mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-07-26 04:37:31 +02:00
403 lines
13 KiB
Fortran
403 lines
13 KiB
Fortran
program printSQ_ab_T_gd_v0
|
|
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
! perturbative approach to build psi_postsvd
|
|
END_DOC
|
|
|
|
read_wf = .True.
|
|
TOUCH read_wf
|
|
|
|
PROVIDE N_int
|
|
|
|
call run()
|
|
end
|
|
|
|
|
|
subroutine run
|
|
|
|
USE OMP_LIB
|
|
USE bitmasks
|
|
|
|
implicit none
|
|
|
|
integer(bit_kind) :: det1(N_int,2), det2(N_int,2)
|
|
integer :: degree, i_state
|
|
double precision :: h12
|
|
|
|
integer :: i, j, k, l
|
|
double precision, allocatable :: T(:,:,:,:)
|
|
|
|
double precision, allocatable :: Uref(:,:), Dref(:), Vtref(:,:), Aref(:,:), Vref(:,:)
|
|
|
|
double precision :: ti, tf
|
|
integer :: nb_taches
|
|
|
|
!$OMP PARALLEL
|
|
nb_taches = OMP_GET_NUM_THREADS()
|
|
!$OMP END PARALLEL
|
|
|
|
call wall_time(ti)
|
|
|
|
i_state = 1
|
|
|
|
det1(:,1) = psi_det_alpha_unique(:,1)
|
|
det2(:,1) = psi_det_alpha_unique(:,1)
|
|
det1(:,2) = psi_det_beta_unique(:,1)
|
|
det2(:,2) = psi_det_beta_unique(:,1)
|
|
call get_excitation_degree_spin(det1(1,1),det2(1,1),degree,N_int)
|
|
call get_excitation_degree(det1,det2,degree,N_int)
|
|
call i_H_j(det1, det2, N_int, h12)
|
|
|
|
|
|
|
|
! ---------------------------------------------------------------------------------------
|
|
! ---------------------------------------------------------------------------------------
|
|
! ---------------------------------------------------------------------------------------
|
|
! construct the initial CI matrix
|
|
|
|
print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
|
|
print *, ' CI matrix :', n_det_alpha_unique,'x',n_det_beta_unique
|
|
print *, ' N det :', N_det
|
|
print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
|
|
|
|
allocate( Aref(n_det_alpha_unique,n_det_beta_unique) )
|
|
Aref(:,:) = 0.d0
|
|
do k = 1, N_det
|
|
i = psi_bilinear_matrix_rows(k)
|
|
j = psi_bilinear_matrix_columns(k)
|
|
Aref(i,j) = psi_bilinear_matrix_values(k,i_state)
|
|
enddo
|
|
|
|
allocate( Uref(n_det_alpha_unique,n_det_alpha_unique) )
|
|
allocate( Dref(min(n_det_alpha_unique,n_det_beta_unique)) )
|
|
allocate( Vtref(n_det_beta_unique,n_det_beta_unique) )
|
|
call svd_s(Aref, size(Aref,1), Uref, size(Uref,1), Dref, Vtref &
|
|
, size(Vtref,1), n_det_alpha_unique, n_det_beta_unique)
|
|
print *, " ---------- Full SVD is performed ----------------- "
|
|
|
|
allocate( Vref(n_det_beta_unique,n_det_beta_unique) )
|
|
do l = 1, n_det_beta_unique
|
|
do i = 1, n_det_beta_unique
|
|
Vref(i,l) = Vtref(l,i)
|
|
enddo
|
|
enddo
|
|
deallocate( Aref , Vtref , Dref )
|
|
! ---------------------------------------------------------------------------------------
|
|
! ---------------------------------------------------------------------------------------
|
|
! ---------------------------------------------------------------------------------------
|
|
! ---------------------------------------------------------------------------------------
|
|
|
|
allocate( T(n_det_alpha_unique,n_det_beta_unique,n_det_alpha_unique,n_det_beta_unique) )
|
|
|
|
call const_2b(T)
|
|
call const_ab_T_gd(Uref, Vref, T)
|
|
|
|
deallocate( T )
|
|
deallocate( Uref , Vref )
|
|
|
|
call wall_time(tf)
|
|
|
|
print *, ' ___________________________________________________________________'
|
|
print *, ' '
|
|
!print *, " Execution avec ", nb_taches, " threads"
|
|
print *, " Execution avec 1 threads"
|
|
print *, " total elapsed time (min) = ", (tf-ti)/60.d0
|
|
print *, ' ___________________________________________________________________'
|
|
|
|
|
|
end
|
|
|
|
|
|
|
|
!/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\!
