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This commit is contained in:
Anthony Scemama 2017-10-16 15:06:24 +02:00
parent 27b8b4d736
commit c09713b4b4
3 changed files with 21 additions and 9 deletions
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11
plugins/analyze_wf/analyze_wf.irp.f
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@ -14,6 +14,17 @@ subroutine run
integer :: class(0:mo_tot_num,5) integer :: class(0:mo_tot_num,5)
double precision :: occupation(mo_tot_num) double precision :: occupation(mo_tot_num)
write(*,'(A)') 'Energy of 1st determinant'
write(*,'(A)') '========================='
write(*,'(A)') ''
write(*,*) 'Total', ref_bitmask_energy + nuclear_repulsion
write(*,*) 'Mono-electronic', mono_elec_ref_bitmask_energy
write(*,*) 'Kinetic', kinetic_ref_bitmask_energy
write(*,*) 'Electron-nucleus', nucl_elec_ref_bitmask_energy
write(*,*) 'Two-electron', bi_elec_ref_bitmask_energy
write(*,'(A)') ''
write(*,'(A)') ''
write(*,'(A)') 'MO Occupation' write(*,'(A)') 'MO Occupation'
write(*,'(A)') '=============' write(*,'(A)') '============='
write(*,'(A)') '' write(*,'(A)') ''

17
src/FourIdx/four_index_block.irp.f
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@ -59,7 +59,7 @@ subroutine four_index_transform_block(map_a,map_c,matrix_B,LDB, &
ASSERT (LDB >= l_max) ASSERT (LDB >= l_max)
integer*4, allocatable :: a_array_ik(:) integer*4, allocatable :: a_array_ik(:)
integer*2, allocatable :: a_array_j(:) integer*4, allocatable :: a_array_j(:)
double precision, allocatable :: a_array_value(:) double precision, allocatable :: a_array_value(:)
integer*8 :: new_size integer*8 :: new_size
@ -70,8 +70,9 @@ subroutine four_index_transform_block(map_a,map_c,matrix_B,LDB, &
integer :: ipass, npass integer :: ipass, npass
integer*8 :: tempspace integer*8 :: tempspace
tempspace = (new_size * 14_8) / (1024_8 * 1024_8) tempspace = (new_size * 16_8) / (1024_8 * 1024_8)
npass = min(l_end-l_start,1 + tempspace / 2048) ! 2 GiB of scratch space npass = min(l_end-l_start,1 + tempspace / 2048) ! 2 GiB of scratch space
npass = 1
l_block = (l_end-l_start)/npass l_block = (l_end-l_start)/npass
ipass = 0 ipass = 0
@ -88,7 +89,7 @@ subroutine four_index_transform_block(map_a,map_c,matrix_B,LDB, &
l_pointer(l) = ii l_pointer(l) = ii
!$OMP END SINGLE !$OMP END SINGLE
do j=j_start,j_end do j=j_start,j_end
!$OMP DO SCHEDULE(static,1) !$OMP DO SCHEDULE(static,16)
do k=k_start,k_end do k=k_start,k_end
do i=i_start,k do i=i_start,k
ik = (i-i_start+1) + ishft( (k-k_start)*(k-k_start+1), -1 ) ik = (i-i_start+1) + ishft( (k-k_start)*(k-k_start+1), -1 )
@ -139,12 +140,12 @@ subroutine four_index_transform_block(map_a,map_c,matrix_B,LDB, &
! END INPUT DATA ! END INPUT DATA
!$OMP PARALLEL DEFAULT(NONE) SHARED(a_array_ik,a_array_j,a_array_value, & !$OMP PARALLEL DEFAULT(NONE) SHARED(a_array_ik,a_array_j,a_array_value,&
!$OMP a_start,a_end,b_start,b_end,c_start,c_end,d_start,d_end,& !$OMP a_start,a_end,b_start,b_end,c_start,c_end,d_start,d_end,&
!$OMP i_start,i_end,j_start,j_end,k_start,k_end,l_start_block,l_end_block,& !$OMP i_start,i_end,j_start,j_end,k_start,k_end,l_start_block,l_end_block,&
!$OMP i_min,i_max,j_min,j_max,k_min,k_max,l_min,l_max, & !$OMP i_min,i_max,j_min,j_max,k_min,k_max,l_min,l_max, &
!$OMP map_c,matrix_B,l_pointer) & !$OMP map_c,matrix_B,l_pointer) &
!$OMP PRIVATE(key,value,T,U,V,i,j,k,l,idx,ik,ll, & !$OMP PRIVATE(key,value,T,U,V,i,j,k,l,idx,ik,ll, &
!$OMP a,b,c,d,tmp,T2d,V2d,ii) !$OMP a,b,c,d,tmp,T2d,V2d,ii)
allocate( key(i_max*j_max*k_max), value(i_max*j_max*k_max) ) allocate( key(i_max*j_max*k_max), value(i_max*j_max*k_max) )
allocate( U(a_start:a_end, c_start:c_end, b_start:b_end) ) allocate( U(a_start:a_end, c_start:c_end, b_start:b_end) )
@ -171,7 +172,7 @@ subroutine four_index_transform_block(map_a,map_c,matrix_B,LDB, &
T2d(:,j) = 0.d0 T2d(:,j) = 0.d0
!DIR$ IVDEP !DIR$ IVDEP
do while (j == a_array_j(ii)) do while (j == a_array_j(ii))
T2d(a_array_ik(ii),j) = transfer(a_array_value(ii), 1.d0) T2d(a_array_ik(ii),j) = a_array_value(ii)
ii = ii + 1_8 ii = ii + 1_8
enddo enddo
enddo enddo

2
tests/run_tests.sh
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@ -3,10 +3,10 @@
LIST=" LIST="
convert.bats convert.bats
hf.bats hf.bats
pseudo.bats
fci.bats fci.bats
cassd.bats cassd.bats
mrcepa0.bats mrcepa0.bats
pseudo.bats
" "
#foboci.bats #foboci.bats