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Commit 29c56395 authored by Uliana Alekseeva's avatar Uliana Alekseeva
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hsmt_sph_GPU added

parent a5c5606e
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Showing with 329 additions and 16 deletions
eigen/hsmt.F90
View file @ 29c56395
......@@ -71,7 +71,7 @@ CONTAINS
IF (.NOT.noco%l_noco) THEN
!This is for collinear calculations: the (1,1) element of the matrices is all
!that is needed and allocated
CALL hsmt_sph(n,atoms,mpi,ispin,input,noco,cell,1,1,chi_one,lapw,enpara%el0,&
CALL hsmt_sph(n,atoms,mpi,ispin,input,noco,1,1,chi_one,lapw,enpara%el0,&
td%e_shift(n,ispin),usdus,fj(:,0:,ispin,:),gj(:,0:,ispin,:),smat(1,1),hmat(1,1))
CALL hsmt_nonsph(n,mpi,sym,atoms,ispin,1,1,chi_one,noco,cell,lapw,td,&
fj(:,0:,ispin,:),gj(:,0:,ispin,:),hmat(1,1))
......@@ -83,7 +83,7 @@ CONTAINS
!stored in tmp-variables. Then these are distributed (rotated) into the 2x2
!global spin-matrices.
CALL hmat_tmp%clear();CALL smat_tmp%clear()
CALL hsmt_sph(n,atoms,mpi,ispin,input,noco,cell,1,1,chi_one,lapw,enpara%el0,td%e_shift(n,ispin),&
CALL hsmt_sph(n,atoms,mpi,ispin,input,noco,1,1,chi_one,lapw,enpara%el0,td%e_shift(n,ispin),&
usdus,fj(:,0:,ispin,:),gj(:,0:,ispin,:),smat_tmp,hmat_tmp)
CALL hsmt_nonsph(n,mpi,sym,atoms,ispin,1,1,chi_one,noco,cell,lapw,td,&
fj(:,0:,ispin,:),gj(:,0:,ispin,:),hmat_tmp)
......@@ -103,7 +103,7 @@ CONTAINS
CALL hsmt_spinor(ispin,n,noco,chi)
DO iintsp=1,2
DO jintsp=1,2
CALL hsmt_sph(n,atoms,mpi,ispin,input,noco,cell,iintsp,jintsp,chi(iintsp,jintsp),&
CALL hsmt_sph(n,atoms,mpi,ispin,input,noco,iintsp,jintsp,chi(iintsp,jintsp),&
lapw,enpara%el0,td%e_shift(n,ispin),usdus,fj(:,0:,ispin,:),gj(:,0:,ispin,:),&
smat(iintsp,jintsp),hmat(iintsp,jintsp))
CALL hsmt_nonsph(n,mpi,sym,atoms,ispin,iintsp,jintsp,chi(iintsp,jintsp),noco,cell,&
......
eigen/hsmt_ab.F90
View file @ 29c56395
......@@ -62,7 +62,7 @@ CONTAINS
USE m_ylm
USE m_apws
USE cudafor
! USE nvtx
USE nvtx
IMPLICIT NONE
TYPE(t_sym),INTENT(IN) :: sym
TYPE(t_cell),INTENT(IN) :: cell
......@@ -92,8 +92,9 @@ CONTAINS
COMPLEX,ALLOCATABLE,DEVICE :: c_ph_dev(:,:)
REAL, ALLOCATABLE,DEVICE :: gkrot_dev(:,:)
INTEGER :: grid, block
!INTEGER :: istat
INTEGER :: istat
call nvtxStartRange("hsmt_ab",3)
lmax=MERGE(atoms%lnonsph(n),atoms%lmax(n),l_nonsph)
ALLOCATE(c_ph_dev(lapw%nv(1),MERGE(2,1,noco%l_ss)))
......@@ -129,17 +130,12 @@ CONTAINS
!--> synthesize the complex conjugates of a and b
!call nvtxStartRange("hsmt_synthAB",5)
!istat = cudaDeviceSynchronize()
! pretty ugly solution
block = 256
grid = lapw%nv(1)/(block*4) + 1
CALL synth_ab<<<grid,block>>>(grid,block,lapw%nv(1),lmax,ab_size,gkrot_dev,&
fj(:,:,iintsp),gj(:,:,iintsp),c_ph_dev(:,iintsp),ab)
!istat = cudaDeviceSynchronize()
!call nvtxEndRange
IF (PRESENT(abclo)) THEN
print*, "Ooooops, TODO in hsmt_ab"
......@@ -169,6 +165,8 @@ CONTAINS
DEALLOCATE(c_ph_dev)
DEALLOCATE(gkrot_dev)
istat = cudaDeviceSynchronize()
call nvtxEndRange
END SUBROUTINE hsmt_ab_gpu
#endif
......
