LCPQ/qmcchem
10
1
Fork 1
mirror of https://gitlab.com/scemama/qmcchem.git synced 2024-12-21 20:03:31 +01:00
Code Releases Activity

DGEMV for dense matrices

Browse Source
This commit is contained in:
Anthony Scemama 2017-10-09 21:39:00 +02:00
parent da03903782
commit 9d186b3759
2 changed files with 69 additions and 43 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

97
src/det.irp.f
View File

@ -1543,53 +1543,64 @@ END_PROVIDER
DaC = 0.d0
CDb = 0.d0
det_num4 = iand(det_num,not(3))
!DIR$ VECTOR ALIGNED
do k=1,det_num4,4
i1 = det_coef_matrix_rows(k )
i2 = det_coef_matrix_rows(k+1)
i3 = det_coef_matrix_rows(k+2)
i4 = det_coef_matrix_rows(k+3)
j1 = det_coef_matrix_columns(k )
j2 = det_coef_matrix_columns(k+1)
j3 = det_coef_matrix_columns(k+2)
j4 = det_coef_matrix_columns(k+3)
if ( (j1 == j2).and.(j1 == j3).and.(j1 == j4) ) then
f = det_beta_value (j1)
CDb(i1) = CDb(i1) + det_coef_matrix_values(k )*f
CDb(i2) = CDb(i2) + det_coef_matrix_values(k+1)*f
CDb(i3) = CDb(i3) + det_coef_matrix_values(k+2)*f
CDb(i4) = CDb(i4) + det_coef_matrix_values(k+3)*f
if (det_num < ishft(det_alpha_num*det_beta_num,2)) then
if ( ((i2-i1) == 1).and.((i3-i1) == 2).and.((i4-i1) == 3) ) then
DaC(j1) = DaC(j1) + det_coef_matrix_values(k)*det_alpha_value(i1) &
+ det_coef_matrix_values(k+1)*det_alpha_value(i1+1) &
+ det_coef_matrix_values(k+2)*det_alpha_value(i1+2) &
+ det_coef_matrix_values(k+3)*det_alpha_value(i1+3)
det_num4 = iand(det_num,not(3))
!DIR$ VECTOR ALIGNED
do k=1,det_num4,4
i1 = det_coef_matrix_rows(k )
i2 = det_coef_matrix_rows(k+1)
i3 = det_coef_matrix_rows(k+2)
i4 = det_coef_matrix_rows(k+3)
j1 = det_coef_matrix_columns(k )
j2 = det_coef_matrix_columns(k+1)
j3 = det_coef_matrix_columns(k+2)
j4 = det_coef_matrix_columns(k+3)
if ( (j1 == j2).and.(j1 == j3).and.(j1 == j4) ) then
f = det_beta_value (j1)
CDb(i1) = CDb(i1) + det_coef_matrix_values(k )*f
CDb(i2) = CDb(i2) + det_coef_matrix_values(k+1)*f
CDb(i3) = CDb(i3) + det_coef_matrix_values(k+2)*f
CDb(i4) = CDb(i4) + det_coef_matrix_values(k+3)*f
if ( ((i2-i1) == 1).and.((i3-i1) == 2).and.((i4-i1) == 3) ) then
DaC(j1) = DaC(j1) + det_coef_matrix_values(k)*det_alpha_value(i1) &
+ det_coef_matrix_values(k+1)*det_alpha_value(i1+1) &
+ det_coef_matrix_values(k+2)*det_alpha_value(i1+2) &
+ det_coef_matrix_values(k+3)*det_alpha_value(i1+3)
else
DaC(j1) = DaC(j1) + det_coef_matrix_values(k)*det_alpha_value(i1) &
+ det_coef_matrix_values(k+1)*det_alpha_value(i2) &
+ det_coef_matrix_values(k+2)*det_alpha_value(i3) &
+ det_coef_matrix_values(k+3)*det_alpha_value(i4)
endif
else
