_constr=F
mix_b= 0.500
-qss=( 0.5000000000, 0.5000000000, 0.0000000000)
+qss=( 0.3000000000, 0.1000000000, 0.0000000000)
diff --git a/tests/tests/Fe_fcc/files/sym.out b/tests/tests/Fe_fcc/files/sym.out
index e9a0b6086b66d9e58451af6b6fd9a338b5c136bb..27bfd48fd13d9c2691ea16cc771460f804028433 100644
--- a/tests/tests/Fe_fcc/files/sym.out
+++ b/tests/tests/Fe_fcc/files/sym.out
@@ -1,33 +1,5 @@
- 8 8 T ! nop,nop2,symor
+ 1 1 T ! nop,nop2,symor
! 1
1 0 0 0.00000
0 1 0 0.00000
0 0 1 0.00000
-! 2
- 0 1 0 0.00000
- 1 0 0 0.00000
- 0 0 1 0.00000
-! 3
- 0 1 0 0.00000
- 1 0 0 0.00000
- -1 -1 -1 0.00000
-! 4
- 1 0 0 0.00000
- 0 1 0 0.00000
- -1 -1 -1 0.00000
-! 5
- 1 1 1 0.00000
- 0 0 -1 0.00000
- 0 -1 0 0.00000
-! 6
- 1 1 1 0.00000
- 0 0 -1 0.00000
- -1 0 0 0.00000
-! 7
- 0 0 -1 0.00000
- 1 1 1 0.00000
- -1 0 0 0.00000
-! 8
- 0 0 -1 0.00000
- 1 1 1 0.00000
- 0 -1 0 0.00000
diff --git a/tests/tests/Fe_fcc/test.run2 b/tests/tests/Fe_fcc/test.run2
index b0800cf630332180371f8641fafeb778c15ddb44..169005d7935434cb6af8fbed4e3a5f5c9b139e0f 100644
--- a/tests/tests/Fe_fcc/test.run2
+++ b/tests/tests/Fe_fcc/test.run2
@@ -9,9 +9,9 @@ jt::testrun($executable,$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 20 is completed");
-$result+=jt::test_grepnumber("$workdir/out","to ef",".*: *([^ ]*)",0.2740,0.001);
-$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-1272.953549,0.0001);
-$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 20",": *([^ ]*)",0.000274,0.01);
-$result+=jt::test_grepnumber("$workdir/out","mm 1",".*mm 1 *([^ ]*)",3.852,0.01);
+$result+=jt::test_grepnumber("$workdir/out","to ef",".*: *([^ ]*)",0.322107,0.001);
+$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-1273.0878571350,0.00001);
+$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 20",": *([^ ]*)",0.000,0.01);
+$result+=jt::test_grepnumber("$workdir/out","mm 1",".*mm 1 *([^ ]*)",3.93316,0.001);
jt::stageresult($workdir,$result,"2");
diff --git a/tests/tests/Fe_fccXML/files/inp.xml b/tests/tests/Fe_fccXML/files/inp.xml
index 28e659caaf23772e179ebcbb348f9469cc37e2b2..6de5d43900dfa2283faefbcf5d1146b96019e7be 100644
--- a/tests/tests/Fe_fccXML/files/inp.xml
+++ b/tests/tests/Fe_fccXML/files/inp.xml
@@ -10,7 +10,7 @@
- .500000000000000 .500000000000000 .000000000000000
+ .300000000000000 .100000000000000 .000000000000000
diff --git a/tests/tests/Fe_fccXML/files/sym.out b/tests/tests/Fe_fccXML/files/sym.out
index e9a0b6086b66d9e58451af6b6fd9a338b5c136bb..27bfd48fd13d9c2691ea16cc771460f804028433 100644
--- a/tests/tests/Fe_fccXML/files/sym.out
+++ b/tests/tests/Fe_fccXML/files/sym.out
@@ -1,33 +1,5 @@
- 8 8 T ! nop,nop2,symor
+ 1 1 T ! nop,nop2,symor
! 1
1 0 0 0.00000
0 1 0 0.00000
0 0 1 0.00000
-! 2
- 0 1 0 0.00000
- 1 0 0 0.00000
- 0 0 1 0.00000
-! 3
- 0 1 0 0.00000
- 1 0 0 0.00000
- -1 -1 -1 0.00000
-! 4
- 1 0 0 0.00000
- 0 1 0 0.00000
- -1 -1 -1 0.00000
-! 5
- 1 1 1 0.00000
- 0 0 -1 0.00000
- 0 -1 0 0.00000
-! 6
- 1 1 1 0.00000
- 0 0 -1 0.00000
- -1 0 0 0.00000
-! 7
- 0 0 -1 0.00000
- 1 1 1 0.00000
- -1 0 0 0.00000
-! 8
- 0 0 -1 0.00000
- 1 1 1 0.00000
- 0 -1 0 0.00000
diff --git a/tests/tests/Fe_fccXML/test.run1 b/tests/tests/Fe_fccXML/test.run1
index d71e342b4c42ac8b3c9503d547153308cbb751fa..ee5581f5b098350f0e50999f58b3c4fcf8c902fc 100644
--- a/tests/tests/Fe_fccXML/test.run1
+++ b/tests/tests/Fe_fccXML/test.run1
@@ -12,9 +12,9 @@ $result+=jt::test_grepexists("$workdir/out","total charge");
$result+=jt::test_grepnumber("$workdir/out","qfix","qfix= *([^ ]*)",1.0,0.00001);
$result=jt::test_grepexists("$workdir/out","it= 20 is completed");
-$result+=jt::test_grepnumber("$workdir/out","to ef",".*: *([^ ]*)",0.2740,0.001);
-$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-1272.953549,0.0001);
-$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 20",": *([^ ]*)",0.000274,0.01);
-$result+=jt::test_grepnumber("$workdir/out","mm 1",".*mm 1 *([^ ]*)",3.852,0.01);
+$result+=jt::test_grepnumber("$workdir/out","to ef",".*: *([^ ]*)",0.322107,0.001);
+$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-1273.0878571350,0.00001);
+$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 20",": *([^ ]*)",0.000,0.01);
+$result+=jt::test_grepnumber("$workdir/out","mm 1",".*mm 1 *([^ ]*)",3.93316,0.001);
jt::stageresult($workdir,$result,"1");
diff --git a/vgen/vintcz.f90 b/vgen/vintcz.f90
index 859e21e851fa24c28961e947c48816188326046d..ffbf24511b633b5351fdf0b17ae4fb25185e5597 100644
--- a/vgen/vintcz.f90
+++ b/vgen/vintcz.f90
@@ -32,7 +32,7 @@ CONTAINS
! ..
! .. Local Scalars ..
