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TC SPRING CLEANING: BEGINNING

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This commit is contained in:
Abdallah Ammar 2024-05-01 20:25:01 +02:00
parent a607f84c34
commit c50018e8bd
34 changed files with 1188 additions and 5108 deletions
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2
plugins/local/bi_ort_ints/three_body_ints_bi_ort.irp.f
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@ -123,7 +123,7 @@ subroutine give_integrals_3_body_bi_ort_spin( n, sigma_n, l, sigma_l, k, sigma_k
endif
return
end subroutine give_integrals_3_body_bi_ort_spin
end
! ---

18
plugins/local/non_h_ints_mu/jast_1e_utils.irp.f
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@ -132,6 +132,7 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
double precision, allocatable :: A(:,:,:,:), b(:), A_tmp(:,:,:,:)
double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
double precision, allocatable :: u1e_tmp(:), tmp(:,:,:)
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:,:)
double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:)
@ -176,26 +177,27 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
! --- --- ---
! get A
allocate(tmp(n_points_final_grid,ao_num,ao_num))
allocate(tmp1(n_points_final_grid,ao_num,ao_num), tmp2(n_points_final_grid,ao_num,ao_num))
allocate(A(ao_num,ao_num,ao_num,ao_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, ipoint) &
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp)
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp1, tmp2)
!$OMP DO COLLAPSE(2)
do j = 1, ao_num
do i = 1, ao_num
do ipoint = 1, n_points_final_grid
tmp(ipoint,i,j) = dsqrt(final_weight_at_r_vector(ipoint)) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
tmp1(ipoint,i,j) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
tmp2(ipoint,i,j) = aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( "T", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp(1,1,1), n_points_final_grid, tmp(1,1,1), n_points_final_grid &
call dgemm( "T", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp1(1,1,1), n_points_final_grid, tmp2(1,1,1), n_points_final_grid &
, 0.d0, A(1,1,1,1), ao_num*ao_num)
allocate(A_tmp(ao_num,ao_num,ao_num,ao_num))
@ -207,13 +209,13 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
allocate(b(ao_num*ao_num))
do ipoint = 1, n_points_final_grid
u1e_tmp(ipoint) = dsqrt(final_weight_at_r_vector(ipoint)) * u1e_tmp(ipoint)
u1e_tmp(ipoint) = u1e_tmp(ipoint)
enddo
call dgemv("T", n_points_final_grid, ao_num*ao_num, 1.d0, tmp(1,1,1), n_points_final_grid, u1e_tmp(1), 1, 0.d0, b(1), 1)
call dgemv("T", n_points_final_grid, ao_num*ao_num, 1.d0, tmp1(1,1,1), n_points_final_grid, u1e_tmp(1), 1, 0.d0, b(1), 1)
deallocate(u1e_tmp)
deallocate(tmp)
deallocate(tmp1, tmp2)
! --- --- ---
! solve Ax = b

6
plugins/local/non_h_ints_mu/numerical_integ.irp.f
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@ -179,7 +179,7 @@ double precision function num_v_ij_erf_rk_cst_mu_env(i, j, ipoint)
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt( dx * dx + dy * dy + dz * dz )
r12 = dsqrt(dx*dx + dy*dy + dz*dz)
if(r12 .lt. 1d-10) cycle
tmp1 = (derf(mu_erf * r12) - 1.d0) / r12
@ -228,7 +228,7 @@ subroutine num_x_v_ij_erf_rk_cst_mu_env(i, j, ipoint, integ)
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt( dx * dx + dy * dy + dz * dz )
r12 = dsqrt(dx*dx + dy*dy + dz*dz)
if(r12 .lt. 1d-10) cycle
tmp1 = (derf(mu_erf * r12) - 1.d0) / r12
@ -530,7 +530,7 @@ subroutine num_int2_u_grad1u_total_env2(i, j, ipoint, integ)
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt( dx * dx + dy * dy + dz * dz )
r12 = dsqrt(dx*dx + dy*dy + dz*dz)
if(r12 .lt. 1d-10) cycle
tmp0 = env_nucl(r2)

20
plugins/local/non_h_ints_mu/tc_integ_num.irp.f
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@ -63,12 +63,10 @@
do i_pass = 1, n_pass
ii = (i_pass-1)*n_blocks + 1
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i_blocks, ipoint) &
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, &
!$OMP final_grid_points, tmp_grad1_u12, &
!$OMP tmp_grad1_u12_squared)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i_blocks, ipoint) &
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12, tmp_grad1_u12_squared)
!$OMP DO
do i_blocks = 1, n_blocks
ipoint = ii - 1 + i_blocks ! r1
@ -99,12 +97,10 @@
ii = n_pass*n_blocks + 1
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i_rest, ipoint) &
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, &
!$OMP final_grid_points, tmp_grad1_u12, &
!$OMP tmp_grad1_u12_squared)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i_rest, ipoint) &
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12, tmp_grad1_u12_squared)
!$OMP DO
do i_rest = 1, n_rest
ipoint = ii - 1 + i_rest ! r1

26
plugins/local/non_h_ints_mu/test_non_h_ints.irp.f
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@ -1125,6 +1125,7 @@ subroutine test_fit_coef_A1()
double precision :: accu, norm, diff
double precision, allocatable :: A1(:,:)
double precision, allocatable :: A2(:,:,:,:), tmp(:,:,:)
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:,:)
! ---
@ -1165,16 +1166,17 @@ subroutine test_fit_coef_A1()
call wall_time(t1)
allocate(tmp(ao_num,ao_num,n_points_final_grid))
allocate(tmp1(ao_num,ao_num,n_points_final_grid), tmp2(ao_num,ao_num,n_points_final_grid))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, ipoint) &
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp)
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp1, tmp2)
!$OMP DO COLLAPSE(2)
do j = 1, ao_num
do i = 1, ao_num
do ipoint = 1, n_points_final_grid
tmp(i,j,ipoint) = dsqrt(final_weight_at_r_vector(ipoint)) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
tmp1(i,j,ipoint) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
tmp2(i,j,ipoint) = aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
enddo
enddo
enddo
@ -1184,9 +1186,9 @@ subroutine test_fit_coef_A1()
allocate(A2(ao_num,ao_num,ao_num,ao_num))
call dgemm( "N", "T", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp(1,1,1), ao_num*ao_num, tmp(1,1,1), ao_num*ao_num &
, tmp1(1,1,1), ao_num*ao_num, tmp2(1,1,1), ao_num*ao_num &
, 0.d0, A2(1,1,1,1), ao_num*ao_num)
deallocate(tmp)
deallocate(tmp1, tmp2)
call wall_time(t2)
print*, ' WALL TIME FOR A2 (min) =', (t2-t1)/60.d0
@ -1238,6 +1240,7 @@ subroutine test_fit_coef_inv()
double precision, allocatable :: A1(:,:), A1_inv(:,:), A1_tmp(:,:)
double precision, allocatable :: A2(:,:,:,:), tmp(:,:,:), A2_inv(:,:,:,:)
double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:), A2_tmp(:,:,:,:)
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:,:)
cutoff_svd = 5d-8
@ -1286,16 +1289,17 @@ subroutine test_fit_coef_inv()
call wall_time(t1)
allocate(tmp(n_points_final_grid,ao_num,ao_num))
allocate(tmp1(n_points_final_grid,ao_num,ao_num), tmp2(n_points_final_grid,ao_num,ao_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, ipoint) &
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp)
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp1, tmp2)
!$OMP DO COLLAPSE(2)
do j = 1, ao_num
do i = 1, ao_num
do ipoint = 1, n_points_final_grid
tmp(ipoint,i,j) = dsqrt(final_weight_at_r_vector(ipoint)) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
tmp1(ipoint,i,j) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
tmp2(ipoint,i,j) = aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
enddo
enddo
enddo
@ -1304,11 +1308,11 @@ subroutine test_fit_coef_inv()
allocate(A2(ao_num,ao_num,ao_num,ao_num))
call dgemm( "T", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp(1,1,1), n_points_final_grid, tmp(1,1,1), n_points_final_grid &
call dgemm( "T", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp1(1,1,1), n_points_final_grid, tmp2(1,1,1), n_points_final_grid &
, 0.d0, A2(1,1,1,1), ao_num*ao_num)
deallocate(tmp)
deallocate(tmp1, tmp2)
call wall_time(t2)
print*, ' WALL TIME FOR A2 (min) =', (t2-t1)/60.d0

1069
plugins/local/non_hermit_dav/biorthog.irp.f
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File diff suppressed because it is too large Load Diff

118
plugins/local/non_hermit_dav/lapack_diag_non_hermit.irp.f
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@ -273,60 +273,6 @@ end
! ---
subroutine lapack_diag_non_sym_right(n, A, WR, WI, VR)
implicit none
integer, intent(in) :: n
double precision, intent(in) :: A(n,n)
double precision, intent(out) :: WR(n), WI(n), VR(n,n)
integer :: i, lda, ldvl, ldvr, LWORK, INFO
double precision, allocatable :: Atmp(:,:), WORK(:), VL(:,:)
lda = n
ldvl = 1
ldvr = n
allocate( Atmp(n,n), VL(1,1) )
Atmp(1:n,1:n) = A(1:n,1:n)
allocate(WORK(1))
LWORK = -1
call dgeev('N', 'V', n, Atmp, lda, WR, WI, VL, ldvl, VR, ldvr, WORK, LWORK, INFO)
if(INFO.gt.0)then
print*,'dgeev failed !!',INFO
stop
endif
LWORK = max(int(WORK(1)), 1) ! this is the optimal size of WORK
deallocate(WORK)
allocate(WORK(LWORK))
! Actual diagonalization
call dgeev('N', 'V', n, Atmp, lda, WR, WI, VL, ldvl, VR, ldvr, WORK, LWORK, INFO)
if(INFO.ne.0) then
print*,'dgeev failed !!', INFO
stop
endif
deallocate(Atmp, WORK, VL)
! print *, ' JOBL = F'
! print *, ' eigenvalues'
! do i = 1, n
! write(*, '(1000(F16.10,X))') WR(i), WI(i)
! enddo
! print *, ' right eigenvect'
! do i = 1, n
! write(*, '(1000(F16.10,X))') VR(:,i)
! enddo
end
! ---
subroutine non_hrmt_real_diag(n, A, leigvec, reigvec, n_real_eigv, eigval)
BEGIN_DOC
@ -1780,70 +1726,6 @@ end
! ---
subroutine check_weighted_biorthog(n, m, W, Vl, Vr, thr_d, thr_nd, accu_d, accu_nd, S, stop_ifnot)
implicit none
integer, intent(in) :: n, m
double precision, intent(in) :: Vl(n,m), Vr(n,m), W(n,n)
double precision, intent(in) :: thr_d, thr_nd
logical, intent(in) :: stop_ifnot
double precision, intent(out) :: accu_d, accu_nd, S(m,m)
integer :: i, j
double precision, allocatable :: SS(:,:), tmp(:,:)
print *, ' check weighted bi-orthogonality'
! ---
allocate(tmp(m,n))
call dgemm( 'T', 'N', m, n, n, 1.d0 &
, Vl, size(Vl, 1), W, size(W, 1) &
, 0.d0, tmp, size(tmp, 1) )
call dgemm( 'N', 'N', m, m, n, 1.d0 &
, tmp, size(tmp, 1), Vr, size(Vr, 1) &
, 0.d0, S, size(S, 1) )
deallocate(tmp)
!print *, ' overlap matrix:'
!do i = 1, m
! write(*,'(1000(F16.10,X))') S(i,:)
!enddo
accu_d = 0.d0
accu_nd = 0.d0
do i = 1, m
do j = 1, m
if(i==j) then
accu_d = accu_d + dabs(S(i,i))
else
accu_nd = accu_nd + S(j,i) * S(j,i)
endif
enddo
enddo
accu_nd = dsqrt(accu_nd)
print *, ' accu_nd = ', accu_nd
print *, ' accu_d = ', dabs(accu_d-dble(m))/dble(m)
! ---
if( stop_ifnot .and. ((accu_nd .gt. thr_nd) .or. dabs(accu_d-dble(m))/dble(m) .gt. thr_d) ) then
print *, ' non bi-orthogonal vectors !'
print *, ' accu_nd = ', accu_nd
print *, ' accu_d = ', dabs(accu_d-dble(m))/dble(m)
!print *, ' overlap matrix:'
!do i = 1, m
! write(*,'(1000(F16.10,X))') S(i,:)
!enddo
stop
endif
end
! ---
subroutine check_biorthog(n, m, Vl, Vr, accu_d, accu_nd, S, thr_d, thr_nd, stop_ifnot)
implicit none

