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qmcchem
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Anthony Scemama 2021-05-24 15:08:04 +02:00
parent 8ac9bcb963
commit 0195aaa166
1 changed files with 1 additions and 40 deletions
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src/det.irp.f
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@ -1513,46 +1513,7 @@ END_PROVIDER
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)
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
do k=det_num4+1,det_num
do k=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)