COMPLEX, PARAMETER :: ci = (0.0,1.0)
- COMPLEX argr,sumrr,vcons1,test
+ COMPLEX argr,sumrr,vcons1,test,c_ph
REAL bj0,dh,fit,g,g3,q,qdh,signz,vcons2,zf
REAL e_m,e_p,cos_q,sin_q
INTEGER ig3n,im,iq,ivac,k1,k2,m0,nrz,nz
@@ -112,11 +112,12 @@ CONTAINS
ig3n = stars%ig(k1,k2,iq)
! ----> use only stars within the g_max sphere (oct.97 shz)
IF (ig3n.NE.0) THEN
+ c_ph = stars%rgphs(k1,k2,iq)
! -----> v3(z)
q = iq*cell%bmat(3,3)
g = stars%sk2(nrec2)
g3 = stars%sk3(ig3n)
- vcons1 = fpi_const*psq(ig3n)/ (g3*g3)
+ vcons1 = fpi_const*psq(ig3n)*c_ph / (g3*g3)
nz = 1
IF (sym%zrfs) nz = stars%nstr(ig3n)/stars%nstr2(nrec2)
IF (field%efield%dirichlet) THEN
@@ -138,7 +139,7 @@ CONTAINS
END DO loop_vacua
vintcz = vintcz&
& + vcons1*(e_m*SINH(g*(field%efield%zsigma+dh-z))&
- & +e_p*SINH(g*(field%efield%zsigma+dh+z)))
+ & +e_p*SINH(g*(field%efield%zsigma+dh+z)))
ELSE
sumrr = (0.0,0.0)
vcons2 = - 1.0 / (2.*g)
diff --git a/vgen/vvacis.f90 b/vgen/vvacis.f90
index fe5777dfc206ef6b4daf43f6d8e1006f2df88cdd..42a641e28643ec926eb81ed78b4a110e116905eb 100644
--- a/vgen/vvacis.f90
+++ b/vgen/vvacis.f90
@@ -28,7 +28,7 @@ CONTAINS
COMPLEX, INTENT (OUT):: vxy(vacuum%nmzxyd,stars%ng2-1,2)
! ..
! .. Local Scalars ..
- COMPLEX arg,ci
+ COMPLEX arg,ci,c_ph
REAL dh,g,qz,sign,signz,vcons,z,e_m
REAL arg_r,arg_i
INTEGER i2d,ig3n,imz,imzxy,ivac,k1,k2,kz,m0,nrec2,nrz,nz
@@ -63,6 +63,7 @@ CONTAINS
ig3n = stars%ig(k1,k2,kz)
! ----> use only stars within the g_max sphere (oct.97 shz)
IF (ig3n.NE.0) THEN
+ c_ph = stars%rgphs(k1,k2,kz)
nz = 1
IF (sym%zrfs) nz = stars%nstr(ig3n)/stars%nstr2(nrec2)
qz = kz*cell%bmat(3,3)
@@ -74,7 +75,7 @@ CONTAINS
arg = EXP(-ci*signz*qz*dh)&
& /(2*(g**2 + qz**2)) * psq(ig3n)
IF (ivac == 1) THEN
- sumr(ivac) = sumr(ivac) + EXP(-arg_r)*arg*(&
+ sumr(ivac) = sumr(ivac) + c_ph*EXP(-arg_r)*arg*(& ! c_ph not tested in this case
& (- EXP(2*g*(field%efield%zsigma+dh))&
& + EXP(2*(ci*signz*qz*dh+arg_r)))&
& *(g-ci*signz*qz)&
@@ -82,7 +83,7 @@ CONTAINS
& + EXP(2*ci*signz*qz*dh))&
& *(g+ci*signz*qz) )
ELSE
- sumr(ivac) = sumr(ivac) + arg*(&
+ sumr(ivac) = sumr(ivac) + c_ph*arg*(&
& EXP(arg_r)*(g+ci*signz*qz)&
& +(g-ci*signz*qz)*EXP(-arg_r)&
& +2*EXP(2*(ci*signz*qz*dh))&
@@ -92,7 +93,7 @@ CONTAINS
ELSE
arg = g + sign*ci*signz*qz
arg_i = sign*signz*qz*dh
- sumr(ivac) = sumr(ivac) + psq(ig3n)*(&
+ sumr(ivac) = sumr(ivac) + c_ph*psq(ig3n)*(&
& COS(arg_i)*( 1 - arg_r ) +&
& ci*SIN(arg_i)*( 1 + arg_r ) ) / arg
END IF
diff --git a/wannier/wann_1dvacabcof.F b/wannier/wann_1dvacabcof.F
index 550ee9ddfacd5e4a404a1db2ddfcad6b21ff74ff..03a7fc01aa544f40ded932d519edfd80ddca3f03 100644
--- a/wannier/wann_1dvacabcof.F
+++ b/wannier/wann_1dvacabcof.F
@@ -26,7 +26,7 @@ c********************************************************
TYPE(t_vacuum),INTENT(IN) :: vacuum
TYPE(t_stars),INTENT(IN) :: stars
TYPE(t_cell),INTENT(IN) :: cell
- TYPE(t_zMat),INTENT(IN) :: zMat
+ TYPE(t_mat),INTENT(IN) :: zMat
integer,intent(in)::nv2d,n2d,n3d
integer,intent(in)::nslibd
@@ -138,13 +138,13 @@ c********************************************************
/ ((wronk_1)*sqrt(omtil))
IF (zMat%l_real) THEN
do n = 1,nslibd
- ac(l,m,n) = ac(l,m,n) + zMat%z_r(k+addnoco,n)*av
- bc(l,m,n) = bc(l,m,n) + zMat%z_r(k+addnoco,n)*bv
+ ac(l,m,n) = ac(l,m,n) + zMat%data_r(k+addnoco,n)*av
+ bc(l,m,n) = bc(l,m,n) + zMat%data_r(k+addnoco,n)*bv
end do
ELSE
do n = 1,nslibd
- ac(l,m,n) = ac(l,m,n) + zMat%z_c(k+addnoco,n)*av
- bc(l,m,n) = bc(l,m,n) + zMat%z_c(k+addnoco,n)*bv
+ ac(l,m,n) = ac(l,m,n) + zMat%data_c(k+addnoco,n)*av
+ bc(l,m,n) = bc(l,m,n) + zMat%data_c(k+addnoco,n)*bv
end do
END IF
end do ! -mb:mb
diff --git a/wannier/wann_2dvacabcof.F b/wannier/wann_2dvacabcof.F
index e8faa40db4647668b4420d50cba6d82712e97aa6..97385ce36693704056f416fea803f43a7b1559bd 100644
--- a/wannier/wann_2dvacabcof.F
+++ b/wannier/wann_2dvacabcof.F
@@ -22,7 +22,7 @@ c********************************************************
implicit none
- TYPE(t_zMat),INTENT(IN) :: zMat
+ TYPE(t_mat),INTENT(IN) :: zMat
logical,intent(in)::l_ss
integer,intent(in)::nv2d,jspin,addnoco
@@ -157,16 +157,16 @@ c-----> loop over basis functions
IF (zMat%l_real) THEN
do n = 1,nslibd
ac(l,n,jvac) = ac(l,n,jvac) +
- + zMat%z_r(k+addnoco,n)*av
