Commit 9b9473ce by Daniel Wortmann

### Merge branch 'aixcel' of https://iffgit.fz-juelich.de/fleur/fleur into aixcel

```Conflicts:
eigen/hsmt_sph.F90```
parents bb1a6d24 3d41caec
 ... @@ -70,15 +70,15 @@ CONTAINS ... @@ -70,15 +70,15 @@ CONTAINS !\$OMP MASTER !\$OMP MASTER IF ((atoms%invsat(na).EQ.0) .OR. (atoms%invsat(na).EQ.1)) THEN IF ((atoms%invsat(na) == 0) .OR. (atoms%invsat(na) == 1)) THEN !---> if this atom is the first of two atoms related by inversion, !---> if this atom is the first of two atoms related by inversion, !---> the contributions to the overlap matrix of both atoms are added !---> the contributions to the overlap matrix of both atoms are added !---> at once. where it is made use of the fact, that the sum of !---> at once. where it is made use of the fact, that the sum of !---> these contributions is twice the real part of the contribution !---> these contributions is twice the real part of the contribution !---> of each atom. note, that in this case there are twice as many !---> of each atom. note, that in this case there are twice as many !---> (2*(2*l+1)) k-vectors (compare abccoflo and comments there). !---> (2*(2*l+1)) k-vectors (compare abccoflo and comments there). IF (atoms%invsat(na).EQ.0) invsfct = 1 IF (atoms%invsat(na) == 0) invsfct = 1 IF (atoms%invsat(na).EQ.1) invsfct = 2 IF (atoms%invsat(na) == 1) invsfct = 2 ! ! DO lo = 1,atoms%nlo(ntyp) DO lo = 1,atoms%nlo(ntyp) ... @@ -127,7 +127,7 @@ CONTAINS ... @@ -127,7 +127,7 @@ CONTAINS !+t3e !+t3e DO nkvec = 1,invsfct* (2*l+1) DO nkvec = 1,invsfct* (2*l+1) locol= lapw%nv(jintsp)+lapw%index_lo(lo,na)+nkvec !this is the column of the matrix locol= lapw%nv(jintsp)+lapw%index_lo(lo,na)+nkvec !this is the column of the matrix IF (MOD(locol-1,mpi%n_size).EQ.mpi%n_rank) THEN IF (MOD(locol-1,mpi%n_size) == mpi%n_rank) THEN locol=(locol-1)/mpi%n_size+1 !this is the column in local storage locol=(locol-1)/mpi%n_size+1 !this is the column in local storage !-t3e !-t3e IF (hmat%l_real) THEN IF (hmat%l_real) THEN ... @@ -174,7 +174,7 @@ CONTAINS ... @@ -174,7 +174,7 @@ CONTAINS !---> local orbitals at the same atom and with itself !---> local orbitals at the same atom and with itself DO nkvec = 1,invsfct* (2*l+1) DO nkvec = 1,invsfct* (2*l+1) locol = lapw%nv(jintsp)+lapw%index_lo(lo,na)+nkvec !this is the column of the matrix locol = lapw%nv(jintsp)+lapw%index_lo(lo,na)+nkvec !this is the column of the matrix IF (MOD(locol-1,mpi%n_size).EQ.mpi%n_rank) THEN IF (MOD(locol-1,mpi%n_size) == mpi%n_rank) THEN locol=(locol-1)/mpi%n_size+1 !this is the column in local storage locol=(locol-1)/mpi%n_size+1 !this is the column in local storage !-t3e !-t3e !---> calculate the hamiltonian matrix elements with other !---> calculate the hamiltonian matrix elements with other ... ...
