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alpha beta 2rdm work for openmp

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This commit is contained in:
Emmanuel Giner 2020-03-20 20:32:16 +01:00
parent 27ab9ed2d7
commit d7b2714521
3 changed files with 42 additions and 25 deletions
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10
src/two_body_rdm/test_2_rdm.irp.f
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@ -50,19 +50,21 @@ subroutine routine_active_only
rdmab_omp = all_states_openmp_act_two_rdm_alpha_beta_mo(l,k,j,i,istate) rdmab_omp = all_states_openmp_act_two_rdm_alpha_beta_mo(l,k,j,i,istate)
rdmaa_omp = all_states_openmp_act_two_rdm_alpha_alpha_mo(l,k,j,i,istate) rdmaa_omp = all_states_openmp_act_two_rdm_alpha_alpha_mo(l,k,j,i,istate)
rdmbb_omp = all_states_openmp_act_two_rdm_beta_beta_mo(l,k,j,i,istate)
rdmaa = all_states_act_two_rdm_alpha_alpha_mo(l,k,j,i,istate) rdmaa = all_states_act_two_rdm_alpha_alpha_mo(l,k,j,i,istate)
! rdmbb = all_states_act_two_rdm_beta_beta_mo(l,k,j,i,istate) rdmbb = all_states_act_two_rdm_beta_beta_mo(l,k,j,i,istate)
rdmab = all_states_act_two_rdm_alpha_beta_mo(l,k,j,i,istate) rdmab = all_states_act_two_rdm_alpha_beta_mo(l,k,j,i,istate)
! rdmtot = all_states_act_two_rdm_spin_trace_mo(l,k,j,i,istate) ! rdmtot = all_states_act_two_rdm_spin_trace_mo(l,k,j,i,istate)
accu_ab_omp += vijkl * rdmab_omp accu_ab_omp += vijkl * rdmab_omp
accu_aa_omp += vijkl * rdmaa_omp accu_aa_omp += vijkl * rdmaa_omp
accu_bb_omp += vijkl * rdmbb_omp
! accu_tot_omp += vijkl * rdmtot_omp ! accu_tot_omp += vijkl * rdmtot_omp
accu_ab(istate) += vijkl * rdmab accu_ab(istate) += vijkl * rdmab
accu_aa(istate) += vijkl * rdmaa accu_aa(istate) += vijkl * rdmaa
! accu_bb(istate) += vijkl * rdmbb accu_bb(istate) += vijkl * rdmbb
! accu_tot(istate) += vijkl * rdmtot ! accu_tot(istate) += vijkl * rdmtot
enddo enddo
enddo enddo
@ -72,8 +74,8 @@ subroutine routine_active_only
print*,'Active space only energy ' print*,'Active space only energy '
print*,'accu_aa(istate) = ',accu_aa(istate) print*,'accu_aa(istate) = ',accu_aa(istate)
print*,'accu_aa_omp = ',accu_aa_omp print*,'accu_aa_omp = ',accu_aa_omp
! print*,'accu_bb(istate) = ',accu_bb(istate) print*,'accu_bb(istate) = ',accu_bb(istate)
! print*,'accu_bb_omp = ',accu_bb_omp print*,'accu_bb_omp = ',accu_bb_omp
print*,'accu_ab(istate) = ',accu_ab(istate) print*,'accu_ab(istate) = ',accu_ab(istate)
print*,'accu_ab_omp = ',accu_ab_omp print*,'accu_ab_omp = ',accu_ab_omp
print*,'' print*,''

5
src/two_rdm_routines/all_states_david_openmp.irp.f
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@ -459,8 +459,7 @@ subroutine orb_range_two_rdm_all_states_openmp_openmp_work_$N_int(big_array,dim1
call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm) call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
nkeys = 0 nkeys = 0
endif endif
! call orb_range_off_diag_single_to_two_rdm_bb_dm_buffer(tmp_det, tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) call orb_range_off_diag_single_to_all_states_bb_dm_buffer(tmp_det, tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