670
plugins/local/non_hermit_dav/new_routines.irp.f
View File

@ -1,670 +0,0 @@
subroutine non_hrmt_diag_split_degen_bi_orthog(n, A, leigvec, reigvec, n_real_eigv, eigval)
BEGIN_DOC
!
! routine which returns the sorted REAL EIGENVALUES ONLY and corresponding LEFT/RIGHT eigenvetors
!
! of a non hermitian matrix A(n,n)
!
! n_real_eigv is the number of real eigenvalues, which might be smaller than the dimension "n"
!
END_DOC
implicit none
integer, intent(in) :: n
double precision, intent(in) :: A(n,n)
integer, intent(out) :: n_real_eigv
double precision, intent(out) :: reigvec(n,n), leigvec(n,n), eigval(n)
double precision, allocatable :: reigvec_tmp(:,:), leigvec_tmp(:,:)
integer :: i, j, n_degen,k , iteration
double precision :: shift_current
double precision :: r,thr,accu_d, accu_nd
integer, allocatable :: iorder_origin(:),iorder(:)
double precision, allocatable :: WR(:), WI(:), Vl(:,:), VR(:,:),S(:,:)
double precision, allocatable :: Aw(:,:),diag_elem(:),A_save(:,:)
double precision, allocatable :: im_part(:),re_part(:)
double precision :: accu,thr_cut, thr_norm=1d0
thr_cut = 1.d-15
print*,'Computing the left/right eigenvectors ...'
print*,'Using the degeneracy splitting algorithm'
! initialization
shift_current = 1.d-15
iteration = 0
print*,'***** iteration = ',iteration
! pre-processing the matrix :: sorting by diagonal elements
allocate(reigvec_tmp(n,n), leigvec_tmp(n,n))
allocate(diag_elem(n),iorder_origin(n),A_save(n,n))
! print*,'Aw'
do i = 1, n
iorder_origin(i) = i
diag_elem(i) = A(i,i)
! write(*,'(100(F16.10,X))')A(:,i)
enddo
call dsort(diag_elem, iorder_origin, n)
do i = 1, n
do j = 1, n
A_save(j,i) = A(iorder_origin(j),iorder_origin(i))
enddo
enddo
allocate(WR(n), WI(n), VL(n,n), VR(n,n), Aw(n,n))
allocate(im_part(n),iorder(n))
allocate( S(n,n) )
Aw = A_save
call cancel_small_elmts(aw,n,thr_cut)
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
do i = 1, n
im_part(i) = -dabs(WI(i))
iorder(i) = i
enddo
call dsort(im_part, iorder, n)
n_real_eigv = 0
do i = 1, n
if(dabs(WI(i)).lt.1.d-20)then
n_real_eigv += 1
else
! print*,'Found an imaginary component to eigenvalue'
! print*,'Re(i) + Im(i)',WR(i),WI(i)
endif
enddo
if(n_real_eigv.ne.n)then
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
print*,'Splitting the degeneracies by ',shift_current
else
print*,'All eigenvalues are real !'
endif
do while(n_real_eigv.ne.n)
iteration += 1
print*,'***** iteration = ',iteration
if(shift_current.gt.1.d-3)then
print*,'shift_current > 1.d-3 !!'
print*,'Your matrix intrinsically contains complex eigenvalues'
stop
endif
Aw = A_save
call cancel_small_elmts(Aw,n,thr_cut)
call split_matrix_degen(Aw,n,shift_current)
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
n_real_eigv = 0
do i = 1, n
if(dabs(WI(i)).lt.1.d-20)then
n_real_eigv+= 1
else
! print*,'Found an imaginary component to eigenvalue'
! print*,'Re(i) + Im(i)',WR(i),WI(i)
endif
enddo
if(n_real_eigv.ne.n)then
do i = 1, n
im_part(i) = -dabs(WI(i))
iorder(i) = i
enddo
call dsort(im_part, iorder, n)
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
print*,'Splitting the degeneracies by ',shift_current
else
print*,'All eigenvalues are real !'
endif
enddo
!!!!!!!!!!!!!!!! SORTING THE EIGENVALUES
do i = 1, n
eigval(i) = WR(i)
iorder(i) = i
enddo
call dsort(eigval,iorder,n)
do i = 1, n
! print*,'eigval(i) = ',eigval(i)
reigvec_tmp(:,i) = VR(:,iorder(i))
leigvec_tmp(:,i) = Vl(:,iorder(i))
enddo
!!! ONCE ALL EIGENVALUES ARE REAL ::: CHECK BI-ORTHONORMALITY
! check bi-orthogonality
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print *, ' '
print *, ' bi-orthogonality: not imposed yet'
print *, ' '
print *, ' '
print *, ' orthog between degen eigenvect'
print *, ' '
double precision, allocatable :: S_nh_inv_half(:,:)
allocate(S_nh_inv_half(n,n))
logical :: complex_root
deallocate(S_nh_inv_half)
call impose_orthog_degen_eigvec(n, eigval, reigvec_tmp)
call impose_orthog_degen_eigvec(n, eigval, leigvec_tmp)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
call impose_biorthog_qr(n, n, leigvec_tmp, reigvec_tmp, S)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
print*,'Must be a deep problem ...'
stop
endif
endif
endif
!! EIGENVECTORS SORTED AND BI-ORTHONORMAL
do i = 1, n
do j = 1, n
VR(iorder_origin(j),i) = reigvec_tmp(j,i)
VL(iorder_origin(j),i) = leigvec_tmp(j,i)
enddo
enddo
!! RECOMPUTING THE EIGENVALUES
eigval = 0.d0
do i = 1, n
iorder(i) = i
accu = 0.d0
do j = 1, n
accu += VL(j,i) * VR(j,i)
do k = 1, n
eigval(i) += VL(j,i) * A(j,k) * VR(k,i)
enddo
enddo
eigval(i) *= 1.d0/accu
! print*,'eigval(i) = ',eigval(i)
enddo
!! RESORT JUST TO BE SURE
call dsort(eigval, iorder, n)
do i = 1, n
do j = 1, n
reigvec(j,i) = VR(j,iorder(i))
leigvec(j,i) = VL(j,iorder(i))
enddo
enddo
print*,'Checking for final reigvec/leigvec'
shift_current = max(1.d-10,shift_current)
print*,'Thr for eigenvectors = ',shift_current
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, shift_current, thr_norm, .false.)
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'Something went wrong in non_hrmt_diag_split_degen_bi_orthog'
print*,'Eigenvectors are not bi orthonormal ..'
print*,'accu_nd = ',accu_nd
stop
endif
end
subroutine non_hrmt_diag_split_degen_s_inv_half(n, A, leigvec, reigvec, n_real_eigv, eigval)
BEGIN_DOC
!
! routine which returns the sorted REAL EIGENVALUES ONLY and corresponding LEFT/RIGHT eigenvetors
!
! of a non hermitian matrix A(n,n)
!
! n_real_eigv is the number of real eigenvalues, which might be smaller than the dimension "n"
!
END_DOC
implicit none
integer, intent(in) :: n
double precision, intent(in) :: A(n,n)
integer, intent(out) :: n_real_eigv
double precision, intent(out) :: reigvec(n,n), leigvec(n,n), eigval(n)
double precision, allocatable :: reigvec_tmp(:,:), leigvec_tmp(:,:)
integer :: i, j, n_degen,k , iteration
double precision :: shift_current
double precision :: r,thr,accu_d, accu_nd
integer, allocatable :: iorder_origin(:),iorder(:)
double precision, allocatable :: WR(:), WI(:), Vl(:,:), VR(:,:),S(:,:)
double precision, allocatable :: Aw(:,:),diag_elem(:),A_save(:,:)
double precision, allocatable :: im_part(:),re_part(:)
double precision :: accu,thr_cut, thr_norm=1.d0
double precision, allocatable :: S_nh_inv_half(:,:)
logical :: complex_root
thr_cut = 1.d-15
print*,'Computing the left/right eigenvectors ...'
print*,'Using the degeneracy splitting algorithm'
! initialization
shift_current = 1.d-15
iteration = 0
print*,'***** iteration = ',iteration
! pre-processing the matrix :: sorting by diagonal elements
allocate(reigvec_tmp(n,n), leigvec_tmp(n,n))
allocate(diag_elem(n),iorder_origin(n),A_save(n,n))
! print*,'Aw'
do i = 1, n
iorder_origin(i) = i
diag_elem(i) = A(i,i)
! write(*,'(100(F16.10,X))')A(:,i)
enddo
call dsort(diag_elem, iorder_origin, n)
do i = 1, n
do j = 1, n
A_save(j,i) = A(iorder_origin(j),iorder_origin(i))
enddo
enddo
allocate(WR(n), WI(n), VL(n,n), VR(n,n), Aw(n,n))
allocate(im_part(n),iorder(n))
allocate( S(n,n) )
allocate(S_nh_inv_half(n,n))
Aw = A_save
call cancel_small_elmts(aw,n,thr_cut)
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
do i = 1, n
im_part(i) = -dabs(WI(i))
iorder(i) = i
enddo
call dsort(im_part, iorder, n)
n_real_eigv = 0
do i = 1, n
if(dabs(WI(i)).lt.1.d-20)then
n_real_eigv += 1
else
! print*,'Found an imaginary component to eigenvalue'
! print*,'Re(i) + Im(i)',WR(i),WI(i)
endif
enddo
if(n_real_eigv.ne.n)then
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
print*,'Splitting the degeneracies by ',shift_current
else
print*,'All eigenvalues are real !'
endif
do while(n_real_eigv.ne.n)
iteration += 1
print*,'***** iteration = ',iteration
if(shift_current.gt.1.d-3)then
print*,'shift_current > 1.d-3 !!'
print*,'Your matrix intrinsically contains complex eigenvalues'
stop
endif
Aw = A_save
! thr_cut = shift_current
call cancel_small_elmts(Aw,n,thr_cut)
call split_matrix_degen(Aw,n,shift_current)
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
n_real_eigv = 0
do i = 1, n
if(dabs(WI(i)).lt.1.d-20)then
n_real_eigv+= 1
else
! print*,'Found an imaginary component to eigenvalue'
! print*,'Re(i) + Im(i)',WR(i),WI(i)
endif
enddo
if(n_real_eigv.ne.n)then
do i = 1, n
im_part(i) = -dabs(WI(i))
iorder(i) = i
enddo
call dsort(im_part, iorder, n)
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
print*,'Splitting the degeneracies by ',shift_current
else
print*,'All eigenvalues are real !'
endif
enddo
!!!!!!!!!!!!!!!! SORTING THE EIGENVALUES
do i = 1, n
eigval(i) = WR(i)
iorder(i) = i
enddo
call dsort(eigval,iorder,n)
do i = 1, n
! print*,'eigval(i) = ',eigval(i)
reigvec_tmp(:,i) = VR(:,iorder(i))
leigvec_tmp(:,i) = Vl(:,iorder(i))
enddo
!!! ONCE ALL EIGENVALUES ARE REAL ::: CHECK BI-ORTHONORMALITY
! check bi-orthogonality
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print *, ' '
print *, ' bi-orthogonality: not imposed yet'
if(complex_root) then
print *, ' '
print *, ' '
print *, ' orthog between degen eigenvect'
print *, ' '
! bi-orthonormalization using orthogonalization of left, right and then QR between left and right
call impose_orthog_degen_eigvec(n, eigval, reigvec_tmp) ! orthogonalization of reigvec
call impose_orthog_degen_eigvec(n, eigval, leigvec_tmp) ! orthogonalization of leigvec
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ', accu_nd
call get_inv_half_nonsymmat_diago(S, n, S_nh_inv_half, complex_root)
if(complex_root)then
call impose_biorthog_qr(n, n, leigvec_tmp, reigvec_tmp, S) ! bi-orthonormalization using QR
else
print*,'S^{-1/2} exists !!'
call bi_ortho_s_inv_half(n,leigvec_tmp,reigvec_tmp,S_nh_inv_half) ! use of S^{-1/2} bi-orthonormalization
endif
endif
else ! the matrix S^{-1/2} exists
print*,'S^{-1/2} exists !!'
call bi_ortho_s_inv_half(n,leigvec_tmp,reigvec_tmp,S_nh_inv_half) ! use of S^{-1/2} bi-orthonormalization
endif
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
print*,'Must be a deep problem ...'
stop
endif
endif
!! EIGENVECTORS SORTED AND BI-ORTHONORMAL
do i = 1, n
do j = 1, n
VR(iorder_origin(j),i) = reigvec_tmp(j,i)
VL(iorder_origin(j),i) = leigvec_tmp(j,i)
enddo
enddo
!! RECOMPUTING THE EIGENVALUES
eigval = 0.d0
do i = 1, n
iorder(i) = i
accu = 0.d0
do j = 1, n
accu += VL(j,i) * VR(j,i)
do k = 1, n
eigval(i) += VL(j,i) * A(j,k) * VR(k,i)
enddo
enddo
eigval(i) *= 1.d0/accu
! print*,'eigval(i) = ',eigval(i)
enddo
!! RESORT JUST TO BE SURE
call dsort(eigval, iorder, n)
do i = 1, n
do j = 1, n
reigvec(j,i) = VR(j,iorder(i))
leigvec(j,i) = VL(j,iorder(i))
enddo
enddo
print*,'Checking for final reigvec/leigvec'
shift_current = max(1.d-10,shift_current)
print*,'Thr for eigenvectors = ',shift_current
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, shift_current, thr_norm, .false.)
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'Something went wrong in non_hrmt_diag_split_degen_bi_orthog'
print*,'Eigenvectors are not bi orthonormal ..'
print*,'accu_nd = ',accu_nd
stop
endif
end
subroutine non_hrmt_fock_mat(n, A, leigvec, reigvec, n_real_eigv, eigval)
BEGIN_DOC
!
! routine returning the eigenvalues and left/right eigenvectors of the TC fock matrix
!
END_DOC
implicit none
integer, intent(in) :: n
double precision, intent(in) :: A(n,n)
integer, intent(out) :: n_real_eigv
double precision, intent(out) :: reigvec(n,n), leigvec(n,n), eigval(n)
double precision, allocatable :: reigvec_tmp(:,:), leigvec_tmp(:,:)
integer :: i, j, n_degen,k , iteration
double precision :: shift_current
double precision :: r,thr,accu_d, accu_nd
integer, allocatable :: iorder_origin(:),iorder(:)
double precision, allocatable :: WR(:), WI(:), Vl(:,:), VR(:,:),S(:,:)
double precision, allocatable :: Aw(:,:),diag_elem(:),A_save(:,:)
double precision, allocatable :: im_part(:),re_part(:)
double precision :: accu,thr_cut
double precision, allocatable :: S_nh_inv_half(:,:)
logical :: complex_root
double precision :: thr_norm=1d0
thr_cut = 1.d-15
print*,'Computing the left/right eigenvectors ...'
print*,'Using the degeneracy splitting algorithm'
! initialization
shift_current = 1.d-15
iteration = 0
print*,'***** iteration = ',iteration
! pre-processing the matrix :: sorting by diagonal elements
allocate(reigvec_tmp(n,n), leigvec_tmp(n,n))
allocate(diag_elem(n),iorder_origin(n),A_save(n,n))
! print*,'Aw'
do i = 1, n
iorder_origin(i) = i
diag_elem(i) = A(i,i)
! write(*,'(100(F16.10,X))')A(:,i)
enddo
call dsort(diag_elem, iorder_origin, n)
do i = 1, n
do j = 1, n
A_save(j,i) = A(iorder_origin(j),iorder_origin(i))
enddo
enddo
allocate(WR(n), WI(n), VL(n,n), VR(n,n), Aw(n,n))
allocate(im_part(n),iorder(n))
allocate( S(n,n) )
allocate(S_nh_inv_half(n,n))
Aw = A_save
call cancel_small_elmts(aw,n,thr_cut)
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
do i = 1, n
im_part(i) = -dabs(WI(i))
iorder(i) = i
enddo
call dsort(im_part, iorder, n)
n_real_eigv = 0
do i = 1, n
if(dabs(WI(i)).lt.1.d-20)then
n_real_eigv += 1
else
! print*,'Found an imaginary component to eigenvalue'
! print*,'Re(i) + Im(i)',WR(i),WI(i)
endif
enddo
if(n_real_eigv.ne.n)then
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
print*,'Splitting the degeneracies by ',shift_current
else
print*,'All eigenvalues are real !'
endif
do while(n_real_eigv.ne.n)
iteration += 1
print*,'***** iteration = ',iteration
if(shift_current.gt.1.d-3)then
print*,'shift_current > 1.d-3 !!'
print*,'Your matrix intrinsically contains complex eigenvalues'
stop
endif
Aw = A_save
! thr_cut = shift_current
call cancel_small_elmts(Aw,n,thr_cut)
call split_matrix_degen(Aw,n,shift_current)
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
n_real_eigv = 0
do i = 1, n
if(dabs(WI(i)).lt.1.d-20)then
n_real_eigv+= 1
else
! print*,'Found an imaginary component to eigenvalue'
! print*,'Re(i) + Im(i)',WR(i),WI(i)
endif
enddo
if(n_real_eigv.ne.n)then
do i = 1, n
im_part(i) = -dabs(WI(i))
iorder(i) = i
enddo
call dsort(im_part, iorder, n)
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
print*,'Splitting the degeneracies by ',shift_current
else
print*,'All eigenvalues are real !'
endif
enddo
!!!!!!!!!!!!!!!! SORTING THE EIGENVALUES
do i = 1, n
eigval(i) = WR(i)
iorder(i) = i
enddo
call dsort(eigval,iorder,n)
do i = 1, n
! print*,'eigval(i) = ',eigval(i)
reigvec_tmp(:,i) = VR(:,iorder(i))
leigvec_tmp(:,i) = Vl(:,iorder(i))
enddo
!!! ONCE ALL EIGENVALUES ARE REAL ::: CHECK BI-ORTHONORMALITY
! check bi-orthogonality
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print *, ' '
print *, ' bi-orthogonality: not imposed yet'
print *, ' '
print *, ' '
print *, ' Using impose_unique_biorthog_degen_eigvec'
print *, ' '
! bi-orthonormalization using orthogonalization of left, right and then QR between left and right
call impose_unique_biorthog_degen_eigvec(n, eigval, mo_coef, leigvec_tmp, reigvec_tmp)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print*,'accu_nd = ',accu_nd
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
call get_inv_half_nonsymmat_diago(S, n, S_nh_inv_half,complex_root)
if(complex_root)then
print*,'S^{-1/2} does not exits, using QR bi-orthogonalization'
call impose_biorthog_qr(n, n, leigvec_tmp, reigvec_tmp, S) ! bi-orthonormalization using QR
else
print*,'S^{-1/2} exists !!'
call bi_ortho_s_inv_half(n,leigvec_tmp,reigvec_tmp,S_nh_inv_half) ! use of S^{-1/2} bi-orthonormalization
endif
endif
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
print*,'Must be a deep problem ...'
stop
endif
endif
!! EIGENVECTORS SORTED AND BI-ORTHONORMAL
do i = 1, n
do j = 1, n
VR(iorder_origin(j),i) = reigvec_tmp(j,i)
VL(iorder_origin(j),i) = leigvec_tmp(j,i)
enddo
enddo
!! RECOMPUTING THE EIGENVALUES
eigval = 0.d0
do i = 1, n
iorder(i) = i
accu = 0.d0
do j = 1, n
accu += VL(j,i) * VR(j,i)
do k = 1, n
eigval(i) += VL(j,i) * A(j,k) * VR(k,i)
enddo
enddo
eigval(i) *= 1.d0/accu
! print*,'eigval(i) = ',eigval(i)
enddo
!! RESORT JUST TO BE SURE
call dsort(eigval, iorder, n)
do i = 1, n
do j = 1, n
reigvec(j,i) = VR(j,iorder(i))
leigvec(j,i) = VL(j,iorder(i))
enddo
enddo
print*,'Checking for final reigvec/leigvec'
shift_current = max(1.d-10,shift_current)
print*,'Thr for eigenvectors = ',shift_current
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, shift_current, thr_norm, .false.)
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'Something went wrong in non_hrmt_diag_split_degen_bi_orthog'
print*,'Eigenvectors are not bi orthonormal ..'
print*,'accu_nd = ',accu_nd
stop
endif
end