eigen/hsmt_sph.F90
View file @ 29c56395
......@@ -7,15 +7,331 @@
MODULE m_hsmt_sph
USE m_juDFT
IMPLICIT NONE
INTERFACE hsmt_sph
module procedure hsmt_sph_cpu
#ifdef CPP_GPU
module procedure hsmt_sph_gpu
END INTERFACE
INTERFACE HsmtSphGpuKernel_noApw
module procedure HsmtSphGpuKernel_noApw_cmplx, HsmtSphGpuKernel_noApw_real
#endif
END INTERFACE
CONTAINS
SUBROUTINE hsmt_sph(n,atoms,mpi,isp,input,noco,cell,iintsp,jintsp,chi,lapw,el,e_shift,usdus,fj,gj,smat,hmat)
#ifdef CPP_GPU
SUBROUTINE HsmtSphGpuKernel_noApw_cmplx(iintsp,jintsp,nv,lmaxd,lmax,ki_start,ki_end,ki_step,nn_start,nn_end,&
lnonsph,chi,qssbti,qssbtj,gvec,gk,fleg1,fleg2,fl2p1,fl2p1bt,fj,gj,taual,ddn,el,e_shift,smat_data,hmat_data)
INTEGER,INTENT(IN) :: iintsp,jintsp,nv(2),lmaxd,lmax,ki_start,ki_end,ki_step,nn_start,nn_end,lnonsph
COMPLEX, INTENT(IN) :: chi
REAL,INTENT(IN) :: qssbti(3),qssbtj(3)
INTEGER,INTENT(IN) :: gvec(:,:,:)
REAL,INTENT(IN) :: gk(:,:,:)
REAL,INTENT(IN) :: fleg1(0:lmaxd),fleg2(0:lmaxd),fl2p1(0:lmaxd)
REAL,INTENT(IN) :: fl2p1bt(0:lmaxd)
REAL,MANAGED,INTENT(IN) :: fj(:,0:,:),gj(:,0:,:)
REAL,INTENT(IN) :: taual(:,:)
REAL,INTENT(IN) :: ddn(0:lmaxd)
REAL,INTENT(IN) :: el(0:lmaxd)
REAL,INTENT(IN) :: e_shift
COMPLEX,INTENT(INOUT) :: smat_data(:,:),hmat_data(:,:)
REAL, PARAMETER :: tpi_const=2.*3.1415926535897932
REAL, ALLOCATABLE :: plegend(:,:)
COMPLEX, ALLOCATABLE :: cph(:)
REAL tnn(3), elall,fct,fjkiln,gjkiln,ddnln,ski(3)
INTEGER kii,ki,kj,l,nn
ALLOCATE(cph(MAXVAL(nv)))
ALLOCATE(plegend(MAXVAL(nv),0:lmaxd))
plegend=0.0
plegend(:,0)=1.0
DO ki = ki_start,ki_end,ki_step
kii=(ki-1)/ki_step+1
ski = gvec(:,ki,jintsp) + qssbti
!---> legendre polynomials
DO kj = 1,ki
plegend(kj,1) = DOT_PRODUCT(gk(:,kj,iintsp),gk(:,ki,jintsp))
END DO
DO l = 1,lmax - 1
plegend(:ki,l+1) = fleg1(l)*plegend(:ki,1)*plegend(:ki,l) - fleg2(l)*plegend(:ki,l-1)
END DO
!---> set up phase factors
cph = 0.0
DO nn = nn_start,nn_end
tnn = tpi_const*taual(:,nn)
DO kj = 1,ki
cph(kj) = cph(kj) +&
CMPLX(COS(DOT_PRODUCT(ski-gvec(:,kj,iintsp)-qssbtj,tnn)),&