+ + zMat%data_r(k+addnoco,n)*av
bc(l,n,jvac) = bc(l,n,jvac) +
- + zMat%z_r(k+addnoco,n)*bv
+ + zMat%data_r(k+addnoco,n)*bv
enddo
ELSE
do n = 1,nslibd
ac(l,n,jvac) = ac(l,n,jvac) +
- + zMat%z_c(k+addnoco,n)*av
+ + zMat%data_c(k+addnoco,n)*av
bc(l,n,jvac) = bc(l,n,jvac) +
- + zMat%z_c(k+addnoco,n)*bv
+ + zMat%data_c(k+addnoco,n)*bv
enddo
END IF
enddo
diff --git a/wannier/wann_kptsrotate.F b/wannier/wann_kptsrotate.F
index ef14f9d5a74a206e2283a2cb977e14f1c1a4303f..2513e14a5013b35b40df063f9d4cff5ccd6444ee 100644
--- a/wannier/wann_kptsrotate.F
+++ b/wannier/wann_kptsrotate.F
@@ -48,7 +48,7 @@ c****************************************
real,intent(inout) :: bkpt(3)
integer,intent(inout) :: k1(:,:),k2(:,:),k3(:,:) !nvd,jspd
- TYPE(t_zmat), INTENT (INOUT) :: zMat !z(nbasfcn,noccbd) !can be real/complex
+ TYPE(t_mat), INTENT (INOUT) :: zMat !z(nbasfcn,noccbd) !can be real/complex
complex,intent(out) :: nsfactor !phase of non-symmorphic ops
@@ -76,7 +76,7 @@ c print*,testmat
IF(.NOT.zMat%l_real) THEN
if(oper.lt.0)then
- zMat%z_c = CONJG(zMat%z_c)
+ zMat%data_c = CONJG(zMat%data_c)
shiftnonsymm=-1.0*shiftnonsymm
endif
END IF
@@ -134,9 +134,9 @@ c print*,testmat
phase = tpi*phase
phase = cos(phase)
IF(zMat%l_real) THEN
- zMat%z_r(j+jj,:) = phase * zMat%z_r(j+jj,:)
+ zMat%data_r(j+jj,:) = phase * zMat%data_r(j+jj,:)
ELSE
- zMat%z_c(j+jj,:) = phase * zMat%z_c(j+jj,:)
+ zMat%data_c(j+jj,:) = phase * zMat%data_c(j+jj,:)
END IF
enddo
jj=jj+nv(jspin)
@@ -149,9 +149,9 @@ c print*,testmat
phase = tpi*phase
phase = cos(phase)
IF(zMat%l_real) THEN
- zMat%z_r(jj+ilo,:) = phase * zMat%z_r(jj+ilo,:)
+ zMat%data_r(jj+ilo,:) = phase * zMat%data_r(jj+ilo,:)
ELSE
- zMat%z_c(jj+ilo,:) = phase * zMat%z_c(jj+ilo,:)
+ zMat%data_c(jj+ilo,:) = phase * zMat%data_c(jj+ilo,:)
END IF
enddo
enddo
diff --git a/wannier/wann_maxbnd.F b/wannier/wann_maxbnd.F
index 361ae9e84fb72a373af894bf026e0b4408f242ae..a8afcb2fb237ce91bfc275b0808c8a0faa6544da 100644
--- a/wannier/wann_maxbnd.F
+++ b/wannier/wann_maxbnd.F
@@ -42,15 +42,15 @@ c****************************************************************
integer :: n_start,n_end,co
integer :: num_bands
- TYPE(t_zmat) :: zMat
+ TYPE(t_mat) :: zMat
zMat%l_real = l_real
- zMat%nbasfcn = nbasfcn
- zMat%nbands = neigd
+ zMat%matsize1 = nbasfcn
+ zMat%matsize2 = neigd
IF(l_real) THEN
- ALLOCATE (zMat%z_r(zMat%nbasfcn,zMat%nbands))
+ ALLOCATE (zMat%data_r(zMat%matsize1,zMat%matsize2))
ELSE
- ALLOCATE (zMat%z_c(zMat%nbasfcn,zMat%nbands))
+ ALLOCATE (zMat%data_c(zMat%matsize1,zMat%matsize2))
END IF
n_start=1
diff --git a/wannier/wann_mmk0_od_vac.F b/wannier/wann_mmk0_od_vac.F
index cc41f9ba8a9cc3f809396f16f35965f10f98ba17..686357b13847cfd36bb3b1b416308c1936884c0d 100644
--- a/wannier/wann_mmk0_od_vac.F
+++ b/wannier/wann_mmk0_od_vac.F
@@ -35,7 +35,7 @@ c***************************************************************
implicit none
- TYPE(t_zmat), INTENT(IN) :: zMat
+ TYPE(t_mat), INTENT(IN) :: zMat
TYPE(t_dimension),INTENT(IN) :: DIMENSION
TYPE(t_oneD),INTENT(IN) :: oneD
@@ -159,20 +159,20 @@ c ..intrinsic functions..
IF(zMat%l_real) THEN
do n = 1,nslibd
acof(l,m,n) = acof(l,m,n) +
- + zMat%z_r(k+addnoco,n)*avac
-c + conjg(zMat%z_r(k,n))*avac
+ + zMat%data_r(k+addnoco,n)*avac
+c + conjg(zMat%data_r(k,n))*avac
bcof(l,m,n) = bcof(l,m,n) +
- + zMat%z_r(k+addnoco,n)*bvac
-c + conjg(zMat%z_r(k,n))*bvac
+ + zMat%data_r(k+addnoco,n)*bvac
+c + conjg(zMat%data_r(k,n))*bvac
enddo
ELSE
do n = 1,nslibd
acof(l,m,n) = acof(l,m,n) +
- + zMat%z_c(k+addnoco,n)*avac
-c + conjg(zMat%z_c(k,n))*avac
+ + zMat%data_c(k+addnoco,n)*avac
+c + conjg(zMat%data_c(k,n))*avac
bcof(l,m,n) = bcof(l,m,n) +
- + zMat%z_c(k+addnoco,n)*bvac
-c + conjg(zMat%z_c(k,n))*bvac
+ + zMat%data_c(k+addnoco,n)*bvac
+c + conjg(zMat%data_c(k,n))*bvac
enddo
END IF
enddo ! -mb:mb
diff --git a/wannier/wann_mmk0_vac.F b/wannier/wann_mmk0_vac.F
index eb1933d5d0690f554bb2f6877f9c37ef88d0e637..84c624ba58e28f6444f800c40463599d2ac33df4 100644
--- a/wannier/wann_mmk0_vac.F
+++ b/wannier/wann_mmk0_vac.F
@@ -30,7 +30,7 @@ c***************************************************************
implicit none
- TYPE(t_zmat), INTENT(IN) :: zMat
+ TYPE(t_mat), INTENT(IN) :: zMat
c .. scalar Arguments..
