From ac0a0ff18622718e7fd73886a3c0e9a6d1f85c6e Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 15 Jul 2017 01:02:13 +0200 Subject: [PATCH] Solved bug for large calculations --- src/Determinants/slater_rules.irp.f | 13 ++++++++----- 1 file changed, 8 insertions(+), 5 deletions(-) diff --git a/src/Determinants/slater_rules.irp.f b/src/Determinants/slater_rules.irp.f index 80dbbad4..d905110d 100644 --- a/src/Determinants/slater_rules.irp.f +++ b/src/Determinants/slater_rules.irp.f @@ -1503,14 +1503,16 @@ subroutine get_excitation_degree_vector_double_alpha_beta(key1,key2,degree,Nint, !DIR$ LOOP COUNT (1000) do i=1,sze d = 0 + degree_alpha = 0 + degree_beta = 0 !DIR$ LOOP COUNT MIN(4) do m=1,Nint d = d + popcnt(xor( key1(m,1,i), key2(m,1))) & + popcnt(xor( key1(m,2,i), key2(m,2))) key_tmp(m,1) = xor(key1(m,1,i),key2(m,1)) key_tmp(m,2) = xor(key1(m,2,i),key2(m,2)) - degree_alpha = popcnt(key_tmp(m,1)) - degree_beta = popcnt(key_tmp(m,2)) + degree_alpha += popcnt(key_tmp(m,1)) + degree_beta += popcnt(key_tmp(m,2)) enddo if(degree_alpha .gt.3 .or. degree_beta .gt.3 )cycle !! no double excitations of same spin degree(l) = ishft(d,-1) @@ -1661,12 +1663,13 @@ subroutine get_excitation_degree_vector_mono_or_exchange_verbose(key1,key2,degre do i=1,sze d = 0 exchange_1 = 0 + exchange_2 = 0 !DIR$ LOOP COUNT MIN(4) do m=1,Nint d = d + popcnt(xor( key1(m,1,i), key2(m,1))) & + popcnt(xor( key1(m,2,i), key2(m,2))) - exchange_1 = popcnt(xor(iand(key1(m,1,i),key1(m,2,i)),iand(key2(m,1),key2(m,2)))) - exchange_2 = popcnt(iand(xor(key1(m,1,i),key2(m,1)),xor(key1(m,2,i),key2(m,2)))) + exchange_1 += popcnt(xor(iand(key1(m,1,i),key1(m,2,i)),iand(key2(m,1),key2(m,2)))) + exchange_2 += popcnt(iand(xor(key1(m,1,i),key2(m,1)),xor(key1(m,2,i),key2(m,2)))) enddo if (d > 4)cycle if (d ==4)then @@ -2225,7 +2228,7 @@ subroutine get_excitation_degree_spin(key1,key2,degree,Nint) degree = sum(popcnt(xorvec(1:4))) case default - do l=1,N_int + do l=1,Nint xorvec(l) = xor( key1(l), key2(l)) enddo degree = sum(popcnt(xorvec(1:Nint)))