! print*,'to do orb_range_off_diag_single_to_two_rdm_bb_dm_buffer'
endif endif
enddo enddo
call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm) call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
@ -485,7 +484,7 @@ subroutine orb_range_two_rdm_all_states_openmp_openmp_work_$N_int(big_array,dim1
call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm) call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
nkeys = 0 nkeys = 0
endif endif
! call orb_range_off_diag_double_to_two_rdm_bb_dm_buffer(tmp_det(1,2),psi_det_beta_unique(1, lcol),c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) call orb_range_off_diag_double_to_all_states_bb_dm_buffer(tmp_det(1,2),psi_det_beta_unique(1, lcol),c_1,N_st,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
! print*,'to do orb_range_off_diag_double_to_two_rdm_bb_dm_buffer' ! print*,'to do orb_range_off_diag_double_to_two_rdm_bb_dm_buffer'
ASSERT (l_a <= N_det) ASSERT (l_a <= N_det)

52
src/two_rdm_routines/all_states_update_openmp.irp.f
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@ -562,7 +562,7 @@
endif endif
end end
subroutine orb_range_off_diag_single_to_two_rdm_bb_dm_buffer(det_1,det_2,c_1,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) subroutine orb_range_off_diag_single_to_all_states_bb_dm_buffer(det_1,det_2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
@ -585,18 +585,18 @@
! here, only ispin == 2 or 4 will do something ! here, only ispin == 2 or 4 will do something
END_DOC END_DOC
implicit none implicit none
integer, intent(in) :: ispin,sze_buff integer, intent(in) :: ispin,sze_buff,N_st
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2) integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
integer, intent(in) :: list_orb_reverse(mo_num) integer, intent(in) :: list_orb_reverse(mo_num)
integer(bit_kind), intent(in) :: orb_bitmask(N_int) integer(bit_kind), intent(in) :: orb_bitmask(N_int)
double precision, intent(in) :: c_1 double precision, intent(in) :: c_1(N_st)
double precision, intent(out) :: values(sze_buff) double precision, intent(out) :: values(N_st,sze_buff)
integer , intent(out) :: keys(4,sze_buff) integer , intent(out) :: keys(4,sze_buff)
integer , intent(inout):: nkeys integer , intent(inout):: nkeys
integer :: occ(N_int*bit_kind_size,2) integer :: occ(N_int*bit_kind_size,2)
integer :: n_occ_ab(2) integer :: n_occ_ab(2)
integer :: i,j,h1,h2,p1 integer :: i,j,h1,h2,p1,istate
integer :: exc(0:2,2,2) integer :: exc(0:2,2,2)
double precision :: phase double precision :: phase
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
@ -634,28 +634,36 @@
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
h2 = list_orb_reverse(h2) h2 = list_orb_reverse(h2)
nkeys += 1 nkeys += 1
values(nkeys) = 0.5d0 * c_1 * phase do istate = 1, N_st
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
enddo
keys(1,nkeys) = h1 keys(1,nkeys) = h1
keys(2,nkeys) = h2 keys(2,nkeys) = h2
keys(3,nkeys) = p1 keys(3,nkeys) = p1
keys(4,nkeys) = h2 keys(4,nkeys) = h2
nkeys += 1 nkeys += 1
values(nkeys) = - 0.5d0 * c_1 * phase do istate = 1, N_st
values(istate,nkeys) = - 0.5d0 * c_1(istate) * phase
enddo