8
plugins/local/ortho_three_e_ints/mu_j_ints_usual_mos.irp.f
View File

@ -183,11 +183,3 @@ BEGIN_PROVIDER [ double precision, x_W_ij_erf_rk, ( n_points_final_grid,3,mo_num
END_PROVIDER
BEGIN_PROVIDER [ double precision, sqrt_weight_at_r, (n_points_final_grid)]
implicit none
integer :: ipoint
do ipoint = 1, n_points_final_grid
sqrt_weight_at_r(ipoint) = dsqrt(final_weight_at_r_vector(ipoint))
enddo
END_PROVIDER

11
plugins/local/tc_bi_ortho/EZFIO.cfg
View File

@ -9,3 +9,14 @@ interface: ezfio
doc: Coefficients for the right wave function
type: double precision
size: (determinants.n_det,determinants.n_states)
[tc_gs_energy]
type: Threshold
doc: TC GS Energy
interface: ezfio
[tc_gs_var]
type: Threshold
doc: TC GS VAR
interface: ezfio

30
plugins/local/tc_bi_ortho/print_tc_energy.irp.f
View File

@ -6,18 +6,9 @@ program print_tc_energy
implicit none
print *, 'Hello world'
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
read_wf = .True.
touch read_wf
PROVIDE j2e_type
PROVIDE j1e_type
PROVIDE env_type
@ -26,6 +17,27 @@ program print_tc_energy
print *, ' j1e_type = ', j1e_type
print *, ' env_type = ', env_type
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call write_int(6, my_n_pt_r_grid, 'radial external grid over')
call write_int(6, my_n_pt_a_grid, 'angular external grid over')
if(tc_integ_type .eq. "numeric") then
my_extra_grid_becke = .True.
PROVIDE tc_grid2_a tc_grid2_r
my_n_pt_r_extra_grid = tc_grid2_r
my_n_pt_a_extra_grid = tc_grid2_a
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
call write_int(6, my_n_pt_r_extra_grid, 'radial internal grid over')
call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
endif
call write_tc_energy()
end

5
plugins/local/tc_bi_ortho/print_tc_var.irp.f
View File

@ -6,7 +6,8 @@ program print_tc_var
implicit none
print *, 'Hello world'
print *, ' TC VAR is available only for HF REF WF'
print *, ' DO NOT FORGET TO RUN A CISD CALCULATION BEF'
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
@ -17,7 +18,7 @@ program print_tc_var
read_wf = .True.
touch read_wf
call write_tc_var()
call write_tc_gs_var_HF()
end

8
plugins/local/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.f
View File

@ -38,9 +38,9 @@ subroutine main()
call ezfio_has_cisd_energy(exists)
if(.not.exists) then
call ezfio_has_tc_scf_bitc_energy(exists)
call ezfio_has_tc_scf_tcscf_energy(exists)
if(exists) then
call ezfio_get_tc_scf_bitc_energy(e_ref)
call ezfio_get_tc_scf_tcscf_energy(e_ref)
endif
else
@ -59,7 +59,7 @@ subroutine main()
close(iunit)
end subroutine main
end
! --
@ -89,7 +89,7 @@ subroutine write_lr_spindeterminants()
call ezfio_set_spindeterminants_psi_left_coef_matrix_values(buffer)
deallocate(buffer)
end subroutine write_lr_spindeterminants
end
! ---

89
plugins/local/tc_bi_ortho/tc_utils.irp.f
View File

@ -2,12 +2,67 @@
subroutine write_tc_energy()
implicit none
integer :: i, j, k
double precision :: hmono, htwoe, hthree, htot
double precision :: E_TC, O_TC
double precision :: E_1e, E_2e, E_3e
integer :: i, j, k
double precision :: hmono, htwoe, hthree, htot
double precision :: E_TC, O_TC
double precision :: E_1e, E_2e, E_3e
double precision, allocatable :: E_TC_tmp(:), E_1e_tmp(:), E_2e_tmp(:), E_3e_tmp(:)
do k = 1, n_states
! GS
! ---
allocate(E_TC_tmp(N_det), E_1e_tmp(N_det), E_2e_tmp(N_det), E_3e_tmp(N_det))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE(i, j, hmono, htwoe, hthree, htot) &
!$OMP SHARED(N_det, psi_det, N_int, psi_l_coef_bi_ortho, psi_r_coef_bi_ortho, &
!$OMP E_TC_tmp, E_1e_tmp, E_2e_tmp, E_3e_tmp)
!$OMP DO
do i = 1, N_det
E_TC_tmp(i) = 0.d0
E_1e_tmp(i) = 0.d0
E_2e_tmp(i) = 0.d0
E_3e_tmp(i) = 0.d0
do j = 1, N_det
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
E_TC_tmp(i) = E_TC_tmp(i) + psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * htot
E_1e_tmp(i) = E_1e_tmp(i) + psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * hmono
E_2e_tmp(i) = E_2e_tmp(i) + psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * htwoe
E_3e_tmp(i) = E_3e_tmp(i) + psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * hthree
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
E_1e = 0.d0
E_2e = 0.d0
E_3e = 0.d0
E_TC = 0.d0
O_TC = 0.d0
do i = 1, N_det
E_1e = E_1e + E_1e_tmp(i)
E_2e = E_2e + E_2e_tmp(i)
E_3e = E_3e + E_3e_tmp(i)
E_TC = E_TC + E_TC_tmp(i)
O_TC = O_TC + psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(i,1)
enddo
print *, ' state :', 1
print *, " E_TC = ", E_TC / O_TC
print *, " E_1e = ", E_1e / O_TC
print *, " E_2e = ", E_2e / O_TC
print *, " E_3e = ", E_3e / O_TC
print *, " O_TC = ", O_TC
call ezfio_set_tc_bi_ortho_tc_gs_energy(E_TC/O_TC)
! ---
! ES
! ---
do k = 2, n_states
E_TC = 0.d0
E_1e = 0.d0
@ -37,6 +92,8 @@ subroutine write_tc_energy()
enddo
deallocate(E_TC_tmp, E_1e_tmp, E_2e_tmp, E_3e_tmp)
end
! ---
@ -66,3 +123,25 @@ end
! ---
subroutine write_tc_gs_var_HF()
implicit none
integer :: i, j, k
double precision :: hmono, htwoe, hthree, htot
double precision :: SIGMA_TC
SIGMA_TC = 0.d0
do j = 2, N_det
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,1), N_int, hmono, htwoe, hthree, htot)
SIGMA_TC = SIGMA_TC + htot * htot
enddo
print *, " SIGMA_TC = ", SIGMA_TC
call ezfio_set_tc_bi_ortho_tc_gs_var(SIGMA_TC)
end
! ---

4
plugins/local/tc_scf/EZFIO.cfg
View File

@ -1,6 +1,6 @@
[bitc_energy]
[tcscf_energy]
type: Threshold
doc: Energy bi-tc HF
doc: TC-SCF ENERGY
interface: ezfio
[converged_tcscf]

75
plugins/local/tc_scf/combine_lr_tcscf.irp.f
View File

@ -1,75 +0,0 @@
! ---
program combine_lr_tcscf
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
implicit none
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
bi_ortho = .True.
touch bi_ortho
call comb_orbitals()
end
! ---
subroutine comb_orbitals()
implicit none
integer :: i, m, n, nn, mm
double precision :: accu_d, accu_nd
double precision, allocatable :: R(:,:), L(:,:), Rnew(:,:), tmp(:,:), S(:,:)
n = ao_num
m = mo_num
nn = elec_alpha_num
mm = m - nn
allocate(L(n,m), R(n,m), Rnew(n,m), S(m,m))
L = mo_l_coef
R = mo_r_coef
call check_weighted_biorthog(n, m, ao_overlap, L, R, accu_d, accu_nd, S, .true.)
allocate(tmp(n,nn))
do i = 1, nn
tmp(1:n,i) = R(1:n,i)
enddo
call impose_weighted_orthog_svd(n, nn, ao_overlap, tmp)
do i = 1, nn
Rnew(1:n,i) = tmp(1:n,i)
enddo
deallocate(tmp)
allocate(tmp(n,mm))
do i = 1, mm
tmp(1:n,i) = L(1:n,i+nn)
enddo
call impose_weighted_orthog_svd(n, mm, ao_overlap, tmp)
do i = 1, mm
Rnew(1:n,i+nn) = tmp(1:n,i)
enddo
deallocate(tmp)
call check_weighted_biorthog(n, m, ao_overlap, Rnew, Rnew, accu_d, accu_nd, S, .true.)
mo_r_coef = Rnew
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
deallocate(L, R, Rnew, S)
end subroutine comb_orbitals
! ---

