LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-09 06:53:38 +01:00
Code Releases Activity

added new timing test

Browse Source
This commit is contained in:
eginer 2023-01-22 17:00:55 +01:00
parent d0fecfa845
commit 20da577c4f
2 changed files with 173 additions and 53 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

18
src/tc_bi_ortho/slater_tc_opt_double.irp.f
View File

@ -32,19 +32,23 @@ subroutine double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe,
if(degree.ne.2)then
return
endif
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
integer :: degree_i,degree_j
call get_excitation_degree(ref_bitmask,key_i,degree_i,N_int)
call get_excitation_degree(ref_bitmask,key_j,degree_j,N_int)
call get_double_excitation(key_i, key_j, exc, phase, Nint)
call decode_exc(exc, 2, h1, p1, h2, p2, s1, s2)
if(s1.ne.s2)then
! opposite spin two-body
! key_j, key_i
htwoe = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
if(three_body_h_tc)then
if(.not.double_normal_ord)then
if(degree_i>degree_j)then
call three_comp_two_e_elem(key_j,h1,h2,p1,p2,s1,s2,hthree)
else
call three_comp_two_e_elem(key_i,h1,h2,p1,p2,s1,s2,hthree)
elseif(double_normal_ord.and.+Ne(1).gt.2)then
endif
elseif(double_normal_ord.and.elec_num+elec_num.gt.2)then
htwoe += normal_two_body_bi_orth(p2,h2,p1,h1)!!! WTF ???
endif
endif
@ -56,8 +60,12 @@ subroutine double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe,
htwoe -= mo_bi_ortho_tc_two_e(p1,p2,h2,h1)
if(three_body_h_tc)then
if(.not.double_normal_ord)then
if(degree_i>degree_j)then
call three_comp_two_e_elem(key_j,h1,h2,p1,p2,s1,s2,hthree)
else
call three_comp_two_e_elem(key_i,h1,h2,p1,p2,s1,s2,hthree)
elseif(double_normal_ord.and.+Ne(1).gt.2)then
endif
elseif(double_normal_ord.and.elec_num+elec_num.gt.2)then
htwoe -= normal_two_body_bi_orth(h2,p1,h1,p2)!!! WTF ???
htwoe += normal_two_body_bi_orth(h1,p1,h2,p2)!!! WTF ???
endif