logical, intent (in) :: l_noco
@@ -172,13 +172,13 @@ c-----> construct a and b coefficients
c-----> loop over basis functions
IF(zMat%l_real) THEN
do n = 1,nslibd
- ac(l,n) = ac(l,n) + zMat%z_r(k+addnoco,n)*av
- bc(l,n) = bc(l,n) + zMat%z_r(k+addnoco,n)*bv
+ ac(l,n) = ac(l,n) + zMat%data_r(k+addnoco,n)*av
+ bc(l,n) = bc(l,n) + zMat%data_r(k+addnoco,n)*bv
enddo
ELSE
do n = 1,nslibd
- ac(l,n) = ac(l,n) + zMat%z_c(k+addnoco,n)*av
- bc(l,n) = bc(l,n) + zMat%z_c(k+addnoco,n)*bv
+ ac(l,n) = ac(l,n) + zMat%data_c(k+addnoco,n)*av
+ bc(l,n) = bc(l,n) + zMat%data_c(k+addnoco,n)*bv
enddo
END IF
enddo
diff --git a/wannier/wann_mmkb_int.F b/wannier/wann_mmkb_int.F
index a0528414603e902044658c86b9aecb45c9e964f4..e0ca0931a41f01a237f47ba4dd492ed7a34a8eec 100644
--- a/wannier/wann_mmkb_int.F
+++ b/wannier/wann_mmkb_int.F
@@ -20,7 +20,7 @@
#include "cpp_double.h"
implicit none
- TYPE(t_zmat), INTENT(IN) :: zMat, zMat_b
+ TYPE(t_mat), INTENT(IN) :: zMat, zMat_b
integer, intent(in) :: addnoco,addnoco2
integer, intent(in) :: nvd,n3d,k1(nvd),k2(nvd),k3(nvd)
@@ -74,25 +74,25 @@ c--> determine index and phase factor
enddo
IF(zMat%l_real) THEN
call CPP_BLAS_sgemm('T','N',nv,nslibd_b,nv_b,real(1.0),
- & stepf_r,nv_b,zMat_b%z_r(1+addnoco2,1),nbasfcn,
-c & stepf_r,nv_b,zMat_b%z_r,nbasfcn,
+ & stepf_r,nv_b,zMat_b%data_r(1+addnoco2,1),nbasfcn,
+c & stepf_r,nv_b,zMat_b%data_r,nbasfcn,
& real(0.0),phasusbmat_r,nv)
call CPP_BLAS_sgemm('T','N',nslibd,nslibd_b,nv,real(1.0),
- & zMat%z_r(1+addnoco,1),nbasfcn,phasusbmat_r,nv,
-c & zMat%z_r,nbasfcn,phasusbmat_r,nv,
+ & zMat%data_r(1+addnoco,1),nbasfcn,phasusbmat_r,nv,
+c & zMat%data_r,nbasfcn,phasusbmat_r,nv,
& real(0.0),mmnk_tmp,nbnd)
mmnk(1:nslibd,1:nslibd_b)=mmnk(1:nslibd,1:nslibd_b)+
& mmnk_tmp(1:nslibd,1:nslibd_b)*interchi
ELSE
call CPP_BLAS_cgemm('T','N',nv,nslibd_b,nv_b,cmplx(1.0),
- & stepf_c,nv_b,zMat_b%z_c(1+addnoco2,1),
-c & stepf_c,nv_b,zMat_b%z_c,
+ & stepf_c,nv_b,zMat_b%data_c(1+addnoco2,1),
+c & stepf_c,nv_b,zMat_b%data_c,
& nbasfcn,cmplx(0.0),
& phasusbmat_c,nv)
phasusbmat_c=conjg(phasusbmat_c)
call CPP_BLAS_cgemm('T','N',nslibd,nslibd_b,nv,interchi,
- & zMat%z_c(1+addnoco,1),nbasfcn,phasusbmat_c,nv,
-c & zMat%z_c,nbasfcn,phasusbmat_c,nv,
+ & zMat%data_c(1+addnoco,1),nbasfcn,phasusbmat_c,nv,
+c & zMat%data_c,nbasfcn,phasusbmat_c,nv,
& cmplx(1.0),mmnk,nbnd)
END IF
diff --git a/wannier/wann_mmkb_od_vac.F b/wannier/wann_mmkb_od_vac.F
index 1fecd51399aa534a73f1b9becf7062e7e6f981a0..321e2680df6ea495efab046a8cabe32294b2f3c7 100644
--- a/wannier/wann_mmkb_od_vac.F
+++ b/wannier/wann_mmkb_od_vac.F
@@ -38,7 +38,7 @@ c***************************************************************
TYPE(t_vacuum),INTENT(IN) :: vacuum
TYPE(t_stars),INTENT(IN) :: stars
TYPE(t_cell),INTENT(IN) :: cell
- TYPE(t_zmat), INTENT(IN) :: zMat, zMat_b
+ TYPE(t_mat), INTENT(IN) :: zMat, zMat_b
c .. scalar Arguments..
logical, intent (in) :: l_noco
@@ -203,20 +203,20 @@ c...for the k-point
IF (zMat%l_real) THEN
do n = 1,nslibd
acof(l,m,n) = acof(l,m,n) +
- + zMat%z_r(k+addnoco,n)*avac
-c + conjg(zMat%z_r(k,n))*avac
+ + zMat%data_r(k+addnoco,n)*avac
+c + conjg(zMat%data_r(k,n))*avac
bcof(l,m,n) = bcof(l,m,n) +
- + zMat%z_r(k+addnoco,n)*bvac
-c + conjg(zMat%z_r(k,n))*bvac
+ + zMat%data_r(k+addnoco,n)*bvac
+c + conjg(zMat%data_r(k,n))*bvac
enddo
ELSE
do n = 1,nslibd
acof(l,m,n) = acof(l,m,n) +
- + zMat%z_c(k+addnoco,n)*avac
-c + conjg(zMat%z_c(k,n))*avac
+ + zMat%data_c(k+addnoco,n)*avac
+c + conjg(zMat%data_c(k,n))*avac
bcof(l,m,n) = bcof(l,m,n) +
- + zMat%z_c(k+addnoco,n)*bvac
-c + conjg(zMat%z_c(k,n))*bvac
+ + zMat%data_c(k+addnoco,n)*bvac
+c + conjg(zMat%data_c(k,n))*bvac
enddo
END IF
enddo ! -mb:mb
@@ -258,20 +258,20 @@ c...for the b-point
IF (zMat_b%l_real) THEN
do n = 1,nslibd_b
acof_b(l,m,n) = acof_b(l,m,n) +
- + zMat_b%z_r(k+addnoco2,n)*avac
-c + conjg(zMat_b%z_r(k,n))*avac
+ + zMat_b%data_r(k+addnoco2,n)*avac
+c + conjg(zMat_b%data_r(k,n))*avac
bcof_b(l,m,n) = bcof_b(l,m,n) +
- + zMat_b%z_r(k+addnoco2,n)*bvac
-c + conjg(zMat_b%z_r(k,n))*bvac
+ + zMat_b%data_r(k+addnoco2,n)*bvac
+c + conjg(zMat_b%data_r(k,n))*bvac
enddo
ELSE
do n = 1,nslibd_b
acof_b(l,m,n) = acof_b(l,m,n) +
- + zMat_b%z_c(k+addnoco2,n)*avac
-c + conjg(zMat_b%z_c(k,n))*avac
+ + zMat_b%data_c(k+addnoco2,n)*avac
+c + conjg(zMat_b%data_c(k,n))*avac
bcof_b(l,m,n) = bcof_b(l,m,n) +
- + zMat_b%z_c(k+addnoco2,n)*bvac
-c + conjg(zMat_b%z_c(k,n))*bvac
+ + zMat_b%data_c(k+addnoco2,n)*bvac
+c + conjg(zMat_b%data_c(k,n))*bvac
enddo
END IF
enddo ! -mb:mb
diff --git a/wannier/wann_mmkb_vac.F b/wannier/wann_mmkb_vac.F
index fca98759d1ea0599d525321cce06b3d6b1ae0811..997d02165cde2e9697a63f549b66b42a9ff01da5 100644
--- a/wannier/wann_mmkb_vac.F
+++ b/wannier/wann_mmkb_vac.F
@@ -32,7 +32,7 @@ c***************************************************************
implicit none
- TYPE(t_zmat), INTENT(IN) :: zMat, zMat_b
+ TYPE(t_mat), INTENT(IN) :: zMat, zMat_b
c .. scalar Arguments..