SIN(DOT_PRODUCT(gvec(:,kj,iintsp)+qssbtj-ski,tnn)))
! IF (iintsp.NE.jintsp) cph(kj)=CONJG(cph(kj))
END DO
END DO
!---> update overlap and l-diagonal hamiltonian matrix
DO l = 0,lmax
fjkiln = fj(ki,l,jintsp)
gjkiln = gj(ki,l,jintsp)
ddnln = ddn(l)
elall = el(l)
IF (l<=lnonsph) elall=elall-e_shift!(isp)
DO kj = 1,MIN(ki,nv(iintsp))
fct = chi*plegend(kj,l)*fl2p1(l)*&
( fjkiln*fj(kj,l,iintsp) + gjkiln*gj(kj,l,iintsp)*ddnln )
smat_data(kj,kii)=smat_data(kj,kii) + cph(kj)*fct
hmat_data(kj,kii)=hmat_data(kj,kii) + cph(kj) * ( fct*elall &
+ chi*plegend(kj,l)*fl2p1bt(l) * ( fjkiln*gj(kj,l,iintsp) + gjkiln*fj(kj,l,iintsp) ) )
END DO
!---> end loop over l
ENDDO
!---> end loop over ki
ENDDO
DEALLOCATE(plegend)
DEALLOCATE(cph)
END SUBROUTINE HsmtSphGpuKernel_noApw_cmplx
SUBROUTINE HsmtSphGpuKernel_noApw_real(iintsp,jintsp,nv,lmaxd,lmax,ki_start,ki_end,ki_step,nn_start,nn_end,&
lnonsph,chi,qssbti,qssbtj,gvec,gk,fleg1,fleg2,fl2p1,fl2p1bt,fj,gj,taual,ddn,el,e_shift,smat_data,hmat_data)
INTEGER,INTENT(IN) :: iintsp,jintsp,nv(2),lmaxd,lmax,ki_start,ki_end,ki_step,nn_start,nn_end,lnonsph
COMPLEX, INTENT(IN) :: chi
REAL,INTENT(IN) :: qssbti(3),qssbtj(3)
INTEGER,INTENT(IN) :: gvec(:,:,:)
REAL,INTENT(IN) :: gk(:,:,:)
REAL,INTENT(IN) :: fleg1(0:lmaxd),fleg2(0:lmaxd),fl2p1(0:lmaxd)
REAL,INTENT(IN) :: fl2p1bt(0:lmaxd)
REAL,MANAGED,INTENT(IN) :: fj(:,0:,:),gj(:,0:,:)
REAL,INTENT(IN) :: taual(:,:)
REAL,INTENT(IN) :: ddn(0:lmaxd)
REAL,INTENT(IN) :: el(0:lmaxd)
REAL,INTENT(IN) :: e_shift
REAL,INTENT(INOUT) :: smat_data(:,:),hmat_data(:,:)
REAL, PARAMETER :: tpi_const=2.*3.1415926535897932
REAL, ALLOCATABLE :: plegend(:,:)
COMPLEX, ALLOCATABLE :: cph(:)
REAL tnn(3), elall,fct,fjkiln,gjkiln,ddnln,ski(3)
INTEGER kii,ki,kj,l,nn
ALLOCATE(cph(MAXVAL(nv)))
ALLOCATE(plegend(MAXVAL(nv),0:lmaxd))
plegend=0.0
plegend(:,0)=1.0
DO ki = ki_start,ki_end,ki_step
kii=(ki-1)/ki_step+1
ski = gvec(:,ki,jintsp) + qssbti
!---> legendre polynomials
DO kj = 1,ki
plegend(kj,1) = DOT_PRODUCT(gk(:,kj,iintsp),gk(:,ki,jintsp))
END DO
DO l = 1,lmax - 1