96
plugins/local/tc_scf/diago_vartcfock.irp.f
View File

@ -1,96 +0,0 @@
! ---
BEGIN_PROVIDER [ double precision, fock_vartc_eigvec_mo, (mo_num, mo_num)]
implicit none
integer :: i, j
integer :: liwork, lwork, n, info
integer, allocatable :: iwork(:)
double precision, allocatable :: work(:), F(:,:), F_save(:,:)
double precision, allocatable :: diag(:)
PROVIDE mo_r_coef
PROVIDE Fock_matrix_vartc_mo_tot
allocate( F(mo_num,mo_num), F_save(mo_num,mo_num) )
allocate (diag(mo_num) )
do j = 1, mo_num
do i = 1, mo_num
F(i,j) = Fock_matrix_vartc_mo_tot(i,j)
enddo
enddo
! Insert level shift here
do i = elec_beta_num+1, elec_alpha_num
F(i,i) += 0.5d0 * level_shift_tcscf
enddo
do i = elec_alpha_num+1, mo_num
F(i,i) += level_shift_tcscf
enddo
n = mo_num
lwork = 1+6*n + 2*n*n
liwork = 3 + 5*n
allocate(work(lwork))
allocate(iwork(liwork) )
lwork = -1
liwork = -1
F_save = F
call dsyevd('V', 'U', mo_num, F, size(F, 1), diag, work, lwork, iwork, liwork, info)
if (info /= 0) then
print *, irp_here//' DSYEVD failed : ', info
stop 1
endif
lwork = int(work(1))
liwork = iwork(1)
deallocate(iwork)
deallocate(work)
allocate(work(lwork))
allocate(iwork(liwork) )
call dsyevd('V', 'U', mo_num, F, size(F, 1), diag, work, lwork, iwork, liwork, info)
deallocate(iwork)
if (info /= 0) then
F = F_save
call dsyev('V', 'L', mo_num, F, size(F, 1), diag, work, lwork, info)
if (info /= 0) then
print *, irp_here//' DSYEV failed : ', info
stop 1
endif
endif
do i = 1, mo_num
do j = 1, mo_num
fock_vartc_eigvec_mo(j,i) = F(j,i)
enddo
enddo
deallocate(work, F, F_save, diag)
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, fock_vartc_eigvec_ao, (ao_num, mo_num)]
implicit none
PROVIDE mo_r_coef
call dgemm( 'N', 'N', ao_num, mo_num, mo_num, 1.d0 &
, mo_r_coef, size(mo_r_coef, 1), fock_vartc_eigvec_mo, size(fock_vartc_eigvec_mo, 1) &
, 0.d0, fock_vartc_eigvec_ao, size(fock_vartc_eigvec_ao, 1))
END_PROVIDER
! ---

75
plugins/local/tc_scf/diis_tcscf.irp.f
View File

@ -91,28 +91,14 @@ BEGIN_PROVIDER [double precision, FQS_SQF_ao, (ao_num, ao_num)]
double precision, allocatable :: tmp(:,:)
double precision, allocatable :: F(:,:)
!print *, ' Providing FQS_SQF_ao ...'
!call wall_time(t0)
PROVIDE Fock_matrix_tc_ao_tot
allocate(F(ao_num,ao_num))
if(var_tc) then
do i = 1, ao_num
do j = 1, ao_num
F(j,i) = Fock_matrix_vartc_ao_tot(j,i)
enddo
do i = 1, ao_num
do j = 1, ao_num
F(j,i) = Fock_matrix_tc_ao_tot(j,i)
enddo
else
PROVIDE Fock_matrix_tc_ao_tot
do i = 1, ao_num
do j = 1, ao_num
F(j,i) = Fock_matrix_tc_ao_tot(j,i)
enddo
enddo
endif
enddo
allocate(tmp(ao_num,ao_num))
@ -140,9 +126,6 @@ BEGIN_PROVIDER [double precision, FQS_SQF_ao, (ao_num, ao_num)]
deallocate(tmp)
deallocate(F)
!call wall_time(t1)
!print *, ' Wall time for FQS_SQF_ao =', t1-t0
END_PROVIDER
! ---
@ -152,61 +135,13 @@ BEGIN_PROVIDER [double precision, FQS_SQF_mo, (mo_num, mo_num)]
implicit none
double precision :: t0, t1
!print*, ' Providing FQS_SQF_mo ...'
!call wall_time(t0)
PROVIDE mo_r_coef mo_l_coef
PROVIDE FQS_SQF_ao
call ao_to_mo_bi_ortho( FQS_SQF_ao, size(FQS_SQF_ao, 1) &
, FQS_SQF_mo, size(FQS_SQF_mo, 1) )
!call wall_time(t1)
!print*, ' Wall time for FQS_SQF_mo =', t1-t0
END_PROVIDER
! ---
! BEGIN_PROVIDER [ double precision, eigenval_Fock_tc_ao, (ao_num) ]
!&BEGIN_PROVIDER [ double precision, eigenvec_Fock_tc_ao, (ao_num,ao_num) ]
!
! BEGIN_DOC
! !
! ! Eigenvalues and eigenvectors of the Fock matrix over the ao basis
! !
! ! F' = X.T x F x X where X = ao_overlap^(-1/2)
! !
! ! F' x Cr' = Cr' x E ==> F Cr = Cr x E with Cr = X x Cr'
! ! F'.T x Cl' = Cl' x E ==> F.T Cl = Cl x E with Cl = X x Cl'
! !
! END_DOC
!
! implicit none
! double precision, allocatable :: tmp1(:,:), tmp2(:,:)
!
! ! ---
! ! Fock matrix in orthogonal basis: F' = X.T x F x X
!
! allocate(tmp1(ao_num,ao_num))
! call dgemm( 'N', 'N', ao_num, ao_num, ao_num, 1.d0 &
! , Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1), S_half_inv, size(S_half_inv, 1) &
! , 0.d0, tmp1, size(tmp1, 1) )
!
! allocate(tmp2(ao_num,ao_num))
! call dgemm( 'T', 'N', ao_num, ao_num, ao_num, 1.d0 &
! , S_half_inv, size(S_half_inv, 1), tmp1, size(tmp1, 1) &
! , 0.d0, tmp2, size(tmp2, 1) )
!
! ! ---
!
! ! Diagonalize F' to obtain eigenvectors in orthogonal basis C' and eigenvalues
! ! TODO
!
! ! Back-transform eigenvectors: C =X.C'
!
!END_PROVIDER
! ---
~

299
plugins/local/tc_scf/fock_3e_bi_ortho_cs.irp.f
View File

@ -1,299 +0,0 @@
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
implicit none
integer :: a, b, i, j, ipoint
double precision :: ti, tf
double precision :: loc_1, loc_2, loc_3
double precision, allocatable :: Okappa(:), Jkappa(:,:)
double precision, allocatable :: tmp_omp_d1(:), tmp_omp_d2(:,:)
double precision, allocatable :: tmp_1(:,:), tmp_2(:,:,:,:), tmp_22(:,:,:)
double precision, allocatable :: tmp_3(:,:,:), tmp_4(:,:,:)
PROVIDE mo_l_coef mo_r_coef
!print *, ' PROVIDING fock_3e_uhf_mo_cs ...'
!call wall_time(ti)
! ---
allocate(Jkappa(n_points_final_grid,3), Okappa(n_points_final_grid))
Jkappa = 0.d0
Okappa = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, tmp_omp_d1, tmp_omp_d2) &
!$OMP SHARED (n_points_final_grid, elec_beta_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, Okappa, Jkappa)
allocate(tmp_omp_d2(n_points_final_grid,3), tmp_omp_d1(n_points_final_grid))
tmp_omp_d2 = 0.d0
tmp_omp_d1 = 0.d0
!$OMP DO
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_omp_d2(ipoint,1) += int2_grad1_u12_bimo_t(ipoint,1,i,i)
tmp_omp_d2(ipoint,2) += int2_grad1_u12_bimo_t(ipoint,2,i,i)
tmp_omp_d2(ipoint,3) += int2_grad1_u12_bimo_t(ipoint,3,i,i)
tmp_omp_d1(ipoint) += mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do ipoint = 1, n_points_final_grid
Jkappa(ipoint,1) += tmp_omp_d2(ipoint,1)
Jkappa(ipoint,2) += tmp_omp_d2(ipoint,2)
Jkappa(ipoint,3) += tmp_omp_d2(ipoint,3)
Okappa(ipoint) += tmp_omp_d1(ipoint)
enddo
!$OMP END CRITICAL
deallocate(tmp_omp_d2, tmp_omp_d1)
!$OMP END PARALLEL
! ---
allocate(tmp_1(n_points_final_grid,4))
do ipoint = 1, n_points_final_grid
loc_1 = 2.d0 * Okappa(ipoint)
tmp_1(ipoint,1) = loc_1 * Jkappa(ipoint,1)
tmp_1(ipoint,2) = loc_1 * Jkappa(ipoint,2)
tmp_1(ipoint,3) = loc_1 * Jkappa(ipoint,3)
tmp_1(ipoint,4) = Okappa(ipoint)
enddo
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, loc_1, tmp_omp_d2) &
!$OMP SHARED (n_points_final_grid, elec_beta_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp_1)
allocate(tmp_omp_d2(n_points_final_grid,3))
tmp_omp_d2 = 0.d0
!$OMP DO COLLAPSE(2)
do i = 1, elec_beta_num
do j = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
loc_1 = mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_omp_d2(ipoint,1) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,1,i,j)
tmp_omp_d2(ipoint,2) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,2,i,j)
tmp_omp_d2(ipoint,3) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,3,i,j)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do ipoint = 1, n_points_final_grid
tmp_1(ipoint,1) += tmp_omp_d2(ipoint,1)
tmp_1(ipoint,2) += tmp_omp_d2(ipoint,2)
tmp_1(ipoint,3) += tmp_omp_d2(ipoint,3)
enddo
!$OMP END CRITICAL
deallocate(tmp_omp_d2)
!$OMP END PARALLEL
! ---
if(tc_save_mem) then
allocate(tmp_22(n_points_final_grid,4,mo_num))
do a = 1, mo_num
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, b, i) &
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, a, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp_22)
!$OMP DO
do b = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp_22(ipoint,1,b) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,b,a)
tmp_22(ipoint,2,b) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,b,a)
tmp_22(ipoint,3,b) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,b,a)
enddo
tmp_22(:,4,b) = 0.d0
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_22(ipoint,4,b) -= final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,a) &
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,a) &
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,a) )
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemv( 'T', 4*n_points_final_grid, mo_num, -2.d0 &
, tmp_22(1,1,1), size(tmp_22, 1) * size(tmp_22, 2) &
, tmp_1(1,1), 1 &
, 0.d0, fock_3e_uhf_mo_cs(1,a), 1)
enddo
deallocate(tmp_22)
else
allocate(tmp_2(n_points_final_grid,4,mo_num,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, a, b, i) &
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp_2)
!$OMP DO COLLAPSE(2)
do a = 1, mo_num
do b = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp_2(ipoint,1,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,b,a)
tmp_2(ipoint,2,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,b,a)
tmp_2(ipoint,3,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,b,a)
enddo
tmp_2(:,4,b,a) = 0.d0
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_2(ipoint,4,b,a) -= final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,a) &
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,a) &
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,a) )
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemv( 'T', 4*n_points_final_grid, mo_num*mo_num, -2.d0 &
, tmp_2(1,1,1,1), size(tmp_2, 1) * size(tmp_2, 2) &
, tmp_1(1,1), 1 &
, 0.d0, fock_3e_uhf_mo_cs(1,1), 1)
deallocate(tmp_2)
endif
deallocate(tmp_1)
! ---
allocate(tmp_3(n_points_final_grid,5,mo_num), tmp_4(n_points_final_grid,5,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, b, loc_1, loc_2) &
!$OMP SHARED (n_points_final_grid, mo_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP final_weight_at_r_vector, Jkappa, tmp_3, tmp_4)
!$OMP DO
do b = 1, mo_num
tmp_3(:,:,b) = 0.d0
tmp_4(:,:,b) = 0.d0
do ipoint = 1, n_points_final_grid
tmp_3(ipoint,1,b) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,b)
tmp_4(ipoint,1,b) = -2.d0 * mos_r_in_r_array_transp(ipoint,b) * ( Jkappa(ipoint,1) * Jkappa(ipoint,1) &
+ Jkappa(ipoint,2) * Jkappa(ipoint,2) &
+ Jkappa(ipoint,3) * Jkappa(ipoint,3) )
tmp_4(ipoint,5,b) = mos_r_in_r_array_transp(ipoint,b)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, b, i, loc_1, loc_2) &
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, &
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP Jkappa, tmp_3, tmp_4)
!$OMP DO
do b = 1, mo_num
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i)
loc_2 = mos_r_in_r_array_transp(ipoint,i)
tmp_3(ipoint,2,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,1,b,i)
tmp_3(ipoint,3,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,2,b,i)
tmp_3(ipoint,4,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,3,b,i)
tmp_3(ipoint,5,b) += 2.d0 * loc_1 * ( Jkappa(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,b,i) &
+ Jkappa(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,b,i) &
+ Jkappa(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,b,i) )
tmp_4(ipoint,2,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b)
tmp_4(ipoint,3,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b)
tmp_4(ipoint,4,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,3,i,b)
tmp_4(ipoint,1,b) += 2.d0 * loc_2 * ( Jkappa(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,i,b) &
+ Jkappa(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,i,b) &
+ Jkappa(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,i,b) )
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, b, i, j, loc_1, loc_2, loc_3) &
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, &
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP tmp_3, tmp_4)
!$OMP DO
do b = 1, mo_num
do i = 1, elec_beta_num
do j = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j)
loc_2 = mos_r_in_r_array_transp(ipoint,b)
loc_3 = mos_r_in_r_array_transp(ipoint,i)
tmp_3(ipoint,5,b) -= loc_1 * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
tmp_4(ipoint,1,b) += ( loc_2 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) ) &
- loc_3 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,b) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,b) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,b) ) )
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
! ---
call dgemm( 'T', 'N', mo_num, mo_num, 5*n_points_final_grid, 1.d0 &
, tmp_3(1,1,1), 5*n_points_final_grid &
, tmp_4(1,1,1), 5*n_points_final_grid &
, 1.d0, fock_3e_uhf_mo_cs(1,1), mo_num)
deallocate(tmp_3, tmp_4)
deallocate(Jkappa, Okappa)
! ---
!call wall_time(tf)
!print *, ' total Wall time for fock_3e_uhf_mo_cs =', (tf - ti) / 60.d0
END_PROVIDER
! ---