logical, intent (in) :: l_noco
@@ -228,13 +228,13 @@ c-----> construct a and b coefficients for the k-point
c-----> loop over basis functions
IF(zMat%l_real) THEN
do n = 1,nslibd
- ac(l,n) = ac(l,n) + zMat%z_r(k+addnoco,n)*av
- bc(l,n) = bc(l,n) + zMat%z_r(k+addnoco,n)*bv
+ ac(l,n) = ac(l,n) + zMat%data_r(k+addnoco,n)*av
+ bc(l,n) = bc(l,n) + zMat%data_r(k+addnoco,n)*bv
enddo
ELSE
do n = 1,nslibd
- ac(l,n) = ac(l,n) + zMat%z_c(k+addnoco,n)*av
- bc(l,n) = bc(l,n) + zMat%z_c(k+addnoco,n)*bv
+ ac(l,n) = ac(l,n) + zMat%data_c(k+addnoco,n)*av
+ bc(l,n) = bc(l,n) + zMat%data_c(k+addnoco,n)*bv
enddo
END IF
enddo
@@ -272,13 +272,13 @@ c-----> construct a and b coefficients for the k+b point
c-----> loop over basis functions
IF(zMat_b%l_real) THEN
do n = 1,nslibd_b
- ac_b(l,n) = ac_b(l,n) + zMat_b%z_r(k+addnoco,n)*av
- bc_b(l,n) = bc_b(l,n) + zMat_b%z_r(k+addnoco,n)*bv
+ ac_b(l,n) = ac_b(l,n) + zMat_b%data_r(k+addnoco,n)*av
+ bc_b(l,n) = bc_b(l,n) + zMat_b%data_r(k+addnoco,n)*bv
enddo
ELSE
do n = 1,nslibd_b
- ac_b(l,n) = ac_b(l,n) + zMat_b%z_c(k+addnoco,n)*av
- bc_b(l,n) = bc_b(l,n) + zMat_b%z_c(k+addnoco,n)*bv
+ ac_b(l,n) = ac_b(l,n) + zMat_b%data_c(k+addnoco,n)*av
+ bc_b(l,n) = bc_b(l,n) + zMat_b%data_c(k+addnoco,n)*bv
enddo
END IF
enddo
diff --git a/wannier/wann_plot.F b/wannier/wann_plot.F
index debb43e485c318ee759ecf4d14f8275e62c9dd4c..1e508d610319492d0a8a18ea154f60c6269ddd5b 100644
--- a/wannier/wann_plot.F
+++ b/wannier/wann_plot.F
@@ -66,7 +66,7 @@
TYPE(t_stars),INTENT(IN) :: stars
TYPE(t_cell),INTENT(IN) :: cell
TYPE(t_atoms),INTENT(IN) :: atoms
- TYPE(t_zMat),INTENT(IN) :: zMat
+ TYPE(t_mat),INTENT(IN) :: zMat
! .. Scalar Arguments ..
INTEGER, INTENT (IN) :: n3d,nmzxyd,n2d,ntypsd,ikpt,jspin,nv2d
diff --git a/wannier/wann_plot_um_dat.F b/wannier/wann_plot_um_dat.F
index 79e51a8930c7eb11da72807519b9be90ee39817e..46f40e9397f3075e263ceb0acfd69ea5833cc665 100644
--- a/wannier/wann_plot_um_dat.F
+++ b/wannier/wann_plot_um_dat.F
@@ -222,7 +222,7 @@ c real dotirp
integer :: ngopr1(natd)
TYPE(t_usdus) :: usdus
- TYPE(t_zmat) :: zzMat, zMat
+ TYPE(t_mat) :: zzMat, zMat
um_format=.false.
l_byindex=.false.
@@ -526,12 +526,12 @@ c******************************************************************
allocate (we(neigd),eigg(neigd))
zzMat%l_real = l_real
- zzMat%nbasfcn = nbasfcn
- zzMat%nbands = neigd
+ zzMat%matsize1 = nbasfcn
+ zzMat%matsize2 = neigd
IF(l_real) THEN
- ALLOCATE (zzMat%z_r(zzMat%nbasfcn,zzMat%nbands))
+ ALLOCATE (zzMat%data_r(zzMat%matsize1,zzMat%matsize2))
ELSE
- ALLOCATE (zzMat%z_c(zzMat%nbasfcn,zzMat%nbands))
+ ALLOCATE (zzMat%data_c(zzMat%matsize1,zzMat%matsize2))
END IF
CALL judft_error("TODO:adjust in wann_plot_um_dat")
! call wann_read_eig(eig_id, lmaxd,ntypd,nlod,neigd,nvd,wannierspin,
@@ -539,14 +539,14 @@ c******************************************************************
! < nmat,nv, k1,k2,k3,bkpt,wk,nbands,eigg,zzMat, .false.,1)
zMat%l_real = zzMat%l_real
- zMat%nbasfcn = zzMat%nbasfcn
- zMat%nbands = zzMat%nbands
+ zMat%matsize1 = zzMat%matsize1
+ zMat%matsize2 = zzMat%matsize2
IF (zzMat%l_real) THEN
- ALLOCATE (zMat%z_r(zMat%nbasfcn,zMat%nbands))
- zMat%z_r = 0.0
+ ALLOCATE (zMat%data_r(zMat%matsize1,zMat%matsize2))
+ zMat%data_r = 0.0
ELSE
- ALLOCATE (zMat%z_c(zMat%nbasfcn,zMat%nbands))
- zMat%z_c = CMPLX(0.0,0.0)
+ ALLOCATE (zMat%data_c(zMat%matsize1,zMat%matsize2))
+ zMat%data_c = CMPLX(0.0,0.0)
END IF
@@ -568,11 +568,11 @@ c...we work only within the energy window
we(nslibd) = we(i)
IF(zzMat%l_real) THEN
do j = 1,nv(jspin) + nlotot
- zMat%z_r(j,nslibd) = zzMat%z_r(j,i)
+ zMat%data_r(j,nslibd) = zzMat%data_r(j,i)
end do
ELSE
do j = 1,nv(jspin) + nlotot
- zMat%z_c(j,nslibd) = zzMat%z_c(j,i)
+ zMat%data_c(j,nslibd) = zzMat%data_c(j,i)
end do
END IF
endif
diff --git a/wannier/wann_real.F b/wannier/wann_real.F
index 4032805e1c26f72ef99340163fa9f2f927842ed5..97e3ec7bbd12d6cca9295f34d7360e3f8ef28071 100644
--- a/wannier/wann_real.F
+++ b/wannier/wann_real.F
@@ -27,7 +27,7 @@ c ********************************************************
USE m_constants
IMPLICIT NONE
- TYPE(t_zMat),INTENT(IN) :: zMat
+ TYPE(t_mat),INTENT(IN) :: zMat
C .. Scalar Arguments ..