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 ... @@ -58,15 +58,15 @@ CONTAINS ... @@ -58,15 +58,15 @@ CONTAINS CALL lapw%phase_factors(i,atoms%taual(:,na),noco%qss,cph(:,i)) CALL lapw%phase_factors(i,atoms%taual(:,na),noco%qss,cph(:,i)) ENDDO ENDDO IF ((atoms%invsat(na).EQ.0) .OR. (atoms%invsat(na).EQ.1)) THEN IF ((atoms%invsat(na) == 0) .OR. (atoms%invsat(na) == 1)) THEN !---> if this atom is the first of two atoms related by inversion, !---> if this atom is the first of two atoms related by inversion, !---> the contributions to the overlap matrix of both atoms are added !---> the contributions to the overlap matrix of both atoms are added !---> at once. where it is made use of the fact, that the sum of !---> at once. where it is made use of the fact, that the sum of !---> these contributions is twice the real part of the contribution !---> these contributions is twice the real part of the contribution !---> of each atom. note, that in this case there are twice as many !---> of each atom. note, that in this case there are twice as many !---> (2*(2*l+1)) k-vectors (compare abccoflo and comments there). !---> (2*(2*l+1)) k-vectors (compare abccoflo and comments there). IF (atoms%invsat(na).EQ.0) invsfct = 1 IF (atoms%invsat(na) == 0) invsfct = 1 IF (atoms%invsat(na).EQ.1) invsfct = 2 IF (atoms%invsat(na) == 1) invsfct = 2 con = fpi_const/SQRT(cell%omtil)* ((atoms%rmt(ntyp))**2)/2.0 con = fpi_const/SQRT(cell%omtil)* ((atoms%rmt(ntyp))**2)/2.0 ... @@ -82,7 +82,7 @@ CONTAINS ... @@ -82,7 +82,7 @@ CONTAINS DO nkvec = 1,invsfct* (2*l+1) !Each LO can have several functions DO nkvec = 1,invsfct* (2*l+1) !Each LO can have several functions !+t3e !+t3e locol = lapw%nv(jintsp)+lapw%index_lo(lo,na)+nkvec !this is the column of the matrix locol = lapw%nv(jintsp)+lapw%index_lo(lo,na)+nkvec !this is the column of the matrix IF (MOD(locol-1,mpi%n_size).EQ.mpi%n_rank) THEN IF (MOD(locol-1,mpi%n_size) == mpi%n_rank) THEN locol=(locol-1)/mpi%n_size+1 !this is the column in local storage locol=(locol-1)/mpi%n_size+1 !this is the column in local storage !-t3e !-t3e k = lapw%kvec(nkvec,lo,na) k = lapw%kvec(nkvec,lo,na) ... @@ -107,7 +107,7 @@ CONTAINS ... @@ -107,7 +107,7 @@ CONTAINS !---> orbitals at the same atom, if they have the same l !---> orbitals at the same atom, if they have the same l DO lop = 1, (lo-1) DO lop = 1, (lo-1) lp = atoms%llo(lop,ntyp) lp = atoms%llo(lop,ntyp) IF (l.EQ.lp) THEN IF (l == lp) THEN fact3 = con**2 * fl2p1 * (& fact3 = con**2 * fl2p1 * (& alo1(lop)*(alo1(lo) + & alo1(lop)*(alo1(lo) + & clo1(lo)*ud%uulon(lo,ntyp,isp))+& clo1(lo)*ud%uulon(lo,ntyp,isp))+& ... ...