536
plugins/local/tc_scf/fock_3e_bi_ortho_os.irp.f
View File

@ -1,536 +0,0 @@
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a_os, (mo_num, mo_num)]
&BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b_os, (mo_num, mo_num)]
BEGIN_DOC
!
! Open Shell part of the Fock matrix from three-electron terms
!
! WARNING :: non hermitian if bi-ortho MOS used
!
END_DOC
implicit none
integer :: a, b, i, j, ipoint
double precision :: loc_1, loc_2, loc_3, loc_4
double precision :: ti, tf
double precision, allocatable :: Okappa(:), Jkappa(:,:), Obarkappa(:), Jbarkappa(:,:)
double precision, allocatable :: tmp_omp_d1(:), tmp_omp_d2(:,:)
double precision, allocatable :: tmp_1(:,:), tmp_2(:,:,:,:)
double precision, allocatable :: tmp_3(:,:,:), tmp_4(:,:,:)
PROVIDE mo_l_coef mo_r_coef
!print *, ' Providing fock_3e_uhf_mo_a_os and fock_3e_uhf_mo_b_os ...'
!call wall_time(ti)
! ---
allocate(Jkappa(n_points_final_grid,3), Okappa(n_points_final_grid))
allocate(Jbarkappa(n_points_final_grid,3), Obarkappa(n_points_final_grid))
Jkappa = 0.d0
Okappa = 0.d0
Jbarkappa = 0.d0
Obarkappa = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, tmp_omp_d1, tmp_omp_d2) &
!$OMP SHARED (n_points_final_grid, elec_beta_num, elec_alpha_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, Okappa, Jkappa, Obarkappa, Jbarkappa)
allocate(tmp_omp_d2(n_points_final_grid,3), tmp_omp_d1(n_points_final_grid))
tmp_omp_d2 = 0.d0
tmp_omp_d1 = 0.d0
!$OMP DO
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_omp_d2(ipoint,1) += int2_grad1_u12_bimo_t(ipoint,1,i,i)
tmp_omp_d2(ipoint,2) += int2_grad1_u12_bimo_t(ipoint,2,i,i)
tmp_omp_d2(ipoint,3) += int2_grad1_u12_bimo_t(ipoint,3,i,i)
tmp_omp_d1(ipoint) += mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do ipoint = 1, n_points_final_grid
Jkappa(ipoint,1) += tmp_omp_d2(ipoint,1)
Jkappa(ipoint,2) += tmp_omp_d2(ipoint,2)
Jkappa(ipoint,3) += tmp_omp_d2(ipoint,3)
Okappa(ipoint) += tmp_omp_d1(ipoint)
enddo
!$OMP END CRITICAL
tmp_omp_d2 = 0.d0
tmp_omp_d1 = 0.d0
!$OMP DO
do i = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
tmp_omp_d2(ipoint,1) += int2_grad1_u12_bimo_t(ipoint,1,i,i)
tmp_omp_d2(ipoint,2) += int2_grad1_u12_bimo_t(ipoint,2,i,i)
tmp_omp_d2(ipoint,3) += int2_grad1_u12_bimo_t(ipoint,3,i,i)
tmp_omp_d1(ipoint) += mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do ipoint = 1, n_points_final_grid
Jbarkappa(ipoint,1) += tmp_omp_d2(ipoint,1)
Jbarkappa(ipoint,2) += tmp_omp_d2(ipoint,2)
Jbarkappa(ipoint,3) += tmp_omp_d2(ipoint,3)
Obarkappa(ipoint) += tmp_omp_d1(ipoint)
enddo
!$OMP END CRITICAL
deallocate(tmp_omp_d2, tmp_omp_d1)
!$OMP END PARALLEL
! ---
allocate(tmp_1(n_points_final_grid,4))
do ipoint = 1, n_points_final_grid
loc_1 = -2.d0 * Okappa (ipoint)
loc_2 = -2.d0 * Obarkappa(ipoint)
loc_3 = Obarkappa(ipoint)
tmp_1(ipoint,1) = (loc_1 - loc_3) * Jbarkappa(ipoint,1) + loc_2 * Jkappa(ipoint,1)
tmp_1(ipoint,2) = (loc_1 - loc_3) * Jbarkappa(ipoint,2) + loc_2 * Jkappa(ipoint,2)
tmp_1(ipoint,3) = (loc_1 - loc_3) * Jbarkappa(ipoint,3) + loc_2 * Jkappa(ipoint,3)
tmp_1(ipoint,4) = Obarkappa(ipoint)
enddo
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, loc_1, loc_2, tmp_omp_d2) &
!$OMP SHARED (n_points_final_grid, elec_beta_num, elec_alpha_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp_1)
allocate(tmp_omp_d2(n_points_final_grid,3))
tmp_omp_d2 = 0.d0
!$OMP DO COLLAPSE(2)
do i = 1, elec_beta_num
do j = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
loc_1 = mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
loc_2 = mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
tmp_omp_d2(ipoint,1) += loc_1 * int2_grad1_u12_bimo_t(ipoint,1,i,j) + loc_2 * int2_grad1_u12_bimo_t(ipoint,1,j,i)
tmp_omp_d2(ipoint,2) += loc_1 * int2_grad1_u12_bimo_t(ipoint,2,i,j) + loc_2 * int2_grad1_u12_bimo_t(ipoint,2,j,i)
tmp_omp_d2(ipoint,3) += loc_1 * int2_grad1_u12_bimo_t(ipoint,3,i,j) + loc_2 * int2_grad1_u12_bimo_t(ipoint,3,j,i)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do ipoint = 1, n_points_final_grid
tmp_1(ipoint,1) += tmp_omp_d2(ipoint,1)
tmp_1(ipoint,2) += tmp_omp_d2(ipoint,2)
tmp_1(ipoint,3) += tmp_omp_d2(ipoint,3)
enddo
!$OMP END CRITICAL
tmp_omp_d2 = 0.d0
!$OMP DO COLLAPSE(2)
do i = elec_beta_num+1, elec_alpha_num
do j = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
loc_1 = mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
tmp_omp_d2(ipoint,1) += loc_1 * int2_grad1_u12_bimo_t(ipoint,1,i,j)
tmp_omp_d2(ipoint,2) += loc_1 * int2_grad1_u12_bimo_t(ipoint,2,i,j)
tmp_omp_d2(ipoint,3) += loc_1 * int2_grad1_u12_bimo_t(ipoint,3,i,j)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do ipoint = 1, n_points_final_grid
tmp_1(ipoint,1) += tmp_omp_d2(ipoint,1)
tmp_1(ipoint,2) += tmp_omp_d2(ipoint,2)
tmp_1(ipoint,3) += tmp_omp_d2(ipoint,3)
enddo
!$OMP END CRITICAL
deallocate(tmp_omp_d2)
!$OMP END PARALLEL
! ---
allocate(tmp_2(n_points_final_grid,4,mo_num,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, a, b) &
!$OMP SHARED (n_points_final_grid, mo_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp_2)
!$OMP DO COLLAPSE(2)
do a = 1, mo_num
do b = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp_2(ipoint,1,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,b,a)
tmp_2(ipoint,2,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,b,a)
tmp_2(ipoint,3,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,b,a)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, a, b, i) &
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, &
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
!$OMP tmp_2)
!$OMP DO COLLAPSE(2)
do a = 1, mo_num
do b = 1, mo_num
tmp_2(:,4,b,a) = 0.d0
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmp_2(ipoint,4,b,a) += final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,a) &
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,a) &
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,a) )
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
! ---
call dgemv( 'T', 4*n_points_final_grid, mo_num*mo_num, 1.d0 &
, tmp_2(1,1,1,1), size(tmp_2, 1) * size(tmp_2, 2) &
, tmp_1(1,1), 1 &
, 0.d0, fock_3e_uhf_mo_b_os(1,1), 1)
deallocate(tmp_1, tmp_2)
! ---
allocate(tmp_3(n_points_final_grid,2,mo_num), tmp_4(n_points_final_grid,2,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, b, loc_1, loc_2) &
!$OMP SHARED (n_points_final_grid, mo_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP final_weight_at_r_vector, Jkappa, Jbarkappa, tmp_3, tmp_4)
!$OMP DO
do b = 1, mo_num
tmp_3(:,:,b) = 0.d0
tmp_4(:,:,b) = 0.d0
do ipoint = 1, n_points_final_grid
tmp_3(ipoint,1,b) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,b)
loc_1 = -2.0d0 * mos_r_in_r_array_transp(ipoint,b)
tmp_4(ipoint,1,b) = loc_1 * ( Jbarkappa(ipoint,1) * (Jkappa(ipoint,1) + 0.25d0 * Jbarkappa(ipoint,1)) &
+ Jbarkappa(ipoint,2) * (Jkappa(ipoint,2) + 0.25d0 * Jbarkappa(ipoint,2)) &
+ Jbarkappa(ipoint,3) * (Jkappa(ipoint,3) + 0.25d0 * Jbarkappa(ipoint,3)) )
tmp_4(ipoint,2,b) = mos_r_in_r_array_transp(ipoint,b)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, b, i, loc_1, loc_2, loc_3, loc_4) &
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, &
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP Jkappa, Jbarkappa, tmp_3, tmp_4)
!$OMP DO
do b = 1, mo_num
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i)
loc_2 = mos_r_in_r_array_transp(ipoint,i)
tmp_3(ipoint,2,b) += loc_1 * ( Jbarkappa(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,b,i) &
+ Jbarkappa(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,b,i) &
+ Jbarkappa(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,b,i) )
tmp_4(ipoint,1,b) += loc_2 * ( Jbarkappa(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,i,b) &
+ Jbarkappa(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,i,b) &
+ Jbarkappa(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,i,b) )
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, b, i, j, loc_1, loc_2, loc_3) &
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, &
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP tmp_3, tmp_4)
!$OMP DO
do b = 1, mo_num
do i = 1, elec_beta_num
do j = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
loc_2 = mos_r_in_r_array_transp(ipoint,b)
tmp_4(ipoint,1,b) += loc_2 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
enddo
enddo
enddo
do i = elec_beta_num+1, elec_alpha_num
do j = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
loc_2 = 0.5d0 * mos_r_in_r_array_transp(ipoint,b)
tmp_4(ipoint,1,b) += loc_2 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
! ---
call dgemm( 'T', 'N', mo_num, mo_num, 2*n_points_final_grid, 1.d0 &
, tmp_3(1,1,1), 2*n_points_final_grid &
, tmp_4(1,1,1), 2*n_points_final_grid &
, 1.d0, fock_3e_uhf_mo_b_os(1,1), mo_num)
deallocate(tmp_3, tmp_4)
! ---
fock_3e_uhf_mo_a_os = fock_3e_uhf_mo_b_os
allocate(tmp_1(n_points_final_grid,1))
do ipoint = 1, n_points_final_grid
tmp_1(ipoint,1) = Obarkappa(ipoint) + 2.d0 * Okappa(ipoint)
enddo
allocate(tmp_2(n_points_final_grid,1,mo_num,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, a, b, i) &
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, &
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
!$OMP tmp_2)
!$OMP DO COLLAPSE(2)
do a = 1, mo_num
do b = 1, mo_num
tmp_2(:,1,b,a) = 0.d0
do i = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
tmp_2(ipoint,1,b,a) += final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,a) &
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,a) &
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,a) )
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemv( 'T', n_points_final_grid, mo_num*mo_num, 1.d0 &
, tmp_2(1,1,1,1), size(tmp_2, 1) * size(tmp_2, 2) &
, tmp_1(1,1), 1 &
, 1.d0, fock_3e_uhf_mo_a_os(1,1), 1)
deallocate(tmp_1, tmp_2)
! ---
allocate(tmp_3(n_points_final_grid,8,mo_num), tmp_4(n_points_final_grid,8,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, b) &
!$OMP SHARED (n_points_final_grid, mo_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP final_weight_at_r_vector, Jkappa, Jbarkappa, tmp_3, tmp_4)
!$OMP DO
do b = 1, mo_num
tmp_3(:,:,b) = 0.d0
tmp_4(:,:,b) = 0.d0
do ipoint = 1, n_points_final_grid
tmp_3(ipoint,1,b) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,b)
tmp_4(ipoint,8,b) = mos_r_in_r_array_transp(ipoint,b)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, b, i, loc_1, loc_2, loc_3, loc_4) &
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, &
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP Jkappa, Jbarkappa, tmp_3, tmp_4)
!$OMP DO
do b = 1, mo_num
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i)
loc_2 = mos_r_in_r_array_transp(ipoint,i)
tmp_3(ipoint,2,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,1,b,i)
tmp_3(ipoint,3,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,2,b,i)
tmp_3(ipoint,4,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,3,b,i)
tmp_4(ipoint,5,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b)
tmp_4(ipoint,6,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b)
tmp_4(ipoint,7,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,3,i,b)
enddo
enddo
do i = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i)
loc_3 = 2.d0 * loc_1
loc_2 = mos_r_in_r_array_transp(ipoint,i)
loc_4 = 2.d0 * loc_2
tmp_3(ipoint,5,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,1,b,i)
tmp_3(ipoint,6,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,2,b,i)
tmp_3(ipoint,7,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,3,b,i)
tmp_3(ipoint,8,b) += loc_3 * ( (Jkappa(ipoint,1) + 0.5d0 * Jbarkappa(ipoint,1)) * int2_grad1_u12_bimo_t(ipoint,1,b,i) &
+ (Jkappa(ipoint,2) + 0.5d0 * Jbarkappa(ipoint,2)) * int2_grad1_u12_bimo_t(ipoint,2,b,i) &
+ (Jkappa(ipoint,3) + 0.5d0 * Jbarkappa(ipoint,3)) * int2_grad1_u12_bimo_t(ipoint,3,b,i) )
tmp_4(ipoint,1,b) += loc_4 * ( (Jkappa(ipoint,1) + 0.5d0 * Jbarkappa(ipoint,1)) * int2_grad1_u12_bimo_t(ipoint,1,i,b) &
+ (Jkappa(ipoint,2) + 0.5d0 * Jbarkappa(ipoint,2)) * int2_grad1_u12_bimo_t(ipoint,2,i,b) &
+ (Jkappa(ipoint,3) + 0.5d0 * Jbarkappa(ipoint,3)) * int2_grad1_u12_bimo_t(ipoint,3,i,b) )
tmp_4(ipoint,2,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b)
tmp_4(ipoint,3,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b)
tmp_4(ipoint,4,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,3,i,b)
tmp_4(ipoint,5,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b)
tmp_4(ipoint,6,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b)
tmp_4(ipoint,7,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,3,i,b)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, b, i, j, loc_1, loc_2, loc_3) &
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, &
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP tmp_3, tmp_4)
!$OMP DO
do b = 1, mo_num
do i = 1, elec_beta_num
do j = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j)
loc_2 = mos_r_in_r_array_transp(ipoint,b)
loc_3 = mos_r_in_r_array_transp(ipoint,i)
tmp_3(ipoint,8,b) -= loc_1 * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
tmp_4(ipoint,1,b) -= loc_3 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,b) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,b) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,b) )
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i)
loc_3 = mos_r_in_r_array_transp(ipoint,j)
tmp_3(ipoint,8,b) -= loc_1 * ( int2_grad1_u12_bimo_t(ipoint,1,b,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,b,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,b,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
tmp_4(ipoint,1,b) -= loc_3 * ( int2_grad1_u12_bimo_t(ipoint,1,j,i) * int2_grad1_u12_bimo_t(ipoint,1,i,b) &
+ int2_grad1_u12_bimo_t(ipoint,2,j,i) * int2_grad1_u12_bimo_t(ipoint,2,i,b) &
+ int2_grad1_u12_bimo_t(ipoint,3,j,i) * int2_grad1_u12_bimo_t(ipoint,3,i,b) )
enddo
enddo
enddo
do i = elec_beta_num+1, elec_alpha_num
do j = elec_beta_num+1, elec_alpha_num
do ipoint = 1, n_points_final_grid
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j)
loc_2 = 0.5d0 * mos_r_in_r_array_transp(ipoint,b)
loc_3 = mos_r_in_r_array_transp(ipoint,i)
tmp_3(ipoint,8,b) -= loc_1 * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
tmp_4(ipoint,1,b) -= loc_3 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,b) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,b) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,b) )
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
! ---
call dgemm( 'T', 'N', mo_num, mo_num, 8*n_points_final_grid, 1.d0 &
, tmp_3(1,1,1), 8*n_points_final_grid &
, tmp_4(1,1,1), 8*n_points_final_grid &
, 1.d0, fock_3e_uhf_mo_a_os(1,1), mo_num)
deallocate(tmp_3, tmp_4)
deallocate(Jkappa, Okappa)
!call wall_time(tf)
!print *, ' Wall time for fock_3e_uhf_mo_a_os and fock_3e_uhf_mo_b_os =', tf - ti
END_PROVIDER
! ---