INTEGER, INTENT (IN) :: n3d,nmzxyd,n2d,ntypsd,llod,nlod,iband
@@ -107,7 +107,7 @@ c write (6,*) 'nv,nvd=',nv,nvd
c write (6,*) 'k1,k2,k3=',k1(k),k2(k),k3(k)
c write (6,*) 'z(k,iband)=', z(k,iband)
arg = tpi * ((k1(k))*rcc(1)+(k2(k))*rcc(2)+(k3(k))*rcc(3))
- xdnout = xdnout + zMat%z_r(k+addnoco,iband)*
+ xdnout = xdnout + zMat%data_r(k+addnoco,iband)*
+ cmplx(cos(arg),sin(arg))*const
IF (((abs(p(1)-2.2).le.0.0001).and.(abs(p(2)).le.0.0001))
& .or.((abs(p(2)-2.2).le.0.0001).and.(abs(p(1)).le.0.0001)))then
@@ -122,7 +122,7 @@ c write (6,*) 'val=',z(k,iband)*cmplx(cos(arg),sin(arg))
c write (6,*) 'k1,k2,k3=',k1(k),k2(k),k3(k)
c write (6,*) 'z(k,iband)=', z(k,iband)
arg = tpi * ((k1(k))*rcc(1)+(k2(k))*rcc(2)+(k3(k))*rcc(3))
- xdnout = xdnout + zMat%z_c(k+addnoco,iband)*
+ xdnout = xdnout + zMat%data_c(k+addnoco,iband)*
+ cmplx(cos(arg),sin(arg))*const
IF (((abs(p(1)-2.2).le.0.0001).and.(abs(p(2)).le.0.0001))
& .or.((abs(p(2)-2.2).le.0.0001).and.(abs(p(1)).le.0.0001)))then
diff --git a/wannier/wann_rw_eig.F b/wannier/wann_rw_eig.F
index 4eeacaafeeff98a8d2503d2b559f2c6dede8cf1d..5aeaadca17c6f9af73be8d5b41989d23bbe58b24 100644
--- a/wannier/wann_rw_eig.F
+++ b/wannier/wann_rw_eig.F
@@ -69,15 +69,15 @@ c****************************************************************
! END QPOINTS
real,parameter :: hartree=27.21138505
- TYPE(t_zmat) :: zMat !z(nbasfcn,noccbd) !can be real/complex
+ TYPE(t_mat) :: zMat !z(nbasfcn,noccbd) !can be real/complex
zMat%l_real = l_real
- zMat%nbasfcn = nbasfcn
- zMat%nbands = neigd
+ zMat%matsize1 = nbasfcn
+ zMat%matsize2 = neigd
IF(l_real) THEN
- ALLOCATE (zMat%z_r(zMat%nbasfcn,zMat%nbands))
+ ALLOCATE (zMat%data_r(zMat%matsize1,zMat%matsize2))
ELSE
- ALLOCATE (zMat%z_c(zMat%nbasfcn,zMat%nbands))
+ ALLOCATE (zMat%data_c(zMat%matsize1,zMat%matsize2))
END IF
! WRITE(*,*)'min',band_min,'max',band_max,'num',numbands
@@ -233,7 +233,7 @@ c*****************************************************************
REAL, INTENT (OUT) :: ello(nlod,ntypd,jspd),evdu(2,jspd)
REAL, INTENT (OUT) :: epar(0:lmaxd,ntypd,jspd)
- TYPE(t_zMat), INTENT (INOUT) :: zMat !z(nbasfcn,noccbd) !can be real/complex
+ TYPE(t_mat), INTENT (INOUT) :: zMat !z(nbasfcn,noccbd) !can be real/complex
integer :: n_start,n_end
diff --git a/wannier/wann_updown.F b/wannier/wann_updown.F
index 307d725a470761f007e590f94f7c5fc80e8c9edb..693daee1125412833fa9e39f89032dc6956017df 100644
--- a/wannier/wann_updown.F
+++ b/wannier/wann_updown.F
@@ -259,7 +259,7 @@ c..wf-hamiltonian in real space (hopping in the same unit cell)
integer :: spinloop1,spinloop2,ilop
TYPE(t_usdus) :: usdus
- TYPE(t_zmat) :: zMat(2),zzMat(2)
+ TYPE(t_mat) :: zMat(2),zzMat(2)
TYPE(t_lapw) :: lapw
IF(l_ss) CALL juDFT_error("spin-spiral not yet in this version"
@@ -712,14 +712,14 @@ c****************************************************************
n_end=neigd
zzMat(jspin)%l_real = l_real
- zzMat(jspin)%nbasfcn = nbasfcn
- zzMat(jspin)%nbands = neigd
+ zzMat(jspin)%matsize1 = nbasfcn
+ zzMat(jspin)%matsize2 = neigd
IF(l_real) THEN
- ALLOCATE (zzMat(jspin)%z_r(zzMat(jspin)%nbasfcn,
- + zzMat(jspin)%nbands))
+ ALLOCATE (zzMat(jspin)%data_r(zzMat(jspin)%matsize1,
+ + zzMat(jspin)%matsize2))
ELSE
- ALLOCATE (zzMat(jspin)%z_c(zzMat(jspin)%nbasfcn,
- + zzMat(jspin)%nbands))
+ ALLOCATE (zzMat(jspin)%data_c(zzMat(jspin)%matsize1,
+ + zzMat(jspin)%matsize2))
END IF
! CALL cdn_read(
@@ -741,18 +741,18 @@ c...we work only within the energy window
DO jspin = 1, wannierspin
zMat(jspin)%l_real = zzMat(jspin)%l_real
- zMat(jspin)%nbasfcn = zzMat(jspin)%nbasfcn
- zMat(jspin)%nbands = zzMat(jspin)%nbands
+ zMat(jspin)%matsize1 = zzMat(jspin)%matsize1
+ zMat(jspin)%matsize2 = zzMat(jspin)%matsize2
IF (zzMat(jspin)%l_real) THEN
- IF(.not.allocated(zmat(jspin)%z_r))
- + ALLOCATE (zMat(jspin)%z_r(zMat(jspin)%nbasfcn,
- + zMat(jspin)%nbands))
- zMat(jspin)%z_r = 0.0
+ IF(.not.allocated(zmat(jspin)%data_r))
+ + ALLOCATE (zMat(jspin)%data_r(zMat(jspin)%matsize1,
+ + zMat(jspin)%matsize2))
+ zMat(jspin)%data_r = 0.0
ELSE
- IF(.not.allocated(zMat(jspin)%z_c))
- + ALLOCATE (zMat(jspin)%z_c(zMat(jspin)%nbasfcn,
- + zMat(jspin)%nbands))
- zMat(jspin)%z_c = CMPLX(0.0,0.0)
+ IF(.not.allocated(zMat(jspin)%data_c))
+ + ALLOCATE (zMat(jspin)%data_c(zMat(jspin)%matsize1,
+ + zMat(jspin)%matsize2))
+ zMat(jspin)%data_c = CMPLX(0.0,0.0)
END IF
END DO
@@ -781,11 +781,11 @@ c...we work only within the energy window
endif
IF (zzMat(jspin)%l_real) THEN
do j = 1,funbas
- zMat(jspin)%z_r(j,nslibd) = zzMat(jspin)%z_r(j,i)