keys(1,nkeys) = h1 keys(1,nkeys) = h1
keys(2,nkeys) = h2 keys(2,nkeys) = h2
keys(3,nkeys) = h2 keys(3,nkeys) = h2
keys(4,nkeys) = p1 keys(4,nkeys) = p1
nkeys += 1 nkeys += 1
values(nkeys) = 0.5d0 * c_1 * phase do istate = 1, N_st
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
enddo
keys(1,nkeys) = h2 keys(1,nkeys) = h2
keys(2,nkeys) = h1 keys(2,nkeys) = h1
keys(3,nkeys) = h2 keys(3,nkeys) = h2
keys(4,nkeys) = p1 keys(4,nkeys) = p1
nkeys += 1 nkeys += 1
values(nkeys) = - 0.5d0 * c_1 * phase do istate = 1, N_st
values(istate,nkeys) = - 0.5d0 * c_1(istate) * phase
enddo
keys(1,nkeys) = h2 keys(1,nkeys) = h2
keys(2,nkeys) = h1 keys(2,nkeys) = h1
keys(3,nkeys) = p1 keys(3,nkeys) = p1
@ -770,7 +778,7 @@
endif endif
end end
subroutine orb_range_off_diag_double_to_two_rdm_bb_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) subroutine orb_range_off_diag_double_to_all_states_bb_dm_buffer(det_1,det_2,c_1,N_st,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
@ -794,15 +802,15 @@
END_DOC END_DOC
implicit none implicit none
integer, intent(in) :: ispin,sze_buff integer, intent(in) :: ispin,sze_buff,N_st
integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int) integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int)
integer, intent(in) :: list_orb_reverse(mo_num) integer, intent(in) :: list_orb_reverse(mo_num)
double precision, intent(in) :: c_1 double precision, intent(in) :: c_1(N_st)
double precision, intent(out) :: values(sze_buff) double precision, intent(out) :: values(N_st,sze_buff)
integer , intent(out) :: keys(4,sze_buff) integer , intent(out) :: keys(4,sze_buff)
integer , intent(inout):: nkeys integer , intent(inout):: nkeys
integer :: i,j,h1,h2,p1,p2 integer :: i,j,h1,h2,p1,p2,istate
integer :: exc(0:2,2) integer :: exc(0:2,2)
double precision :: phase double precision :: phase
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
@ -836,28 +844,36 @@
p2 = list_orb_reverse(p2) p2 = list_orb_reverse(p2)
if(beta_beta.or.spin_trace)then if(beta_beta.or.spin_trace)then
nkeys += 1 nkeys += 1
values(nkeys) = 0.5d0 * c_1 * phase do istate = 1, N_st
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
enddo
keys(1,nkeys) = h1 keys(1,nkeys) = h1
keys(2,nkeys) = h2 keys(2,nkeys) = h2
keys(3,nkeys) = p1 keys(3,nkeys) = p1
keys(4,nkeys) = p2 keys(4,nkeys) = p2
nkeys += 1 nkeys += 1
values(nkeys) = - 0.5d0 * c_1 * phase do istate = 1, N_st
values(istate,nkeys) = - 0.5d0 * c_1(istate) * phase
enddo
keys(1,nkeys) = h1 keys(1,nkeys) = h1
keys(2,nkeys) = h2 keys(2,nkeys) = h2
keys(3,nkeys) = p2 keys(3,nkeys) = p2
keys(4,nkeys) = p1 keys(4,nkeys) = p1
nkeys += 1 nkeys += 1
values(nkeys) = 0.5d0 * c_1 * phase do istate = 1, N_st
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
enddo
keys(1,nkeys) = h2 keys(1,nkeys) = h2
keys(2,nkeys) = h1 keys(2,nkeys) = h1
keys(3,nkeys) = p2 keys(3,nkeys) = p2
keys(4,nkeys) = p1 keys(4,nkeys) = p1
nkeys += 1 nkeys += 1
values(nkeys) = - 0.5d0 * c_1 * phase do istate = 1, N_st
values(istate,nkeys) = - 0.5d0 * c_1(istate) * phase
enddo
keys(1,nkeys) = h2 keys(1,nkeys) = h2
keys(2,nkeys) = h1 keys(2,nkeys) = h1
keys(3,nkeys) = p1 keys(3,nkeys) = p1