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eplf
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Code Issues Releases Wiki Activity

Minor bugs

This commit is contained in:
Anthony Scemama 2012-09-21 11:18:49 +02:00
parent 32af225063
commit 711c7ce5e3
3 changed files with 6 additions and 5 deletions
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2
EZFIO.tar.gz
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@ -1 +1 @@
EZFIO.1.0.19.tar.gz
EZFIO.1.0.20.tar.gz

2
src/det.irp.f
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@ -217,7 +217,7 @@ BEGIN_PROVIDER [ integer, two_e_density_num_max ]
integer :: exc(3), nact, p
integer :: det_exc
do k=1,det_num
if (abs(det_coef(k) < 1.e-5)) then
if (abs(det_coef(k)) < 1.e-5) then
cycle
endif
do l=k,det_num

7
src/eplf_function.irp.f
View File

@ -80,8 +80,9 @@ BEGIN_PROVIDER [ double precision, mo_eplf_integral_matrix, (mo_num,mo_num) ]
! enddo
!enddo
moki = mo_num - mod(mo_num,4)
do j=1,moki,4
integer :: momax
momax = mo_num - mod(mo_num,4)
do j=1,momax,4
do i=1,j-1
mo_eplf_integral_matrix(i,j ) = mo_eplf_integral_matrix(j ,i)
mo_eplf_integral_matrix(i,j+1) = mo_eplf_integral_matrix(j+1,i)
@ -96,7 +97,7 @@ BEGIN_PROVIDER [ double precision, mo_eplf_integral_matrix, (mo_num,mo_num) ]
mo_eplf_integral_matrix(j+2,j+3) = mo_eplf_integral_matrix(j+3,j+2)
enddo
do j=moki+1,mo_num
do j=momax+1,mo_num
do i=1,j-1
mo_eplf_integral_matrix(i,j) = mo_eplf_integral_matrix(j,i)
enddo