+ zMat(jspin)%data_r(j,nslibd) = zzMat(jspin)%data_r(j,i)
enddo
ELSE
do j = 1,funbas
- zMat(jspin)%z_c(j,nslibd) = zzMat(jspin)%z_c(j,i)
+ zMat(jspin)%data_c(j,nslibd) = zzMat(jspin)%data_c(j,i)
enddo
END IF
endif
@@ -956,11 +956,11 @@ c--> determine index and phase factor
do n = 1,nslibd
do dir=1,3
IF (zMat%l_real) THEN
- zzConjgTemp = cmplx(zMat(1)%z_r(i+addnoco,m) *
- + zMat(2)%z_r(j+addnoco,n), 0.0)
+ zzConjgTemp = cmplx(zMat(1)%data_r(i+addnoco,m) *
+ + zMat(2)%data_r(j+addnoco,n), 0.0)
ELSE
- zzConjgTemp = zMat(1)%z_c(i+addnoco,m) *
- + CONJG(zMat(2)%z_c(j+addnoco,n))
+ zzConjgTemp = zMat(1)%data_c(i+addnoco,m) *
+ + CONJG(zMat(2)%data_c(j+addnoco,n))
END IF
value=phasust*zzConjgTemp
nablamat(dir,m,n,ikpt) = nablamat(dir,m,n,ikpt) -
diff --git a/wannier/wannier.F b/wannier/wannier.F
index bffec7bc4284513b4661ea6399bf7dfaec854a96..b2677e9a1ff63c4b9f43bef8a6a3b8a22f59e81a 100644
--- a/wannier/wannier.F
+++ b/wannier/wannier.F
@@ -306,7 +306,7 @@ c---->gwf
logical :: l_bqpts,l_gwf,l_nochi
TYPE(t_usdus) :: usdus
- TYPE(t_zmat) :: zMat, zzMat, zMat_b, zMat_qb
+ TYPE(t_mat) :: zMat, zzMat, zMat_b, zMat_qb
TYPE(t_lapw) :: lapw, lapw_b, lapw_qb
TYPE(t_wann) :: wannTemp
@@ -1217,40 +1217,40 @@ c****************************************************************
!if(l_p0) write(*,*)'ujugaunt=',tt2-tt3
zzMat%l_real = l_real
- zzMat%nbasfcn = DIMENSION%nbasfcn
- zzMat%nbands = DIMENSION%neigd
+ zzMat%matsize1 = DIMENSION%nbasfcn
+ zzMat%matsize2 = DIMENSION%neigd
IF(l_real) THEN
- IF(.not.ALLOCATED(zzMat%z_r))
- > ALLOCATE (zzMat%z_r(zzMat%nbasfcn,zzMat%nbands))
+ IF(.not.ALLOCATED(zzMat%data_r))
+ > ALLOCATE (zzMat%data_r(zzMat%matsize1,zzMat%matsize2))
ELSE
- IF(.not.ALLOCATED(zzMat%z_c))
- > ALLOCATE (zzMat%z_c(zzMat%nbasfcn,zzMat%nbands))
+ IF(.not.ALLOCATED(zzMat%data_c))
+ > ALLOCATE (zzMat%data_c(zzMat%matsize1,zzMat%matsize2))
END IF
zMat%l_real = zzMat%l_real
- zMat%nbasfcn = zzMat%nbasfcn
- zMat%nbands = zzMat%nbands
+ zMat%matsize1 = zzMat%matsize1
+ zMat%matsize2 = zzMat%matsize2
IF (zzMat%l_real) THEN
- IF(.not.ALLOCATED(zMat%z_r))
- > ALLOCATE (zMat%z_r(zMat%nbasfcn,zMat%nbands))
- zMat%z_r = 0.0
+ IF(.not.ALLOCATED(zMat%data_r))
+ > ALLOCATE (zMat%data_r(zMat%matsize1,zMat%matsize2))
+ zMat%data_r = 0.0
ELSE
- IF(.not.ALLOCATED(zMat%z_c))
- > ALLOCATE (zMat%z_c(zMat%nbasfcn,zMat%nbands))
- zMat%z_c = CMPLX(0.0,0.0)
+ IF(.not.ALLOCATED(zMat%data_c))
+ > ALLOCATE (zMat%data_c(zMat%matsize1,zMat%matsize2))
+ zMat%data_c = CMPLX(0.0,0.0)
END IF
zMat_b%l_real = zzMat%l_real
- zMat_b%nbasfcn = zzMat%nbasfcn
- zMat_b%nbands = zzMat%nbands
+ zMat_b%matsize1 = zzMat%matsize1
+ zMat_b%matsize2 = zzMat%matsize2
IF (zzMat%l_real) THEN
- IF(.not.ALLOCATED(zMat_b%z_r))
- > ALLOCATE (zMat_b%z_r(zMat_b%nbasfcn,zMat_b%nbands))
- zMat_b%z_r = 0.0
+ IF(.not.ALLOCATED(zMat_b%data_r))
+ > ALLOCATE (zMat_b%data_r(zMat_b%matsize1,zMat_b%matsize2))
+ zMat_b%data_r = 0.0
ELSE
- IF(.not.ALLOCATED(zMat_b%z_c))
- > ALLOCATE (zMat_b%z_c(zMat_b%nbasfcn,zMat_b%nbands))
- zMat_b%z_c = CMPLX(0.0,0.0)
+ IF(.not.ALLOCATED(zMat_b%data_c))
+ > ALLOCATE (zMat_b%data_c(zMat_b%matsize1,zMat_b%matsize2))
+ zMat_b%data_c = CMPLX(0.0,0.0)
END IF
i_rec = 0 ; n_rank = 0
@@ -1318,11 +1318,11 @@ c...we work only within the energy window
endif
IF(zzMat%l_real) THEN
do j = 1, funbas
- zMat%z_r(j,nslibd) = zzMat%z_r(j,i)
+ zMat%data_r(j,nslibd) = zzMat%data_r(j,i)
end do
ELSE
do j = 1, funbas
- zMat%z_c(j,nslibd) = zzMat%z_c(j,i)
+ zMat%data_c(j,nslibd) = zzMat%data_c(j,i)
end do
END IF
endif
@@ -1744,11 +1744,11 @@ c print*,"something to do"
endif
IF (zzMat%l_real) THEN
do j = 1,funbas
- zMat_b%z_r(j,nslibd_b) = zzMat%z_r(j,i)
+ zMat_b%data_r(j,nslibd_b) = zzMat%data_r(j,i)
enddo
ELSE
do j = 1,funbas
- zMat_b%z_c(j,nslibd_b) = zzMat%z_c(j,i)
+ zMat_b%data_c(j,nslibd_b) = zzMat%data_c(j,i)
enddo
END IF
endif
@@ -2003,14 +2003,14 @@ c*******************************************c
> calledby="wannier")
zMat_qb%l_real = zzMat%l_real
- zMat_qb%nbasfcn = zzMat%nbasfcn
- zMat_qb%nbands = zzMat%nbands
+ zMat_qb%matsize1 = zzMat%matsize1
+ zMat_qb%matsize2 = zzMat%matsize2
IF (zzMat%l_real) THEN
- ALLOCATE (zMat_qb%z_r(zMat%nbasfcn,zMat%nbands))
- zMat_qb%z_r = 0.0
+ ALLOCATE (zMat_qb%data_r(zMat%matsize1,zMat%matsize2))
+ zMat_qb%data_r = 0.0
ELSE
- ALLOCATE (zMat_qb%z_c(zMat%nbasfcn,zMat%nbands))
- zMat_qb%z_c = CMPLX(0.0,0.0)
+ ALLOCATE (zMat_qb%data_c(zMat%matsize1,zMat%matsize2))
+ zMat_qb%data_c = CMPLX(0.0,0.0)
END IF
eig_qb(:) = 0.