77
plugins/local/tc_scf/fock_3e_bi_ortho_uhf.irp.f
View File

@ -1,77 +0,0 @@
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a, (mo_num, mo_num)]
BEGIN_DOC
!
! Fock matrix alpha from three-electron terms
!
! WARNING :: non hermitian if bi-ortho MOS used
!
END_DOC
implicit none
double precision :: ti, tf
PROVIDE mo_l_coef mo_r_coef
!print *, ' Providing fock_3e_uhf_mo_a ...'
!call wall_time(ti)
! CLOSED-SHELL PART
PROVIDE fock_3e_uhf_mo_cs
fock_3e_uhf_mo_a = fock_3e_uhf_mo_cs
if(elec_alpha_num .ne. elec_beta_num) then
! OPEN-SHELL PART
PROVIDE fock_3e_uhf_mo_a_os
fock_3e_uhf_mo_a += fock_3e_uhf_mo_a_os
endif
!call wall_time(tf)
!print *, ' Wall time for fock_3e_uhf_mo_a (min) =', (tf - ti)/60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b, (mo_num, mo_num)]
BEGIN_DOC
!
! Fock matrix beta from three-electron terms
!
! WARNING :: non hermitian if bi-ortho MOS used
!
END_DOC
implicit none
double precision :: ti, tf
PROVIDE mo_l_coef mo_r_coef
!print *, ' Providing and fock_3e_uhf_mo_b ...'
!call wall_time(ti)
! CLOSED-SHELL PART
PROVIDE fock_3e_uhf_mo_cs
fock_3e_uhf_mo_b = fock_3e_uhf_mo_cs
if(elec_alpha_num .ne. elec_beta_num) then
! OPEN-SHELL PART
PROVIDE fock_3e_uhf_mo_b_os
fock_3e_uhf_mo_b += fock_3e_uhf_mo_b_os
endif
!call wall_time(tf)
!print *, ' Wall time for fock_3e_uhf_mo_b =', tf - ti
END_PROVIDER
! ---

490
plugins/local/tc_scf/fock_3e_bi_ortho_uhf_old.irp.f
View File

@ -1,490 +0,0 @@
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs_old, (mo_num, mo_num)]
implicit none
integer :: a, b, i, j
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
double precision :: ti, tf
double precision, allocatable :: tmp(:,:)
PROVIDE mo_l_coef mo_r_coef
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, I_bij_aij)
!print *, ' PROVIDING fock_3e_uhf_mo_cs_old ...'
!call wall_time(ti)
fock_3e_uhf_mo_cs_old = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (a, b, i, j, I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia, tmp) &
!$OMP SHARED (mo_num, elec_beta_num, fock_3e_uhf_mo_cs_old)
allocate(tmp(mo_num,mo_num))
tmp = 0.d0
!$OMP DO
do a = 1, mo_num
do b = 1, mo_num
do j = 1, elec_beta_num
do i = 1, elec_beta_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
tmp(b,a) -= 0.5d0 * ( 4.d0 * I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- 2.d0 * I_bij_aji &
- 2.d0 * I_bij_iaj &
- 2.d0 * I_bij_jia )
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do a = 1, mo_num
do b = 1, mo_num
fock_3e_uhf_mo_cs_old(b,a) += tmp(b,a)
enddo
enddo
!$OMP END CRITICAL
deallocate(tmp)
!$OMP END PARALLEL
!call wall_time(tf)
!print *, ' total Wall time for fock_3e_uhf_mo_cs_old =', tf - ti
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a_old, (mo_num, mo_num)]
BEGIN_DOC
!
! ALPHA part of the Fock matrix from three-electron terms
!
! WARNING :: non hermitian if bi-ortho MOS used
!
END_DOC
implicit none
integer :: a, b, i, j, o
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
double precision :: ti, tf
double precision, allocatable :: tmp(:,:)
PROVIDE mo_l_coef mo_r_coef
PROVIDE fock_3e_uhf_mo_cs
!print *, ' Providing fock_3e_uhf_mo_a_old ...'
!call wall_time(ti)
o = elec_beta_num + 1
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, I_bij_aij)
PROVIDE fock_3e_uhf_mo_cs_old
fock_3e_uhf_mo_a_old = fock_3e_uhf_mo_cs_old
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (a, b, i, j, I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia, tmp) &
!$OMP SHARED (mo_num, o, elec_alpha_num, elec_beta_num, fock_3e_uhf_mo_a_old)
allocate(tmp(mo_num,mo_num))
tmp = 0.d0
!$OMP DO
do a = 1, mo_num
do b = 1, mo_num
! ---
do j = o, elec_alpha_num
do i = 1, elec_beta_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
tmp(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- I_bij_aji &
- I_bij_iaj &
- 2.d0 * I_bij_jia )
enddo
enddo
! ---
do j = 1, elec_beta_num
do i = o, elec_alpha_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
tmp(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- I_bij_aji &
- 2.d0 * I_bij_iaj &
- I_bij_jia )
enddo
enddo
! ---
do j = o, elec_alpha_num
do i = o, elec_alpha_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
tmp(b,a) -= 0.5d0 * ( I_bij_aij &
+ I_bij_ija &
+ I_bij_jai &
- I_bij_aji &
- I_bij_iaj &
- I_bij_jia )
enddo
enddo
! ---
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do a = 1, mo_num
do b = 1, mo_num
fock_3e_uhf_mo_a_old(b,a) += tmp(b,a)
enddo
enddo
!$OMP END CRITICAL
deallocate(tmp)
!$OMP END PARALLEL
!call wall_time(tf)
!print *, ' Wall time for fock_3e_uhf_mo_a_old =', tf - ti
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b_old, (mo_num, mo_num)]
BEGIN_DOC
!
! BETA part of the Fock matrix from three-electron terms
!
! WARNING :: non hermitian if bi-ortho MOS used
!
END_DOC
implicit none
integer :: a, b, i, j, o
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
double precision :: ti, tf
double precision, allocatable :: tmp(:,:)
PROVIDE mo_l_coef mo_r_coef
!print *, ' PROVIDING fock_3e_uhf_mo_b_old ...'
!call wall_time(ti)
o = elec_beta_num + 1
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, I_bij_aij)
PROVIDE fock_3e_uhf_mo_cs_old
fock_3e_uhf_mo_b_old = fock_3e_uhf_mo_cs_old
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (a, b, i, j, I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia, tmp) &
!$OMP SHARED (mo_num, o, elec_alpha_num, elec_beta_num, fock_3e_uhf_mo_b_old)
allocate(tmp(mo_num,mo_num))
tmp = 0.d0
!$OMP DO
do a = 1, mo_num
do b = 1, mo_num
! ---
do j = o, elec_alpha_num
do i = 1, elec_beta_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
tmp(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
- I_bij_aji &
- I_bij_iaj )
enddo
enddo
! ---
do j = 1, elec_beta_num
do i = o, elec_alpha_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
tmp(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
- I_bij_aji &
- I_bij_jia )
enddo
enddo
! ---
do j = o, elec_alpha_num
do i = o, elec_alpha_num
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
tmp(b,a) -= 0.5d0 * ( I_bij_aij &
- I_bij_aji )
enddo
enddo
! ---
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do a = 1, mo_num
do b = 1, mo_num
fock_3e_uhf_mo_b_old(b,a) += tmp(b,a)
enddo
enddo
!$OMP END CRITICAL
deallocate(tmp)
!$OMP END PARALLEL
!call wall_time(tf)
!print *, ' total Wall time for fock_3e_uhf_mo_b_old =', tf - ti
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_ao_a, (ao_num, ao_num)]
BEGIN_DOC
!
! Equations (B6) and (B7)
!
! g <--> gamma
! d <--> delta
! e <--> eta
! k <--> kappa
!
END_DOC
implicit none
integer :: g, d, e, k, mu, nu
double precision :: dm_ge_a, dm_ge_b, dm_ge
double precision :: dm_dk_a, dm_dk_b, dm_dk
double precision :: i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu
double precision :: ti, tf
double precision, allocatable :: f_tmp(:,:)
!print *, ' PROVIDING fock_3e_uhf_ao_a ...'
!call wall_time(ti)
fock_3e_uhf_ao_a = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (g, e, d, k, mu, nu, dm_ge_a, dm_ge_b, dm_ge, dm_dk_a, dm_dk_b, dm_dk, f_tmp, &
!$OMP i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu) &
!$OMP SHARED (ao_num, TCSCF_bi_ort_dm_ao_alpha, TCSCF_bi_ort_dm_ao_beta, fock_3e_uhf_ao_a)
allocate(f_tmp(ao_num,ao_num))
f_tmp = 0.d0
!$OMP DO
do g = 1, ao_num
do e = 1, ao_num
dm_ge_a = TCSCF_bi_ort_dm_ao_alpha(g,e)
dm_ge_b = TCSCF_bi_ort_dm_ao_beta (g,e)
dm_ge = dm_ge_a + dm_ge_b
do d = 1, ao_num
do k = 1, ao_num
dm_dk_a = TCSCF_bi_ort_dm_ao_alpha(d,k)
dm_dk_b = TCSCF_bi_ort_dm_ao_beta (d,k)
dm_dk = dm_dk_a + dm_dk_b
do mu = 1, ao_num
do nu = 1, ao_num
call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, e, k, i_mugd_nuek)
call give_integrals_3_body_bi_ort_ao(mu, g, d, e, k, nu, i_mugd_eknu)
call give_integrals_3_body_bi_ort_ao(mu, g, d, k, nu, e, i_mugd_knue)
call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, k, e, i_mugd_nuke)
call give_integrals_3_body_bi_ort_ao(mu, g, d, e, nu, k, i_mugd_enuk)
call give_integrals_3_body_bi_ort_ao(mu, g, d, k, e, nu, i_mugd_kenu)
f_tmp(mu,nu) -= 0.5d0 * ( dm_ge * dm_dk * i_mugd_nuek &
+ dm_ge_a * dm_dk_a * i_mugd_eknu &
+ dm_ge_a * dm_dk_a * i_mugd_knue &
- dm_ge_a * dm_dk * i_mugd_enuk &
- dm_ge * dm_dk_a * i_mugd_kenu &
- dm_ge_a * dm_dk_a * i_mugd_nuke &
- dm_ge_b * dm_dk_b * i_mugd_nuke )
enddo
enddo
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do mu = 1, ao_num
do nu = 1, ao_num
fock_3e_uhf_ao_a(mu,nu) += f_tmp(mu,nu)
enddo
enddo
!$OMP END CRITICAL
deallocate(f_tmp)
!$OMP END PARALLEL
!call wall_time(tf)
!print *, ' total Wall time for fock_3e_uhf_ao_a =', tf - ti
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_ao_b, (ao_num, ao_num)]
BEGIN_DOC
!
! Equations (B6) and (B7)
!
! g <--> gamma
! d <--> delta
! e <--> eta
! k <--> kappa
!
END_DOC
implicit none
integer :: g, d, e, k, mu, nu
double precision :: dm_ge_a, dm_ge_b, dm_ge
double precision :: dm_dk_a, dm_dk_b, dm_dk
double precision :: i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu
double precision :: ti, tf
double precision, allocatable :: f_tmp(:,:)
!print *, ' PROVIDING fock_3e_uhf_ao_b ...'
!call wall_time(ti)
fock_3e_uhf_ao_b = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (g, e, d, k, mu, nu, dm_ge_a, dm_ge_b, dm_ge, dm_dk_a, dm_dk_b, dm_dk, f_tmp, &
!$OMP i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu) &
!$OMP SHARED (ao_num, TCSCF_bi_ort_dm_ao_alpha, TCSCF_bi_ort_dm_ao_beta, fock_3e_uhf_ao_b)
allocate(f_tmp(ao_num,ao_num))
f_tmp = 0.d0
!$OMP DO
do g = 1, ao_num
do e = 1, ao_num
dm_ge_a = TCSCF_bi_ort_dm_ao_alpha(g,e)
dm_ge_b = TCSCF_bi_ort_dm_ao_beta (g,e)
dm_ge = dm_ge_a + dm_ge_b
do d = 1, ao_num
do k = 1, ao_num
dm_dk_a = TCSCF_bi_ort_dm_ao_alpha(d,k)
dm_dk_b = TCSCF_bi_ort_dm_ao_beta (d,k)
dm_dk = dm_dk_a + dm_dk_b
do mu = 1, ao_num
do nu = 1, ao_num
call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, e, k, i_mugd_nuek)
call give_integrals_3_body_bi_ort_ao(mu, g, d, e, k, nu, i_mugd_eknu)
call give_integrals_3_body_bi_ort_ao(mu, g, d, k, nu, e, i_mugd_knue)
call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, k, e, i_mugd_nuke)
call give_integrals_3_body_bi_ort_ao(mu, g, d, e, nu, k, i_mugd_enuk)
call give_integrals_3_body_bi_ort_ao(mu, g, d, k, e, nu, i_mugd_kenu)
f_tmp(mu,nu) -= 0.5d0 * ( dm_ge * dm_dk * i_mugd_nuek &
+ dm_ge_b * dm_dk_b * i_mugd_eknu &
+ dm_ge_b * dm_dk_b * i_mugd_knue &
- dm_ge_b * dm_dk * i_mugd_enuk &
- dm_ge * dm_dk_b * i_mugd_kenu &
- dm_ge_b * dm_dk_b * i_mugd_nuke &
- dm_ge_a * dm_dk_a * i_mugd_nuke )
enddo
enddo
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do mu = 1, ao_num
do nu = 1, ao_num
fock_3e_uhf_ao_b(mu,nu) += f_tmp(mu,nu)
enddo
enddo
!$OMP END CRITICAL
deallocate(f_tmp)
!$OMP END PARALLEL
!call wall_time(tf)
!print *, ' total Wall time for fock_3e_uhf_ao_b =', tf - ti
END_PROVIDER
! ---