plegend(:ki,l+1) = fleg1(l)*plegend(:ki,1)*plegend(:ki,l) - fleg2(l)*plegend(:ki,l-1)
END DO
!---> set up phase factors
cph = 0.0
DO nn = nn_start,nn_end
tnn = tpi_const*taual(:,nn)
DO kj = 1,ki
cph(kj) = cph(kj) +&
CMPLX(COS(DOT_PRODUCT(ski-gvec(:,kj,iintsp)-qssbtj,tnn)),&
SIN(DOT_PRODUCT(gvec(:,kj,iintsp)+qssbtj-ski,tnn)))
! IF (iintsp.NE.jintsp) cph(kj)=CONJG(cph(kj))
END DO
END DO
!---> update overlap and l-diagonal hamiltonian matrix
DO l = 0,lmax
fjkiln = fj(ki,l,jintsp)
gjkiln = gj(ki,l,jintsp)
ddnln = ddn(l)
elall = el(l)
IF (l<=lnonsph) elall=elall-e_shift!(isp)
DO kj = 1,ki
fct = plegend(kj,l)*fl2p1(l)*&
( fjkiln*fj(kj,l,iintsp) + gjkiln*gj(kj,l,iintsp)*ddnln )
smat_data(kj,kii)=smat_data(kj,kii)+REAL(cph(kj))*fct
hmat_data(kj,kii)=hmat_data(kj,kii) + REAL(cph(kj)) * &
( fct * elall + plegend(kj,l) * fl2p1bt(l) *&
( fjkiln*gj(kj,l,iintsp) + gjkiln*fj(kj,l,iintsp) ) )
ENDDO
!---> end loop over l
ENDDO
!---> end loop over ki
ENDDO
DEALLOCATE(plegend)
DEALLOCATE(cph)
END SUBROUTINE HsmtSphGpuKernel_noApw_real
SUBROUTINE hsmt_sph_gpu(n,atoms,mpi,isp,input,noco,iintsp,jintsp,chi,lapw,el,e_shift,usdus,fj,gj,smat,hmat)
USE m_constants, ONLY : fpi_const,tpi_const
USE m_types
USE nvtx
IMPLICIT NONE
TYPE(t_input),INTENT(IN) :: input
TYPE(t_mpi),INTENT(IN) :: mpi
TYPE(t_noco),INTENT(IN) :: noco
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_lapw),INTENT(IN) :: lapw
TYPE(t_usdus),INTENT(IN) :: usdus
CLASS(t_mat),INTENT(INOUT) :: smat,hmat
! ..
! .. Scalar Arguments ..
INTEGER, INTENT (IN) :: n,isp,iintsp,jintsp
COMPLEX, INTENT(IN) :: chi
! ..
! .. Array Arguments ..
REAL, INTENT (IN) :: el(0:atoms%lmaxd,atoms%ntype,input%jspins)
REAL, INTENT (IN) :: e_shift!(atoms%ntype,input%jspins)
#if defined CPP_GPU
REAL,MANAGED,INTENT(IN) :: fj(:,0:,:),gj(:,0:,:)
#else
REAL, INTENT (IN) :: fj(:,0:,:),gj(:,0:,:)
#endif
! ..
! .. Local Scalars ..
REAL tnn(3), elall,fct,fjkiln,gjkiln,ddnln,ski(3)
REAL apw_lo1,apw_lo2,apw1,w1
COMPLEX capw1
INTEGER kii,ki,kj,l,nn
! ..
! .. Local Arrays ..