DaC(j1) = DaC(j1) + det_coef_matrix_values(k)*det_alpha_value(i1) &
+ det_coef_matrix_values(k+1)*det_alpha_value(i2) &
+ det_coef_matrix_values(k+2)*det_alpha_value(i3) &
+ det_coef_matrix_values(k+3)*det_alpha_value(i4)
DaC(j1) = DaC(j1) + det_coef_matrix_values(k )*det_alpha_value(i1)
DaC(j2) = DaC(j2) + det_coef_matrix_values(k+1)*det_alpha_value(i2)
DaC(j3) = DaC(j3) + det_coef_matrix_values(k+2)*det_alpha_value(i3)
DaC(j4) = DaC(j4) + det_coef_matrix_values(k+3)*det_alpha_value(i4)
CDb(i1) = CDb(i1) + det_coef_matrix_values(k )*det_beta_value (j1)
CDb(i2) = CDb(i2) + det_coef_matrix_values(k+1)*det_beta_value (j2)
CDb(i3) = CDb(i3) + det_coef_matrix_values(k+2)*det_beta_value (j3)
CDb(i4) = CDb(i4) + det_coef_matrix_values(k+3)*det_beta_value (j4)
endif
else
DaC(j1) = DaC(j1) + det_coef_matrix_values(k )*det_alpha_value(i1)
DaC(j2) = DaC(j2) + det_coef_matrix_values(k+1)*det_alpha_value(i2)
DaC(j3) = DaC(j3) + det_coef_matrix_values(k+2)*det_alpha_value(i3)
DaC(j4) = DaC(j4) + det_coef_matrix_values(k+3)*det_alpha_value(i4)
CDb(i1) = CDb(i1) + det_coef_matrix_values(k )*det_beta_value (j1)
CDb(i2) = CDb(i2) + det_coef_matrix_values(k+1)*det_beta_value (j2)
CDb(i3) = CDb(i3) + det_coef_matrix_values(k+2)*det_beta_value (j3)
CDb(i4) = CDb(i4) + det_coef_matrix_values(k+3)*det_beta_value (j4)
endif
enddo
enddo
do k=det_num4+1,det_num
i = det_coef_matrix_rows(k)
j = det_coef_matrix_columns(k)
DaC(j) = DaC(j) + det_coef_matrix_values(k)*det_alpha_value(i)
CDb(i) = CDb(i) + det_coef_matrix_values(k)*det_beta_value (j)
enddo
do k=det_num4+1,det_num
i = det_coef_matrix_rows(k)
j = det_coef_matrix_columns(k)
DaC(j) = DaC(j) + det_coef_matrix_values(k)*det_alpha_value(i)
CDb(i) = CDb(i) + det_coef_matrix_values(k)*det_beta_value (j)
enddo
else
call dgemv('T',det_alpha_num,det_beta_num,1.d0,det_coef_matrix_dense, &
size(det_coef_matrix_dense,1), det_alpha_value, 1, 0.d0, DaC, 1)
call dgemv('N',det_alpha_num,det_beta_num,1.d0,det_coef_matrix_dense, &
size(det_coef_matrix_dense,1), det_beta_value, 1, 0.d0, CDb, 1)
endif
! Value
! -----

15
src/wf.irp.f
View File

@ -80,6 +80,21 @@ END_PROVIDER
deallocate(buffer)
END_PROVIDER
BEGIN_PROVIDER [ double precision, det_coef_matrix_dense, (det_alpha_num, det_beta_num) ]
implicit none
BEGIN_DOC
! Dense version of det_coef_matrix
END_DOC
integer :: i,j,k
det_coef_matrix_dense = 0.d0
do k=1,det_num
i = det_coef_matrix_rows(k)
j = det_coef_matrix_columns(k)
det_coef_matrix_dense(i,j) = det_coef_matrix_values(k)
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, det_num ]
implicit none
BEGIN_DOC