|
|
!---! !---! !---! !---! !---! !---! !---! !---! !---!
|
|
! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! !
|
|
!___! !___! !___! !___! !___! !___! !___! !___! !___!
|
|
!___! !___! !___! !___! !___! !___! !___! !___! !___!
|
|
|
|
!/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\!
|
|
!---! !---! !---! !---! !---! !---! !---! !---! !---!
|
|
! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! !
|
|
!___! !___! !___! !___! !___! !___! !___! !___! !___!
|
|
!___! !___! !___! !___! !___! !___! !___! !___! !___!
|
|
|
|
!/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\!
|
|
!---! !---! !---! !---! !---! !---! !---! !---! !---!
|
|
! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! !
|
|
!___! !___! !___! !___! !___! !___! !___! !___! !___!
|
|
!___! !___! !___! !___! !___! !___! !___! !___! !___!
|
|
|
|
!/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\! !/-\!
|
|
!---! !---! !---! !---! !---! !---! !---! !---! !---!
|
|
! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! !
|
|
!___! !___! !___! !___! !___! !___! !___! !___! !___!
|
|
!___! !___! !___! !___! !___! !___! !___! !___! !___!
|
|
|
|
|
|
|
|
|
|
subroutine const_2b(T)
|
|
|
|
USE bitmasks
|
|
implicit none
|
|
|
|
double precision, external :: get_two_e_integral
|
|
|
|
double precision, intent(out) :: T(n_det_alpha_unique,n_det_beta_unique,n_det_alpha_unique,n_det_beta_unique )
|
|
|
|
integer :: na, nb
|
|
integer :: i, k, j, l
|
|
|
|
integer(bit_kind) :: psi_ij(N_int,2), psi_kl(N_int,2)
|
|
double precision :: phase
|
|
integer :: degree, h1, h2, p1, p2, s1, s2, e1, e2
|
|
integer :: ii, jj
|
|
integer :: exc(0:2,2,2)
|
|
|
|
integer :: occ(N_int*bit_kind_size,2), n_occ_alpha
|
|
|
|
double precision :: two_body_fact
|
|
|
|
na = n_det_alpha_unique
|
|
nb = n_det_beta_unique
|
|
|
|
T(:,:,:,:) = 0.d0
|
|
|
|
! -----------------------------------------------------------------------------------------------------------------
|
|
do i = 1, na
|
|
psi_ij(1:N_int,1) = psi_det_alpha_unique(1:N_int,i)
|
|
do j = 1, nb
|
|
psi_ij(1:N_int,2) = psi_det_beta_unique(1:N_int,j)
|
|
|
|
call bitstring_to_list(psi_ij(1,1), occ(1,1), n_occ_alpha, N_int)
|
|
call bitstring_to_list(psi_ij(1,2), occ(1,2), n_occ_alpha, N_int)
|
|
|
|
do k = 1, na
|
|
psi_kl(1:N_int,1) = psi_det_alpha_unique(1:N_int,k)
|
|
do l = 1, nb
|
|
psi_kl(1:N_int,2) = psi_det_beta_unique(1:N_int,l)
|
|
|
|
call get_excitation_degree(psi_ij, psi_kl, degree, N_int)
|
|
|
|
two_body_fact = 0.d0
|
|
|
|
if(degree .eq. 2) then
|
|
|
|
call get_double_excitation(psi_ij, psi_kl, exc, phase, N_int)
|
|
call decode_exc(exc, degree, h1, p1, h2, p2, s1, s2)
|
|