REAL fleg1(0:atoms%lmaxd),fleg2(0:atoms%lmaxd),fl2p1(0:atoms%lmaxd)
REAL fl2p1bt(0:atoms%lmaxd)
REAL qssbti(3),qssbtj(3)
REAL, ALLOCATABLE :: plegend(:,:)
COMPLEX, ALLOCATABLE :: cph(:)
LOGICAL apw(0:atoms%lmaxd)
call nvtxStartRange("hsmt_sph",2)
CALL timestart("spherical setup")
DO l = 0,atoms%lmaxd
fleg1(l) = REAL(l+l+1)/REAL(l+1)
fleg2(l) = REAL(l)/REAL(l+1)
fl2p1(l) = REAL(l+l+1)/fpi_const
fl2p1bt(l) = fl2p1(l)*0.5
END DO
!!$OMP PARALLEL DEFAULT(SHARED)&
!!$OMP PRIVATE(kii,ki,ski,kj,plegend,l)&
!!$OMP PRIVATE(cph,nn,tnn,fjkiln,gjkiln)&
!!$OMP PRIVATE(w1,apw_lo1,apw_lo2,ddnln,elall,fct,apw1)&
!!$OMP PRIVATE(capw1)
qssbti=MERGE(- noco%qss/2,+ noco%qss/2,jintsp.EQ.1)
qssbtj=MERGE(- noco%qss/2,+ noco%qss/2,iintsp.EQ.1)
!!$OMP DO SCHEDULE(DYNAMIC,1)
IF (input%l_useapw) THEN
ALLOCATE(cph(MAXVAL(lapw%nv)))
ALLOCATE(plegend(MAXVAL(lapw%nv),0:atoms%lmaxd))
plegend=0.0
plegend(:,0)=1.0
DO ki = mpi%n_rank+1, lapw%nv(jintsp), mpi%n_size
kii=(ki-1)/mpi%n_size+1
ski = lapw%gvec(:,ki,jintsp) + qssbti
!---> legendre polynomials
DO kj = 1,ki
plegend(kj,1) = DOT_PRODUCT(lapw%gk(:,kj,iintsp),lapw%gk(:,ki,jintsp))
END DO
DO l = 1,atoms%lmax(n) - 1
plegend(:ki,l+1) = fleg1(l)*plegend(:ki,1)*plegend(:ki,l) - fleg2(l)*plegend(:ki,l-1)
END DO
!---> set up phase factors
cph = 0.0
DO nn = SUM(atoms%neq(:n-1))+1,SUM(atoms%neq(:n))
tnn = tpi_const*atoms%taual(:,nn)
DO kj = 1,ki
cph(kj) = cph(kj) +&
CMPLX(COS(DOT_PRODUCT(ski-lapw%gvec(:,kj,iintsp)-qssbtj,tnn)),&
SIN(DOT_PRODUCT(lapw%gvec(:,kj,iintsp)+qssbtj-ski,tnn)))
! IF (iintsp.NE.jintsp) cph(kj)=CONJG(cph(kj))
END DO
END DO
!---> update overlap and l-diagonal hamiltonian matrix
DO l = 0,atoms%lmax(n)
fjkiln = fj(ki,l,jintsp)
gjkiln = gj(ki,l,jintsp)
!+APW
w1 = 0.5 * ( usdus%uds(l,n,isp)*usdus%dus(l,n,isp) + &
usdus%us(l,n,isp)*usdus%duds(l,n,isp) )
apw_lo1 = fl2p1(l) * 0.5 * atoms%rmt(n)**2 * ( gjkiln * w1 +&
fjkiln * usdus%us(l,n,isp) * usdus%dus(l,n,isp) )
apw_lo2 = fl2p1(l) * 0.5 * atoms%rmt(n)**2 * ( fjkiln * w1 +&
gjkiln * usdus%uds(l,n,isp) * usdus%duds(l,n,isp) )
!-APW
ddnln = usdus%ddn(l,n,isp)
elall = el(l,n,isp)
IF (l<=atoms%lnonsph(n)) elall=elall-e_shift!(isp)
IF (smat%l_real) THEN
DO kj = 1,ki
fct = plegend(kj,l)*fl2p1(l)*&
( fjkiln*fj(kj,l,iintsp) + gjkiln*gj(kj,l,iintsp)*ddnln )
smat%data_r(kj,kii)=smat%data_r(kj,kii)+REAL(cph(kj))*fct
hmat%data_r(kj,kii)=hmat%data_r(kj,kii) + REAL(cph(kj)) * &
( fct * elall + plegend(kj,l) * fl2p1bt(l) *&
( fjkiln*gj(kj,l,iintsp) + gjkiln*fj(kj,l,iintsp) ) )