 ... @@ -13,7 +13,7 @@ MODULE m_fleur_arguments ... @@ -13,7 +13,7 @@ MODULE m_fleur_arguments CHARACTER(len=200) :: values CHARACTER(len=200) :: values END TYPE t_fleur_param END TYPE t_fleur_param INTEGER,PARAMETER:: no_params=6 INTEGER,PARAMETER:: no_params=7 TYPE(t_fleur_param) :: fleur_param(no_params)=(/& TYPE(t_fleur_param) :: fleur_param(no_params)=(/& t_fleur_param(0,"-old","Generate input file for old fleur versions",""),& t_fleur_param(0,"-old","Generate input file for old fleur versions",""),& ... @@ -21,6 +21,7 @@ MODULE m_fleur_arguments ... @@ -21,6 +21,7 @@ MODULE m_fleur_arguments t_fleur_param(0,"-genEnpara","generate an 'enpara' file",""),& t_fleur_param(0,"-genEnpara","generate an 'enpara' file",""),& t_fleur_param(0,"-electronConfig","explicitely write the electron configuration into inp.xml",""),& t_fleur_param(0,"-electronConfig","explicitely write the electron configuration into inp.xml",""),& t_fleur_param(0,"-fast_defaults","generate more aggressive (and less stable) input parameters for faster calculations",""),& t_fleur_param(0,"-fast_defaults","generate more aggressive (and less stable) input parameters for faster calculations",""),& t_fleur_param(0,"-kpts_gw","add alternative k point set for GW",""),& t_fleur_param(0,"-h","print this help message","")& t_fleur_param(0,"-h","print this help message","")& /) /) ... ...
 ... @@ -32,6 +32,7 @@ CONTAINS ... @@ -32,6 +32,7 @@ CONTAINS CALL print_argument("-explicit") CALL print_argument("-explicit") CALL print_argument("-electronConfig") CALL print_argument("-electronConfig") CALL print_argument("-fast_defaults") CALL print_argument("-fast_defaults") CALL print_argument("-kpts_gw") CALL print_argument("-h") CALL print_argument("-h") WRITE(*,'(a)')"" WRITE(*,'(a)')"" WRITE(*,'(a)')"Please check the documentation on www.flapw.de for more details" WRITE(*,'(a)')"Please check the documentation on www.flapw.de for more details" ... ...
 ... @@ -279,6 +279,13 @@ SUBROUTINE w_inpXML(& ... @@ -279,6 +279,13 @@ SUBROUTINE w_inpXML(& 212 FORMAT(' ') 212 FORMAT(' ') WRITE (fileNum,212) kpts%kPointDensity(1),kpts%kPointDensity(2),kpts%kPointDensity(3),kptGamma WRITE (fileNum,212) kpts%kPointDensity(1),kpts%kPointDensity(2),kpts%kPointDensity(3),kptGamma END IF END IF IF(juDFT_was_argument("-kpts_gw")) THEN WRITE(fileNum,'(a)') ' ' WRITE(fileNum,'(a)') ' ' WRITE(fileNum,'(a)') ' ' END IF WRITE (fileNum,'(a)') ' ' WRITE (fileNum,'(a)') ' ' ! ! ... ...
 ... @@ -13,7 +13,7 @@ MODULE m_fleur_arguments ... @@ -13,7 +13,7 @@ MODULE m_fleur_arguments CHARACTER(len=200) :: values CHARACTER(len=200) :: values END TYPE t_fleur_param END TYPE t_fleur_param INTEGER,PARAMETER:: no_params=22 INTEGER,PARAMETER:: no_params=23 TYPE(t_fleur_param) :: fleur_param(no_params)=(/& TYPE(t_fleur_param) :: fleur_param(no_params)=(/& !Input options !Input options t_fleur_param(0,"-toXML","Convert an old 'inp' file into the new XML format",""),& t_fleur_param(0,"-toXML","Convert an old 'inp' file into the new XML format",""),& ... @@ -60,6 +60,7 @@ MODULE m_fleur_arguments ... @@ -60,6 +60,7 @@ MODULE m_fleur_arguments !Output !Output t_fleur_param(0,"-no_out","Do not open the 'out' file but write to stdout",""),& t_fleur_param(0,"-no_out","Do not open the 'out' file but write to stdout",""),& t_fleur_param(0,"-genEnpara","Generate an 'enpara' file for the energy parameters",""),& t_fleur_param(0,"-genEnpara","Generate an 'enpara' file for the energy parameters",""),& t_fleur_param(0,"-kpts_gw","add alternative k point set for GW in all outputs for the XML input file",""),& t_fleur_param(0,"-h","Print this message",""),& t_fleur_param(0,"-h","Print this message",""),& t_fleur_param(0,"-no_send","Do not send usage data","")& t_fleur_param(0,"-no_send","Do not send usage data","")& !HDF density !HDF density ... ...
