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eplf
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Code Issues Releases Wiki Activity

Bug in density

This commit is contained in:
Anthony Scemama 2010-04-29 12:59:30 +02:00
parent 4b123d410f
commit cc7163ebd3
2 changed files with 3 additions and 3 deletions
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4
src/density.irp.f
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@ -43,7 +43,7 @@ BEGIN_PROVIDER [ real, density_alpha_value_p ]
do k=1,det_num
do l=1,det_num
buffer = 0.
do i=1,mo_active_num
do i=1,elec_alpha_num-mo_closed_num
buffer += mo_value_p(det(i,k,1))*mo_value_p(det(i,l,1))
enddo
density_alpha_value_p += det_coef(k)*det_coef(l)*buffer
@ -70,7 +70,7 @@ BEGIN_PROVIDER [ real, density_beta_value_p ]
do k=1,det_num
do l=1,det_num
buffer = 0.
do i=1,mo_active_num
do i=1,elec_beta_num-mo_closed_num
buffer += mo_value_p(det(i,k,2))*mo_value_p(det(i,l,2))
enddo
density_beta_value_p += det_coef(k)*det_coef(l)*buffer

2
src/eplf_function.irp.f
View File

@ -69,7 +69,7 @@ END_PROVIDER
! Value of the d_upup and d_updn quantities needed for EPLF
END_DOC
integer :: i, j, k, l, m, n
integer :: i, j
double precision :: thr
thr = 1.d-12 / eplf_gamma