!+APW
apw1 = REAL(cph(kj)) * plegend(kj,l) * &
( apw_lo1 * fj(kj,l,iintsp) + apw_lo2 * gj(kj,l,iintsp) )
hmat%data_r(kj,kii)=hmat%data_r(kj,kii) + apw1
!-APW
ENDDO
ELSE
DO kj = 1,MIN(ki,lapw%nv(iintsp))
fct = chi*plegend(kj,l)*fl2p1(l)*&
( fjkiln*fj(kj,l,iintsp) + gjkiln*gj(kj,l,iintsp)*ddnln )
smat%data_c(kj,kii)=smat%data_c(kj,kii) + cph(kj)*fct
hmat%data_c(kj,kii)=hmat%data_c(kj,kii) + cph(kj) * ( fct*elall &
+ chi*plegend(kj,l)*fl2p1bt(l) * ( fjkiln*gj(kj,l,iintsp) + gjkiln*fj(kj,l,iintsp) ) )
!+APW
capw1 = cph(kj)*plegend(kj,l)&
* ( apw_lo1 * fj(kj,l,iintsp) + apw_lo2 * gj(kj,l,iintsp) )
hmat%data_c(kj,kii)=hmat%data_c(kj,kii) + capw1
!-APW
END DO
ENDIF
!---> end loop over l
ENDDO
!---> end loop over ki
ENDDO
!---> end loop over atom types (ntype)
DEALLOCATE(plegend)
DEALLOCATE(cph)
ELSE
IF (smat%l_real) THEN
CALL HsmtSphGpuKernel_noApw(iintsp,jintsp,lapw%nv,atoms%lmaxd,atoms%lmax(n),mpi%n_rank+1, lapw%nv(jintsp), mpi%n_size,&
SUM(atoms%neq(:n-1))+1,SUM(atoms%neq(:n)),atoms%lnonsph(n),chi,qssbti,qssbtj,lapw%gvec,&
lapw%gk,fleg1,fleg2,fl2p1,fl2p1bt,fj,gj,atoms%taual,usdus%ddn(:,n,isp),el(:,n,isp),e_shift,smat%data_r,hmat%data_r)
ELSE
CALL HsmtSphGpuKernel_noApw(iintsp,jintsp,lapw%nv,atoms%lmaxd,atoms%lmax(n),mpi%n_rank+1, lapw%nv(jintsp), mpi%n_size,&
SUM(atoms%neq(:n-1))+1,SUM(atoms%neq(:n)),atoms%lnonsph(n),chi,qssbti,qssbtj,lapw%gvec,&
lapw%gk,fleg1,fleg2,fl2p1,fl2p1bt,fj,gj,atoms%taual,usdus%ddn(:,n,isp),el(:,n,isp),e_shift,smat%data_c,hmat%data_c)
ENDIF
ENDIF
!!$OMP END DO
!!$OMP END PARALLEL
CALL timestop("spherical setup")
call nvtxEndRange
RETURN
END SUBROUTINE hsmt_sph_gpu
#endif
SUBROUTINE hsmt_sph_cpu(n,atoms,mpi,isp,input,noco,iintsp,jintsp,chi,lapw,el,e_shift,usdus,fj,gj,smat,hmat)
USE m_constants, ONLY : fpi_const,tpi_const
USE m_types
IMPLICIT NONE
TYPE(t_input),INTENT(IN) :: input
TYPE(t_mpi),INTENT(IN) :: mpi
TYPE(t_noco),INTENT(IN) :: noco
TYPE(t_cell),INTENT(IN) :: cell
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_lapw),INTENT(IN) :: lapw
TYPE(t_usdus),INTENT(IN) :: usdus
......@@ -138,17 +454,16 @@ CONTAINS
END DO
ENDIF
!---> end loop over l
!---> end loop over l
ENDDO
!---> end loop over ki
!---> end loop over ki
ENDDO
!$OMP END DO
!---> end loop over atom types (ntype)
DEALLOCATE(plegend)
DEALLOCATE(cph)
!$OMP END PARALLEL
CALL timestop("spherical setup")
RETURN
END SUBROUTINE hsmt_sph
END SUBROUTINE hsmt_sph_cpu
END MODULE m_hsmt_sph
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