 ... @@ -28,6 +28,7 @@ ... @@ -28,6 +28,7 @@ USE m_setupMPI USE m_setupMPI USE m_cdn_io USE m_cdn_io USE m_fleur_info USE m_fleur_info USE m_broyd_io USE m_checks USE m_checks USE m_prpqfftmap USE m_prpqfftmap USE m_writeOutHeader USE m_writeOutHeader ... @@ -523,6 +524,7 @@ ... @@ -523,6 +524,7 @@ CALL results%init(dimension,input,atoms,kpts,noco) CALL results%init(dimension,input,atoms,kpts,noco) IF (mpi%irank.EQ.0) THEN IF (mpi%irank.EQ.0) THEN IF(input%gw.NE.0) CALL resetBroydenHistory() CALL setStartingDensity(noco%l_noco) CALL setStartingDensity(noco%l_noco) END IF END IF ... ...
 ... @@ -32,6 +32,7 @@ math/DoubleFactorial.f90 ... @@ -32,6 +32,7 @@ math/DoubleFactorial.f90 math/ExpSave.f90 math/ExpSave.f90 math/intgr.F90 math/intgr.F90 math/ylm4.F90 math/ylm4.F90 math/LegendrePoly.f90 ) ) if (FLEUR_USE_FFTMKL) if (FLEUR_USE_FFTMKL) set(fleur_F90 \${fleur_F90} math/mkl_dfti.f90) set(fleur_F90 \${fleur_F90} math/mkl_dfti.f90) ... ...
 module m_LegendrePoly implicit none contains pure function LegendrePoly(l,x) result(p) implicit none integer, intent(in) :: l real, intent(in) :: x(:) real :: p(size(x)) select case(l) case(0) p = 1.0 case(1) p = x case(2) p = x**2 - 1./3. case(3) p = x**3 - 3./5. * x case(4) p = x**4 - 6./7. * x**2 + 3./35. case(5) p = x**5 - 10./9. * x**3 + 5./21. * x case(6) p = x**6 - 15./11. * x**4 + 5./11. * x**2 - 5./231 case(7) p = x**7 - 21./13. * x**5 + 105./143. * x**3 - 35./429. * x case(8) p = x**8 - 28./15. * x**6 + 14./13. * x**4 - 28./143. * x**2 + 7./1287. case(9) p = x**9 - 36./17. * x**7 + 126./85. * x**5 - 84./221. * x**3 + 17./656. case(10) p = x**10 - 45./19. * x**8 + 630./323. * x**6 - 210./323. * x**4 + 106./1413. * x**2 - 1./733. end select end function LegendrePoly pure function LegendrePoly_scalar(l,x) result(p) implicit none integer, intent(in) :: l real, intent(in) :: x real :: p select case(l) case(0) p = 1.0 case(1) p = x case(2) p = x**2 - 1./3. case(3) p = x**3 - 3./5. * x case(4) p = x**4 - 6./7. * x**2 + 3./35. case(5) p = x**5 - 10./9. * x**3 + 5./21. * x case(6) p = x**6 - 15./11. * x**4 + 5./11. * x**2 - 5./231 case(7) p = x**7 - 21./13. * x**5 + 105./143. * x**3 - 35./429. * x case(8) p = x**8 - 28./15. * x**6 + 14./13. * x**4 - 28./143. * x**2 + 7./1287. case(9) p = x**9 - 36./17. * x**7 + 126./85. * x**5 - 84./221. * x**3 + 17./656. case(10) p = x**10 - 45./19. * x**8 + 630./323. * x**6 - 210./323. * x**4 + 106./1413. * x**2 - 1./733. end select end function LegendrePoly_scalar end module m_LegendrePoly
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