|
|
select case(s1+s2)
|
|
case(2,4)
|
|
two_body_fact += phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
|
|
two_body_fact -= phase * get_two_e_integral(h1, h2, p2, p1, mo_integrals_map)
|
|
case(3)
|
|
two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
|
|
two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map)
|
|
end select
|
|
|
|
else if(degree .eq. 1) then
|
|
|
|
call get_single_excitation(psi_ij, psi_kl, exc, phase, N_int)
|
|
call decode_exc(exc, degree, h1, p1, h2, p2, s1, s2)
|
|
|
|
select case(s1)
|
|
case(1)
|
|
do ii = 1, elec_alpha_num
|
|
p2 = occ(ii,1)
|
|
h2 = p2
|
|
two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
|
|
two_body_fact -= 0.5d0 * phase * get_two_e_integral(h1, h2, p2, p1, mo_integrals_map)
|
|
two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map)
|
|
two_body_fact -= 0.5d0 * phase * get_two_e_integral(h2, h1, p1, p2, mo_integrals_map)
|
|
enddo
|
|
do ii = 1, elec_beta_num
|
|
p2 = occ(ii,2)
|
|
h2 = p2
|
|
two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
|
|
two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map)
|
|
enddo
|
|
case(2)
|
|
do ii = 1, elec_alpha_num
|
|
p2 = occ(ii,1)
|
|
h2 = p2
|
|
two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
|
|
two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map)
|
|
enddo
|
|
do ii = 1, elec_beta_num
|
|
p2 = occ(ii,2)
|
|
h2 = p2
|
|
two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
|
|
two_body_fact -= 0.5d0 * phase * get_two_e_integral(h1, h2, p2, p1, mo_integrals_map)
|
|
two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map)
|
|
two_body_fact -= 0.5d0 * phase * get_two_e_integral(h2, h1, p1, p2, mo_integrals_map)
|
|
enddo
|
|
end select
|
|
|
|
else if(degree .eq. 0) then
|
|
|
|
do ii = 1, elec_alpha_num
|
|
e1 = occ(ii,1)
|
|
do jj = 1, elec_alpha_num
|
|
e2 = occ(jj,1)
|
|
two_body_fact += 0.5d0 * get_two_e_integral(e1, e2, e1, e2, mo_integrals_map)
|
|
two_body_fact -= 0.5d0 * get_two_e_integral(e1, e2, e2, e1, mo_integrals_map)
|
|
enddo
|
|
do jj = 1, elec_beta_num
|
|
e2 = occ(jj,2)
|
|
two_body_fact += 0.5d0 * get_two_e_integral(e1, e2, e1, e2, mo_integrals_map)
|
|
two_body_fact += 0.5d0 * get_two_e_integral(e2, e1, e2, e1, mo_integrals_map)
|
|
enddo
|
|
enddo
|
|
do ii = 1, elec_beta_num
|
|
e1 = occ(ii,2)
|
|
do jj = 1, elec_beta_num
|
|
e2 = occ(jj,2)
|
|
two_body_fact += 0.5d0 * get_two_e_integral(e1, e2, e1, e2, mo_integrals_map)
|
|
two_body_fact -= 0.5d0 * get_two_e_integral(e1, e2, e2, e1, mo_integrals_map)
|
|
enddo
|
|
enddo
|
|
|
|
end if
|
|
|
|
T(i,j,k,l) = two_body_fact
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
