From 8c0527d081f6c44b47208b86e2c5d16a146be448 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 29 Apr 2010 18:03:04 +0200 Subject: [PATCH] cleaner gamma. Need to update doc. --- src/eplf_function.irp.f | 17 ++++++++--------- 1 file changed, 8 insertions(+), 9 deletions(-) diff --git a/src/eplf_function.irp.f b/src/eplf_function.irp.f index ba007f8..242ffd2 100644 --- a/src/eplf_function.irp.f +++ b/src/eplf_function.irp.f @@ -4,10 +4,12 @@ BEGIN_PROVIDER [ real, eplf_gamma ] ! Value of the gaussian for the EPLF END_DOC include 'constants.F' - real :: eps, N - N = 1. + real :: eps eps = -real(dlog(tiny(1.d0))) - eplf_gamma = (4./(3.*N)*pi*density_value_p)**(2./3.) * eps +!real :: N +!N = 0.1 +!eplf_gamma = (4./(3.*N)*pi*density_value_p)**(2./3.) * eps + eplf_gamma = density_value_p * eps END_PROVIDER BEGIN_PROVIDER [ double precision, ao_eplf_integral_matrix, (ao_num,ao_num) ] @@ -44,11 +46,9 @@ BEGIN_PROVIDER [ double precision, mo_eplf_integral_matrix, (mo_num,mo_num) ] if (mo_coef(k,i) /= 0.) then do l=1,ao_num t = mo_coef(k,i)*ao_eplf_integral_matrix(l,k) - if (abs(ao_eplf_integral_matrix(l,k))>1.d-16) then - do j=i,mo_num - mo_eplf_integral_matrix(j,i) += t*mo_coef_transp(j,l) - enddo - endif + do j=i,mo_num + mo_eplf_integral_matrix(j,i) += t*mo_coef_transp(j,l) + enddo enddo endif enddo @@ -263,7 +263,6 @@ end function c = exp(- real(ab(1)*inv_p(1)*xab(1)**2 + & ab(2)*inv_p(2)*xab(2)**2) ) -! inv_p = 1.d0/p S(0,0) = dsqrt(pi*inv_p(2))*c ! Obara-Saika recursion