mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
Solved bug for large calculations
This commit is contained in:
parent
24725e60e6
commit
ac0a0ff186
@ -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)))
|
||||
|
Loading…
Reference in New Issue
Block a user