! -----------------------------------------------------------------------------------------------------------------
|
|
|
|
return
|
|
end subroutine const_2b
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
subroutine const_ab_T_gd(Uref, Vref, T)
|
|
|
|
implicit none
|
|
|
|
double precision, intent(in) :: Uref(n_det_alpha_unique,n_det_alpha_unique)
|
|
double precision, intent(in) :: Vref(n_det_beta_unique ,n_det_beta_unique)
|
|
double precision, intent(in) :: T(n_det_alpha_unique,n_det_beta_unique,n_det_alpha_unique,n_det_beta_unique )
|
|
|
|
integer :: na, nb
|
|
|
|
integer :: i, j, k, l, ii, jj, kk, ll
|
|
double precision :: h12, T_abgd, sum_i, sum_j, sum_k, sum_l
|
|
|
|
double precision, allocatable :: tmp1(:,:,:,:), tmp2(:,:,:,:)
|
|
|
|
double precision :: t1, t2
|
|
|
|
print *, ""
|
|
print *, " start const_ab_T_gd"
|
|
call wall_time(t1)
|
|
|
|
na = n_det_alpha_unique
|
|
nb = n_det_beta_unique
|
|
|
|
allocate( tmp1(na,nb,na,nb) )
|
|
tmp1(:,:,:,:) = 0.d0
|
|
do ii = 1, na
|
|
|
|
do l = 1, nb
|
|
do j = 1, nb
|
|
do k = 1, na
|
|
|
|
sum_i = 0.d0
|
|
do i = 1, na
|
|
sum_i = sum_i + T(i,j,k,l) * Uref(i,ii)
|
|
enddo
|
|
|
|
tmp1(ii,j,k,l) = sum_i
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
allocate( tmp2(na,nb,na,nb) )
|
|
tmp2(:,:,:,:) = 0.d0
|
|
do ii = 1, na
|
|
do jj = 1, nb
|
|
do k = 1, na
|
|
do l = 1, nb
|
|
sum_j = 0.d0
|
|
do j = 1, nb
|
|
sum_j = sum_j + tmp1(ii,j,k,l) * Vref(j,jj)
|
|
enddo
|
|
tmp2(ii,jj,k,l) = sum_j
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
deallocate(tmp1)
|
|
|
|
allocate( tmp1(na,nb,na,nb) )
|
|
tmp1(:,:,:,:) = 0.d0
|
|
do ii = 1, na
|
|
do jj = 1, nb
|
|
do kk = 1, na
|
|
do l = 1, nb
|
|
sum_k = 0.d0
|
|
do k = 1, na
|
|
sum_k = sum_k + tmp2(ii,jj,k,l) * Uref(k,kk)
|
|
enddo
|
|
tmp1(ii,jj,kk,l) = sum_k
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
deallocate(tmp2)
|
|
|
|
allocate( tmp2(na,nb,na,nb) )
|
|
tmp2(:,:,:,:) = 0.d0
|
|
do ii = 1, na
|
|
do jj = 1, nb
|
|
do kk = 1, na
|
|
do ll = 1, nb
|
|
sum_l = 0.d0
|
|
do l = 1, nb
|
|
sum_l = sum_l + tmp1(ii,jj,kk,l) * Vref(l,ll)
|
|
enddo
|
|
tmp2(ii,jj,kk,ll) = sum_l
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
deallocate(tmp1)
|
|
|
|
open(UNIT=11, FILE="ab_T_gd_v0.dat", ACTION="WRITE")
|
|
do ii = 1, na
|
|
do jj = 1, nb
|
|
do kk = 1, na
|
|
do ll = 1, nb
|
|
T_abgd = tmp2(ii,jj,kk,ll)
|
|
write(11, '((F15.8))') T_abgd
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
close(11)
|
|
|
|
deallocate(tmp2)
|
|
|
|
call wall_time(t2)
|
|
print *, " end const_ab_T_gd after (min) ", (t2-t1)/60.
|
|
print *, ""
|
|
|
|
return
|
|
end subroutine const_ab_T_gd
|
|
|
|
|
|
|