1000
plugins/local/tc_scf/fock_tc.irp.f
View File

File diff suppressed because it is too large Load Diff

11
plugins/local/tc_scf/fock_tc_mo_tot.irp.f
View File

@ -1,4 +1,6 @@
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_tot, (mo_num,mo_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_tc_diag_mo_tot, (mo_num)]
@ -23,9 +25,6 @@
integer :: i, j, n
double precision :: t0, t1
!print*, ' Providing Fock_matrix_tc_mo_tot ...'
!call wall_time(t0)
if(elec_alpha_num == elec_beta_num) then
PROVIDE Fock_matrix_tc_mo_alpha
@ -158,8 +157,8 @@
Fock_matrix_tc_mo_tot += fock_3_mat
endif
!call wall_time(t1)
!print*, ' Wall time for Fock_matrix_tc_mo_tot =', t1-t0
END_PROVIDER
! ---

287
plugins/local/tc_scf/fock_vartc.irp.f
View File

@ -1,287 +0,0 @@
! ---
BEGIN_PROVIDER [ double precision, two_e_vartc_integral_alpha, (ao_num, ao_num)]
&BEGIN_PROVIDER [ double precision, two_e_vartc_integral_beta , (ao_num, ao_num)]
implicit none
integer :: i, j, k, l
double precision :: density, density_a, density_b, I_coul, I_kjli
double precision :: t0, t1
double precision, allocatable :: tmp_a(:,:), tmp_b(:,:)
two_e_vartc_integral_alpha = 0.d0
two_e_vartc_integral_beta = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l, density_a, density_b, density, tmp_a, tmp_b, I_coul, I_kjli) &
!$OMP SHARED (ao_num, TCSCF_density_matrix_ao_alpha, TCSCF_density_matrix_ao_beta, ao_two_e_tc_tot, &
!$OMP two_e_vartc_integral_alpha, two_e_vartc_integral_beta)
allocate(tmp_a(ao_num,ao_num), tmp_b(ao_num,ao_num))
tmp_a = 0.d0
tmp_b = 0.d0
!$OMP DO
do j = 1, ao_num
do l = 1, ao_num
density_a = TCSCF_density_matrix_ao_alpha(l,j)
density_b = TCSCF_density_matrix_ao_beta (l,j)
density = density_a + density_b
do i = 1, ao_num
do k = 1, ao_num
I_coul = density * ao_two_e_tc_tot(k,i,l,j)
I_kjli = ao_two_e_tc_tot(k,j,l,i)
tmp_a(k,i) += I_coul - density_a * I_kjli
tmp_b(k,i) += I_coul - density_b * I_kjli
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do i = 1, ao_num
do j = 1, ao_num
two_e_vartc_integral_alpha(j,i) += tmp_a(j,i)
two_e_vartc_integral_beta (j,i) += tmp_b(j,i)
enddo
enddo
!$OMP END CRITICAL
deallocate(tmp_a, tmp_b)
!$OMP END PARALLEL
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_ao_alpha, (ao_num, ao_num)]
implicit none
Fock_matrix_vartc_ao_alpha = ao_one_e_integrals_tc_tot + two_e_vartc_integral_alpha
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_ao_beta, (ao_num, ao_num)]
implicit none
Fock_matrix_vartc_ao_beta = ao_one_e_integrals_tc_tot + two_e_vartc_integral_beta
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_mo_alpha, (mo_num, mo_num) ]
implicit none
call ao_to_mo_bi_ortho( Fock_matrix_vartc_ao_alpha, size(Fock_matrix_vartc_ao_alpha, 1) &
, Fock_matrix_vartc_mo_alpha, size(Fock_matrix_vartc_mo_alpha, 1) )
if(three_body_h_tc) then
Fock_matrix_vartc_mo_alpha += fock_3e_uhf_mo_a
endif
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_mo_beta, (mo_num,mo_num) ]
implicit none
call ao_to_mo_bi_ortho( Fock_matrix_vartc_ao_beta, size(Fock_matrix_vartc_ao_beta, 1) &
, Fock_matrix_vartc_mo_beta, size(Fock_matrix_vartc_mo_beta, 1) )
if(three_body_h_tc) then
Fock_matrix_vartc_mo_beta += fock_3e_uhf_mo_b
endif
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, grad_vartc]
implicit none
integer :: i, k
double precision :: grad_left, grad_right
grad_left = 0.d0
grad_right = 0.d0
do i = 1, elec_beta_num ! doc --> SOMO
do k = elec_beta_num+1, elec_alpha_num
grad_left = max(grad_left , dabs(Fock_matrix_vartc_mo_tot(k,i)))
grad_right = max(grad_right, dabs(Fock_matrix_vartc_mo_tot(i,k)))
enddo
enddo
do i = 1, elec_beta_num ! doc --> virt
do k = elec_alpha_num+1, mo_num
grad_left = max(grad_left , dabs(Fock_matrix_vartc_mo_tot(k,i)))
grad_right = max(grad_right, dabs(Fock_matrix_vartc_mo_tot(i,k)))
enddo
enddo
do i = elec_beta_num+1, elec_alpha_num ! SOMO --> virt
do k = elec_alpha_num+1, mo_num
grad_left = max(grad_left , dabs(Fock_matrix_vartc_mo_tot(k,i)))
grad_right = max(grad_right, dabs(Fock_matrix_vartc_mo_tot(i,k)))
enddo
enddo
grad_vartc = grad_left + grad_right
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_ao_tot, (ao_num, ao_num) ]
implicit none
call mo_to_ao_bi_ortho( Fock_matrix_vartc_mo_tot, size(Fock_matrix_vartc_mo_tot, 1) &
, Fock_matrix_vartc_ao_tot, size(Fock_matrix_vartc_ao_tot, 1) )
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_mo_tot, (mo_num,mo_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_diag_mo_tot, (mo_num)]
implicit none
integer :: i, j, n
if(elec_alpha_num == elec_beta_num) then
Fock_matrix_vartc_mo_tot = Fock_matrix_vartc_mo_alpha
else
do j = 1, elec_beta_num
! F-K
do i = 1, elec_beta_num !CC
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
- (Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
enddo
! F+K/2
do i = elec_beta_num+1, elec_alpha_num !CA
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
+ 0.5d0*(Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
enddo
! F
do i = elec_alpha_num+1, mo_num !CV
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))
enddo
enddo
do j = elec_beta_num+1, elec_alpha_num
! F+K/2
do i = 1, elec_beta_num !AC
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
+ 0.5d0*(Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
enddo
! F
do i = elec_beta_num+1, elec_alpha_num !AA
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))
enddo
! F-K/2
do i = elec_alpha_num+1, mo_num !AV
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
- 0.5d0*(Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
enddo
enddo
do j = elec_alpha_num+1, mo_num
! F
do i = 1, elec_beta_num !VC
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))
enddo
! F-K/2
do i = elec_beta_num+1, elec_alpha_num !VA
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
- 0.5d0*(Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
enddo
! F+K
do i = elec_alpha_num+1, mo_num !VV
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j)) &
+ (Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
enddo
enddo
if(three_body_h_tc)then
! C-O
do j = 1, elec_beta_num
do i = elec_beta_num+1, elec_alpha_num
Fock_matrix_vartc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
Fock_matrix_vartc_mo_tot(j,i) += 0.5d0*(fock_a_tot_3e_bi_orth(j,i) + fock_b_tot_3e_bi_orth(j,i))
enddo
enddo
! C-V
do j = 1, elec_beta_num
do i = elec_alpha_num+1, mo_num
Fock_matrix_vartc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
Fock_matrix_vartc_mo_tot(j,i) += 0.5d0*(fock_a_tot_3e_bi_orth(j,i) + fock_b_tot_3e_bi_orth(j,i))
enddo
enddo
! O-V
do j = elec_beta_num+1, elec_alpha_num
do i = elec_alpha_num+1, mo_num
Fock_matrix_vartc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
Fock_matrix_vartc_mo_tot(j,i) += 0.5d0*(fock_a_tot_3e_bi_orth(j,i) + fock_b_tot_3e_bi_orth(j,i))
enddo
enddo
endif
endif
do i = 1, mo_num
Fock_matrix_vartc_diag_mo_tot(i) = Fock_matrix_vartc_mo_tot(i,i)
enddo
if(frozen_orb_scf)then
integer :: iorb, jorb
do i = 1, n_core_orb
iorb = list_core(i)
do j = 1, n_act_orb
jorb = list_act(j)
Fock_matrix_vartc_mo_tot(iorb,jorb) = 0.d0
Fock_matrix_vartc_mo_tot(jorb,iorb) = 0.d0
enddo
enddo
endif
if(no_oa_or_av_opt)then
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_inact_orb
jorb = list_inact(j)
Fock_matrix_vartc_mo_tot(iorb,jorb) = 0.d0
Fock_matrix_vartc_mo_tot(jorb,iorb) = 0.d0
enddo
do j = 1, n_virt_orb
jorb = list_virt(j)
Fock_matrix_vartc_mo_tot(iorb,jorb) = 0.d0
Fock_matrix_vartc_mo_tot(jorb,iorb) = 0.d0
enddo
do j = 1, n_core_orb
jorb = list_core(j)
Fock_matrix_vartc_mo_tot(iorb,jorb) = 0.d0
Fock_matrix_vartc_mo_tot(jorb,iorb) = 0.d0
enddo
enddo
endif
!call check_sym(Fock_matrix_vartc_mo_tot, mo_num)
!do i = 1, mo_num
! write(*,'(100(F15.8, I4))') Fock_matrix_vartc_mo_tot(i,:)
!enddo
END_PROVIDER
! ---