@@ -2033,11 +2033,11 @@ c*******************************************c
endif
IF (zzMat%l_real) THEN
do j = 1,funbas
- zMat_qb%z_r(j,nslibd_qb) = zzMat%z_r(j,i)
+ zMat_qb%data_r(j,nslibd_qb) = zzMat%data_r(j,i)
enddo
ELSE
do j = 1,funbas
- zMat_qb%z_c(j,nslibd_qb) = zzMat%z_c(j,i)
+ zMat_qb%data_c(j,nslibd_qb) = zzMat%data_c(j,i)
enddo
END IF
endif
@@ -2046,10 +2046,10 @@ c*******************************************c
! check that eigenvectors and -values are identical if q=q+b
if(iqpt.eq.qptibz_b .and. jspin.eq.jspin_b) then
IF(zMat%l_real) THEN
- if(any(zMat%z_r.ne.zMat_qb%z_r))
+ if(any(zMat%data_r.ne.zMat_qb%data_r))
+ write(*,*)'z.ne.z_qb',iqpt,ikpt
ELSE
- if(any(zMat%z_c.ne.zMat_qb%z_c))
+ if(any(zMat%data_c.ne.zMat_qb%data_c))
+ write(*,*)'z.ne.z_qb',iqpt,ikpt
END IF
if(any(eig.ne.eig_qb)) write(*,*)'eig.ne.eiq_qb',iqpt,ikpt
diff --git a/wannier/wannier_to_lapw.F b/wannier/wannier_to_lapw.F
index 92b0d09374ad4838816e1f3a84dfb2331f5add5b..d630077f099b94c9d268e4e27dba3a2d74131cbb 100644
--- a/wannier/wannier_to_lapw.F
+++ b/wannier/wannier_to_lapw.F
@@ -202,7 +202,7 @@ cccccccccccccccccc local variables cccccccccccccccccccc
complex,allocatable::wannz(:,:),wannz2(:,:)
real denom
- TYPE(t_zmat) :: zzMat, zMat
+ TYPE(t_mat) :: zzMat, zMat
TYPE(t_usdus) :: usdus
ci=cmplx(0.,1.)
@@ -450,12 +450,12 @@ c******************************************************************
allocate (we(neigd),eigg(neigd))
zzMat%l_real = l_real
- zzMat%nbasfcn = nbasfcn
- zzMat%nbands = neigd
+ zzMat%matsize1 = nbasfcn
+ zzMat%matsize2 = neigd
IF(l_real) THEN
- ALLOCATE (zzMat%z_r(zzMat%nbasfcn,zzMat%nbands))
+ ALLOCATE (zzMat%data_r(zzMat%matsize1,zzMat%matsize2))
ELSE
- ALLOCATE (zzMat%z_c(zzMat%nbasfcn,zzMat%nbands))
+ ALLOCATE (zzMat%data_c(zzMat%matsize1,zzMat%matsize2))
END IF
call wann_read_eig(
@@ -469,14 +469,14 @@ c******************************************************************
zMat%l_real = zzMat%l_real
- zMat%nbasfcn = zzMat%nbasfcn
- zMat%nbands = zzMat%nbands
+ zMat%matsize1 = zzMat%matsize1
+ zMat%matsize2 = zzMat%matsize2
IF (zzMat%l_real) THEN
- ALLOCATE (zMat%z_r(zMat%nbasfcn,zMat%nbands))
- zMat%z_r = 0.0
+ ALLOCATE (zMat%data_r(zMat%matsize1,zMat%matsize2))
+ zMat%data_r = 0.0
ELSE
- ALLOCATE (zMat%z_c(zMat%nbasfcn,zMat%nbands))
- zMat%z_c = CMPLX(0.0,0.0)
+ ALLOCATE (zMat%data_c(zMat%matsize1,zMat%matsize2))
+ zMat%data_c = CMPLX(0.0,0.0)
END IF
nslibd = 0
@@ -497,11 +497,11 @@ c...we work only within the energy window
we(nslibd) = we(i)
IF(zzMat%l_real) THEN
do j = 1,nv(jspin) + nlotot
- zMat%z_r(j,nslibd) = zzMat%z_r(j,i)
+ zMat%data_r(j,nslibd) = zzMat%data_r(j,i)
end do
ELSE
do j = 1,nv(jspin) + nlotot
- zMat%z_c(j,nslibd) = zzMat%z_c(j,i)
+ zMat%data_c(j,nslibd) = zzMat%data_c(j,i)
end do
END IF
endif
@@ -591,12 +591,12 @@ c***************************************************************
do m=1,num_wann
IF(zMat%l_real) THEN
do j=1, nv(jspin)
- wannz(j,m)=wannz(j,m)+zMat%z_r(j,n)*
+ wannz(j,m)=wannz(j,m)+zMat%data_r(j,n)*
+ u_matrix(n,m,ikpt)/sqrt(omtil)
enddo
ELSE
do j=1, nv(jspin)
- wannz(j,m)=wannz(j,m)+zMat%z_c(j,n)*
+ wannz(j,m)=wannz(j,m)+zMat%data_c(j,n)*
+ u_matrix(n,m,ikpt)/sqrt(omtil)
enddo
END IF