188
src/tc_bi_ortho/test_tc_bi_ortho.irp.f
View File

@ -12,12 +12,15 @@ program tc_bi_ortho
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
! call test_slater_tc_opt
call timing_hij
call timing_tot
! call timing_diag
! call timing_single
! call timing_double
end
subroutine test_slater_tc_opt
implicit none
integer :: i,j
integer :: i,j,degree
double precision :: hmono, htwoe, htot, hthree
double precision :: hnewmono, hnewtwoe, hnewthree, hnewtot
double precision :: accu_d ,i_count, accu
@ -25,84 +28,193 @@ subroutine test_slater_tc_opt
accu_d = 0.d0
i_count = 0.d0
do i = 1, N_det
! do i = 1,1
call diag_htilde_mu_mat_bi_ortho(N_int, psi_det(1,1,i), hmono, htwoe, htot)
call htilde_mu_mat_bi_ortho(psi_det(1,1,i), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call diag_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,i), hnewmono, hnewtwoe, hnewthree, hnewtot)
! print*,hthree,hnewthree
! print*,htot,hnewtot,dabs(hnewtot-htot)
accu_d += dabs(htot-hnewtot)
if(dabs(htot-hnewtot).gt.1.d-8)then
print*,i
print*,htot,hnewtot,dabs(htot-hnewtot)
endif
! do j = 319,319
do j = 1,N_det
if(i==j)cycle
integer :: degree
call get_excitation_degree(psi_det(1,1,j), psi_det(1,1,i),degree,N_int)
! if(degree .ne. 1)cycle
call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hnewmono, hnewtwoe, hnewthree, hnewtot)
! if(dabs(hthree).gt.1.d-15)then
if(dabs(htot).gt.1.d-15)then
! if(dabs(htot-hnewtot).gt.1.d-8.or.dabs(htot-hnewtot).gt.dabs(htot))then
i_count += 1.D0
accu += dabs(htot-hnewtot)
! if(dabs(hthree-hnewthree).gt.1.d-8.or.dabs(hthree-hnewthree).gt.dabs(hthree))then
if(dabs(htot-hnewtot).gt.1.d-8.or.dabs(htot-hnewtot).gt.dabs(htot))then
call get_excitation_degree(psi_det(1,1,j), psi_det(1,1,i),degree,N_int)
print*,j,i,degree
call debug_det(psi_det(1,1,i),N_int)
call debug_det(psi_det(1,1,j),N_int)
print*,htot,hnewtot,dabs(htot-hnewtot)
! print*,hthree,hnewthree,dabs(hthree-hnewthree)
print*,hthree,hnewthree,dabs(hthree-hnewthree)
stop
endif
! print*,htot,hnewtot,dabs(htot-hnewtot)
endif
enddo
enddo
print*,'accu_d = ',accu_d/N_det
print*,'accu = ',accu/i_count
end
subroutine timing_hij
subroutine timing_tot
implicit none
integer :: i,j
double precision :: wall0, wall1
double precision, allocatable :: mat_old(:,:),mat_new(:,:)
double precision :: hmono, htwoe, hthree, htot
! allocate(mat_old(N_det,N_det))
double precision :: hmono, htwoe, hthree, htot, i_count
integer :: degree
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,1), psi_det(1,1,2), N_int, hmono, htwoe, hthree, htot)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,1), psi_det(1,1,2), N_int, hmono, htwoe, hthree, htot)
call wall_time(wall0)
i_count = 0.d0
do i = 1, N_det
do j = 1, N_det
! call get_excitation_degree(psi_det(1,1,j), psi_det(1,1,i),degree,N_int)
i_count += 1.d0
call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
enddo
enddo
call wall_time(wall1)
print*,'i_count = ',i_count
print*,'time for old hij for total = ',wall1 - wall0
call wall_time(wall0)
i_count = 0.d0
do i = 1, N_det
do j = 1, N_det
! call get_excitation_degree(psi_det(1,1,j), psi_det(1,1,i),degree,N_int)
i_count += 1.d0
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
enddo
enddo
call wall_time(wall1)
print*,'i_count = ',i_count
print*,'time for new hij for total = ',wall1 - wall0
call i_H_j(psi_det(1,1,1), psi_det(1,1,2),N_int,htot)
call wall_time(wall0)
i_count = 0.d0
do i = 1, N_det
do j = 1, N_det
call i_H_j(psi_det(1,1,j), psi_det(1,1,i),N_int,htot)
i_count += 1.d0
enddo
enddo
call wall_time(wall1)
print*,'i_count = ',i_count
print*,'time for new hij STANDARD = ',wall1 - wall0
end
subroutine timing_diag
implicit none
integer :: i,j
double precision :: wall0, wall1
double precision, allocatable :: mat_old(:,:),mat_new(:,:)
double precision :: hmono, htwoe, hthree, htot, i_count
integer :: degree
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,1), psi_det(1,1,1), N_int, hmono, htwoe, hthree, htot)
call wall_time(wall0)
i_count = 0.d0
do i = 1, N_det
do j = 1, N_det
do j = i,i
i_count += 1.d0
call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
! mat_old(j,i) = htot
enddo
enddo
call wall_time(wall1)
print*,'time for old hij = ',wall1 - wall0
print*,'i_count = ',i_count
print*,'time for old hij for diagonal= ',wall1 - wall0
! allocate(mat_new(N_det,N_det))
call wall_time(wall0)
i_count = 0.d0
do i = 1, N_det
do j = 1, N_det
do j = i,i
i_count += 1.d0
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
! mat_new(j,i) = htot
enddo
enddo
call wall_time(wall1)
print*,'time for new hij = ',wall1 - wall0
double precision :: accu
print*,'i_count = ',i_count
print*,'time for new hij for diagonal= ',wall1 - wall0
end
subroutine timing_single
implicit none
integer :: i,j
double precision :: wall0, wall1,accu
double precision, allocatable :: mat_old(:,:),mat_new(:,:)
double precision :: hmono, htwoe, hthree, htot, i_count
integer :: degree
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,1), psi_det(1,1,1), N_int, hmono, htwoe, hthree, htot)
i_count = 0.d0
accu = 0.d0
do i = 1, N_det
do j = 1, N_det
! accu += dabs(mat_new(j,i) - mat_old(j,i))
call get_excitation_degree(psi_det(1,1,j), psi_det(1,1,i),degree,N_int)
if(degree.ne.1)cycle
i_count += 1.d0
call wall_time(wall0)
call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call wall_time(wall1)
accu += wall1 - wall0
enddo
enddo
print*,'accu = ',accu
print*,'i_count = ',i_count
print*,'time for old hij for singles = ',accu
i_count = 0.d0
accu = 0.d0
do i = 1, N_det
do j = 1, N_det
call get_excitation_degree(psi_det(1,1,j), psi_det(1,1,i),degree,N_int)
if(degree.ne.1)cycle
i_count += 1.d0
call wall_time(wall0)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call wall_time(wall1)
accu += wall1 - wall0
enddo
enddo
print*,'i_count = ',i_count
print*,'time for new hij for singles = ',accu
end
subroutine timing_double
implicit none
integer :: i,j
double precision :: wall0, wall1,accu
double precision, allocatable :: mat_old(:,:),mat_new(:,:)
double precision :: hmono, htwoe, hthree, htot, i_count
integer :: degree
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,1), psi_det(1,1,1), N_int, hmono, htwoe, hthree, htot)
i_count = 0.d0
accu = 0.d0
do i = 1, N_det
do j = 1, N_det
call get_excitation_degree(psi_det(1,1,j), psi_det(1,1,i),degree,N_int)
if(degree.ne.2)cycle
i_count += 1.d0
call wall_time(wall0)
call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call wall_time(wall1)
accu += wall1 - wall0
enddo
enddo
print*,'i_count = ',i_count
print*,'time for old hij for doubles = ',accu
i_count = 0.d0
accu = 0.d0
do i = 1, N_det
do j = 1, N_det
call get_excitation_degree(psi_det(1,1,j), psi_det(1,1,i),degree,N_int)
if(degree.ne.2)cycle
i_count += 1.d0
call wall_time(wall0)
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call wall_time(wall1)
accu += wall1 - wall0
enddo
enddo
call wall_time(wall1)
print*,'i_count = ',i_count
print*,'time for new hij for doubles = ',accu
end