Commit 89eed34b by Alexander Neukirchen

### Various changes. Sourcefree sort of works now.

parent 40c0881e
 ... ... @@ -18,7 +18,7 @@ CONTAINS USE m_constants USE m_intgr, ONLY : intgr3 USE m_sphcoord USE m_polangle USE m_rotdenmat USE m_types IMPLICIT NONE ... ... @@ -59,7 +59,7 @@ CONTAINS absmag=SQRT(mx*mx+my*my+mz*mz) WRITE (6,8025) mx,my,mz,absmag !---> determine the polar angles of the moment vector in the local frame CALL sphcoord(mx,my,mz,betah,alphh) CALL pol_angle(mx,my,mz,betah,alphh) WRITE (6,8026) betah,alphh 8025 FORMAT(2x,'--> local frame: ','mx=',f9.5,' my=',f9.5,' mz=',f9.5,' |m|=',f9.5) 8026 FORMAT(2x,'-->',10x,' delta beta=',f9.5,& ... ... @@ -76,7 +76,7 @@ CONTAINS mx = 2*REAL(rho21) my = 2*AIMAG(rho21) mz = rho11 - rho22 CALL sphcoord(mx,my,mz,betah,alphh) CALL pol_angle(mx,my,mz,betah,alphh) WRITE (6,8027) noco%beta(itype),noco%alph(itype)-alphdiff WRITE (6,8028) betah,alphh-alphdiff 8027 FORMAT(2x,'-->',10x,' input noco%beta=',f9.5, ' input noco%alpha=',f9.5) ... ... @@ -103,7 +103,7 @@ CONTAINS mz_mix = (-1.0) * mz_mix ENDIF ! calculate angles alpha and beta in global frame CALL sphcoord(mx_mix,my_mix,mz_mix,betah,alphh) CALL pol_angle(mx_mix,my_mix,mz_mix,betah,alphh) WRITE (6,8029) betah,alphh-alphdiff 8029 FORMAT(2x,'-->',10x,' new noco%beta =',f9.5, ' new noco%alpha =',f9.5) noco%alph(itype) = alphh ... ...
 ... ... @@ -522,12 +522,21 @@ CONTAINS !CALL builddivtest(stars,atoms,sphhar,vacuum,sym,cell,1,testDen) !CALL makeVectorField(stars,atoms,sphhar,vacuum,input,noco,inDen,1.0,testDen) !CALL makeVectorField(stars,atoms,sphhar,vacuum,input,noco,vtot,2.0,testDen) CALL makeVectorField(stars,atoms,sphhar,vacuum,input,noco,vtot,2.0,testDen) !testDen(3)%mt(:,1,:,1)=testDen(3)%mt(:,0,:,1)*atoms%rmsh testDen(3)%mt(:,1:,:,:)=0.0 !testDen(3)%mt(:,2:,:,:)=0.0 !testDen(3)%mt(:,0,:,:)=0.0 testDen(2)%mt(:,:,:,:)=0.0 testDen(1)%mt(:,:,:,:)=0.0 !testDen(3)%mt(:,0,:,1)*atoms%rmsh !testDen(3)%mt(:,0,:,1)=0.0 !CALL checkplotinp() !CALL savxsf(stars, atoms, sphhar, vacuum, input, oneD, sym, cell, noco, .FALSE., .FALSE., 'testDen ', testDen(1), testDen(1), testDen(2), testDen(3)) !CALL savxsf(stars, atoms, sphhar, vacuum, input, oneD, sym, cell, noco, .FALSE., .FALSE., 'testDeny ', testDen(2)) !CALL savxsf(stars, atoms, sphhar, vacuum, input, oneD, sym, cell, noco, .FALSE., .FALSE., 'testDenz ', testDen(3)) !CALL sourcefree(mpi,dimension,field,stars,atoms,sphhar,vacuum,input,oneD,sym,cell,noco,testDen) CALL sourcefree(mpi,dimension,field,stars,atoms,sphhar,vacuum,input,oneD,sym,cell,noco,testDen) !DO i=1,3 !CALL testGrad(i)%init_potden_simple(stars%ng3,atoms%jmtd,sphhar%nlhd,atoms%ntype,atoms%n_u,1,.FALSE.,.FALSE.,POTDEN_TYPE_POTTOT,vacuum%nmzd,vacuum%nmzxyd,stars%ng2) !ALLOCATE(testGrad(i)%pw_w,mold=testGrad(i)%pw) ... ... @@ -535,18 +544,18 @@ CONTAINS !CALL divpotgrad(stars,atoms,sphhar,vacuum,sym,cell,noco,testDen(3),testGrad) !CALL savxsf(stars, atoms, sphhar, vacuum, input, oneD, sym, cell, noco, .FALSE., .FALSE., 'testGrad ', testGrad(1), testGrad(1), testGrad(2), testGrad(3)) ALLOCATE (flh(atoms%jri(1),0:sphhar%nlh(atoms%ntypsy(1))),flm(atoms%jri(1),sphhar%nlh(atoms%ntypsy(1))+1),flh2(atoms%jri(1),0:sphhar%nlh(atoms%ntypsy(1)))) flh=inDen%mt(:,:,1,1) flh(:,1)=-flh(:,0) flh(:,2)=0*flh(:,0) flh(:,3)=flh(:,0) flh(:,4)=flh(:,0) flh(:,5)=2*flh(:,0) flh(:,6)=3*flh(:,0) flh(:,7)=4*flh(:,0) flh(:,8)=5*flh(:,0) CALL lh_to_lm(atoms, sphhar, 1, flh, flm) CALL lh_from_lm(atoms, sphhar, 1, flm, flh2) !ALLOCATE (flh(atoms%jri(1),0:sphhar%nlh(atoms%ntypsy(1))),flm(atoms%jri(1),sphhar%nlh(atoms%ntypsy(1))+1),flh2(atoms%jri(1),0:sphhar%nlh(atoms%ntypsy(1)))) !flh=inDen%mt(:,:,1,1) !flh(:,1)=-flh(:,0) !flh(:,2)=0*flh(:,0) !flh(:,3)=flh(:,0) !flh(:,4)=flh(:,0) !flh(:,5)=2*flh(:,0) !flh(:,6)=3*flh(:,0) !flh(:,7)=4*flh(:,0) !flh(:,8)=5*flh(:,0) !CALL lh_to_lm(atoms, sphhar, 1, flh, flm) !CALL lh_from_lm(atoms, sphhar, 1, flm, flh2) CALL add_usage_data("Iterations",iter) ... ...
 ... ... @@ -33,6 +33,7 @@ math/ExpSave.f90 math/intgr.F90 math/ylm4.F90 math/lh_tofrom_lm.f90 math/gradYlm.f90 ) if (FLEUR_USE_FFTMKL) set(fleur_F90 \${fleur_F90} math/mkl_dfti.f90) ... ...