4
plugins/local/tc_scf/rh_tcscf_diis.irp.f
View File

@ -234,7 +234,7 @@ subroutine rh_tcscf_diis()
call unlock_io
if(er_delta .lt. 0.d0) then
call ezfio_set_tc_scf_bitc_energy(etc_tot)
call ezfio_set_tc_scf_tcscf_energy(etc_tot)
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
write(json_unit, json_true_fmt) 'saved'
@ -263,7 +263,7 @@ subroutine rh_tcscf_diis()
deallocate(mo_r_coef_save, mo_l_coef_save, F_DIIS, E_DIIS)
call ezfio_set_tc_scf_bitc_energy(TC_HF_energy)
call ezfio_set_tc_scf_tcscf_energy(TC_HF_energy)
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)

2
plugins/local/tc_scf/rh_tcscf_simple.irp.f
View File

@ -91,7 +91,7 @@ subroutine rh_tcscf_simple()
e_delta = dabs(etc_tot - e_save)
e_save = etc_tot
call ezfio_set_tc_scf_bitc_energy(etc_tot)
call ezfio_set_tc_scf_tcscf_energy(etc_tot)
call wall_time(t1)
write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &

89
plugins/local/tc_scf/rh_vartcscf_simple.irp.f
View File

@ -1,89 +0,0 @@
! ---
subroutine rh_vartcscf_simple()
implicit none
integer :: i, j, it, dim_DIIS
double precision :: t0, t1
double precision :: e_save, e_delta, rho_delta
double precision :: etc_tot, etc_1e, etc_2e, etc_3e
double precision :: er_DIIS
it = 0
e_save = 0.d0
dim_DIIS = 0
! ---
PROVIDE level_shift_tcscf
PROVIDE mo_r_coef
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
'====', '================', '================', '================', '================', '================' &
, '================', '================', '====', '========'
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
' it ', ' SCF TC Energy ', ' E(1e) ', ' E(2e) ', ' E(3e) ', ' energy diff ' &
, ' DIIS error ', ' level shift ', 'DIIS', ' WT (m)'
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
'====', '================', '================', '================', '================', '================' &
, '================', '================', '====', '========'
! first iteration (HF orbitals)
call wall_time(t0)
etc_tot = VARTC_HF_energy
etc_1e = VARTC_HF_one_e_energy
etc_2e = VARTC_HF_two_e_energy
etc_3e = 0.d0
if(three_body_h_tc) then
etc_3e = diag_three_elem_hf
endif
er_DIIS = maxval(abs(FQS_SQF_mo))
e_delta = dabs(etc_tot - e_save)
e_save = etc_tot
call wall_time(t1)
write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
do while(er_DIIS .gt. dsqrt(thresh_tcscf))
call wall_time(t0)
it += 1
if(it > n_it_tcscf_max) then
print *, ' max of TCSCF iterations is reached ', n_it_TCSCF_max
stop
endif
mo_r_coef = fock_vartc_eigvec_ao
mo_l_coef = mo_r_coef
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
TOUCH mo_l_coef mo_r_coef
etc_tot = VARTC_HF_energy
etc_1e = VARTC_HF_one_e_energy
etc_2e = VARTC_HF_two_e_energy
etc_3e = 0.d0
if(three_body_h_tc) then
etc_3e = diag_three_elem_hf
endif
er_DIIS = maxval(abs(FQS_SQF_mo))
e_delta = dabs(etc_tot - e_save)
e_save = etc_tot
call ezfio_set_tc_scf_bitc_energy(etc_tot)
call wall_time(t1)
write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
enddo
print *, ' VAR-TCSCF Simple converged !'
end
! ---

58
plugins/local/tc_scf/tc_scf.irp.f
View File

@ -13,7 +13,6 @@ program tc_scf
PROVIDE j1e_type
PROVIDE j2e_type
PROVIDE tcscf_algorithm
PROVIDE var_tc
print *, ' TC-SCF with:'
print *, ' j1e_type = ', j1e_type
@ -45,46 +44,29 @@ program tc_scf
!call create_guess()
!call orthonormalize_mos()
if(var_tc) then
print *, ' VAR-TC'
if(tcscf_algorithm == 'DIIS') then
print*, ' NOT implemented yet'
elseif(tcscf_algorithm == 'Simple') then
call rh_vartcscf_simple()
else
print *, ' not implemented yet', tcscf_algorithm
stop
endif
if(tcscf_algorithm == 'DIIS') then
call rh_tcscf_diis()
elseif(tcscf_algorithm == 'Simple') then
call rh_tcscf_simple()
else
if(tcscf_algorithm == 'DIIS') then
call rh_tcscf_diis()
elseif(tcscf_algorithm == 'Simple') then
call rh_tcscf_simple()
else
print *, ' not implemented yet', tcscf_algorithm
stop
endif
PROVIDE Fock_matrix_tc_diag_mo_tot
print*, ' Eigenvalues:'
do i = 1, mo_num
print*, i, Fock_matrix_tc_diag_mo_tot(i)
enddo
! TODO
! rotate angles in separate code only if necessary
if(minimize_lr_angles)then
call minimize_tc_orb_angles()
endif
call print_energy_and_mos(good_angles)
print *, ' not implemented yet', tcscf_algorithm
stop
endif
PROVIDE Fock_matrix_tc_diag_mo_tot
print*, ' Eigenvalues:'
do i = 1, mo_num
print*, i, Fock_matrix_tc_diag_mo_tot(i)
enddo
! TODO
! rotate angles in separate code only if necessary
if(minimize_lr_angles)then
call minimize_tc_orb_angles()
endif
call print_energy_and_mos(good_angles)
write(json_unit,json_array_close_fmtx)
call json_close

41
plugins/local/tc_scf/tc_scf_energy.irp.f
View File

@ -11,11 +11,8 @@
integer :: i, j
double precision :: t0, t1
!print*, ' Providing TC energy ...'
!call wall_time(t0)
PROVIDE mo_l_coef mo_r_coef
PROVIDE two_e_tc_non_hermit_integral_alpha two_e_tc_non_hermit_integral_beta
PROVIDE two_e_tc_integral_alpha two_e_tc_integral_beta
TC_HF_energy = nuclear_repulsion
TC_HF_one_e_energy = 0.d0
@ -23,8 +20,8 @@
do j = 1, ao_num
do i = 1, ao_num
TC_HF_two_e_energy += 0.5d0 * ( two_e_tc_non_hermit_integral_alpha(i,j) * TCSCF_density_matrix_ao_alpha(i,j) &
+ two_e_tc_non_hermit_integral_beta (i,j) * TCSCF_density_matrix_ao_beta (i,j) )
TC_HF_two_e_energy += 0.5d0 * ( two_e_tc_integral_alpha(i,j) * TCSCF_density_matrix_ao_alpha(i,j) &
+ two_e_tc_integral_beta (i,j) * TCSCF_density_matrix_ao_beta (i,j) )
TC_HF_one_e_energy += ao_one_e_integrals_tc_tot(i,j) &
* (TCSCF_density_matrix_ao_alpha(i,j) + TCSCF_density_matrix_ao_beta (i,j) )
enddo
@ -33,38 +30,6 @@
TC_HF_energy += TC_HF_one_e_energy + TC_HF_two_e_energy
TC_HF_energy += diag_three_elem_hf
!call wall_time(t1)
!print*, ' Wall time for TC energy=', t1-t0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, VARTC_HF_energy]
&BEGIN_PROVIDER [ double precision, VARTC_HF_one_e_energy]
&BEGIN_PROVIDER [ double precision, VARTC_HF_two_e_energy]
implicit none
integer :: i, j
PROVIDE mo_r_coef
VARTC_HF_energy = nuclear_repulsion
VARTC_HF_one_e_energy = 0.d0
VARTC_HF_two_e_energy = 0.d0
do j = 1, ao_num
do i = 1, ao_num
VARTC_HF_two_e_energy += 0.5d0 * ( two_e_vartc_integral_alpha(i,j) * TCSCF_density_matrix_ao_alpha(i,j) &
+ two_e_vartc_integral_beta (i,j) * TCSCF_density_matrix_ao_beta (i,j) )
VARTC_HF_one_e_energy += ao_one_e_integrals_tc_tot(i,j) &
* (TCSCF_density_matrix_ao_alpha(i,j) + TCSCF_density_matrix_ao_beta (i,j) )
enddo
enddo
VARTC_HF_energy += VARTC_HF_one_e_energy + VARTC_HF_two_e_energy
VARTC_HF_energy += diag_three_elem_hf
END_PROVIDER
! ---

970
plugins/local/tc_scf/test_int.irp.f
View File

@ -1,970 +0,0 @@
program test_ints
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
implicit none
print *, ' starting test_ints ...'
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
my_extra_grid_becke = .True.
my_n_pt_r_extra_grid = 30
my_n_pt_a_extra_grid = 50 ! small extra_grid for quick debug
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
!! OK
! call routine_int2_u_grad1u_env2
! OK
! call routine_v_ij_erf_rk_cst_mu_env
! OK
! call routine_x_v_ij_erf_rk_cst_mu_env
! OK
! call routine_int2_u2_env2
! OK
! call routine_int2_u_grad1u_x_env2
! OK
! call routine_int2_grad1u2_grad2u2_env2
! call routine_int2_u_grad1u_env2
! call test_int2_grad1_u12_ao_test
! call routine_v_ij_u_cst_mu_env_test
! call test_grid_points_ao
!call test_int_gauss
!call test_fock_3e_uhf_ao()
!call test_fock_3e_uhf_mo()
!call test_two_e_tc_non_hermit_integral()
!!PROVIDE TC_HF_energy VARTC_HF_energy
!!print *, ' TC_HF_energy = ', TC_HF_energy
!!print *, ' VARTC_HF_energy = ', VARTC_HF_energy
call test_fock_3e_uhf_mo_cs()
call test_fock_3e_uhf_mo_a()
call test_fock_3e_uhf_mo_b()
end
! ---
subroutine routine_test_env
implicit none
integer :: i,icount,j
icount = 0
do i = 1, List_env1s_square_size
if(dabs(List_env1s_square_coef(i)).gt.1.d-10)then
print*,''
print*,List_env1s_square_expo(i),List_env1s_square_coef(i)
print*,List_env1s_square_cent(1:3,i)
print*,''
icount += 1
endif
enddo
print*,'List_env1s_square_coef,icount = ',List_env1s_square_size,icount
do i = 1, ao_num
do j = 1, ao_num
do icount = 1, List_comb_thr_b3_size(j,i)
print*,'',j,i
print*,List_comb_thr_b3_expo(icount,j,i),List_comb_thr_b3_coef(icount,j,i)
print*,List_comb_thr_b3_cent(1:3,icount,j,i)
print*,''
enddo
! enddo
enddo
enddo
print*,'max_List_comb_thr_b3_size = ',max_List_comb_thr_b3_size,List_env1s_square_size
end
subroutine routine_int2_u_grad1u_env2
implicit none
integer :: i,j,ipoint,k,l
double precision :: weight,accu_relat, accu_abs, contrib
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
array_ref = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
array(j,i,l,k) += int2_u_grad1u_env2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
array_ref(j,i,l,k) += int2_u_grad1u_env2(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
enddo
enddo
enddo
enddo
enddo
accu_relat = 0.d0
accu_abs = 0.d0
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
accu_abs += contrib
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
accu_relat += contrib/dabs(array_ref(j,i,l,k))
endif
enddo
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'routine_int2_u_grad1u_env2'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
end
subroutine routine_v_ij_erf_rk_cst_mu_env
implicit none
integer :: i,j,ipoint,k,l
double precision :: weight,accu_relat, accu_abs, contrib
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
array_ref = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
array(j,i,l,k) += v_ij_erf_rk_cst_mu_env_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
array_ref(j,i,l,k) += v_ij_erf_rk_cst_mu_env(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
enddo
enddo
enddo
enddo
enddo
accu_relat = 0.d0
accu_abs = 0.d0
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
accu_abs += contrib
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
accu_relat += contrib/dabs(array_ref(j,i,l,k))
endif
enddo
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'routine_v_ij_erf_rk_cst_mu_env'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
end
subroutine routine_x_v_ij_erf_rk_cst_mu_env
implicit none
integer :: i,j,ipoint,k,l,m
double precision :: weight,accu_relat, accu_abs, contrib
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
array_ref = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
do m = 1, 3
array(j,i,l,k) += x_v_ij_erf_rk_cst_mu_env_test(j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
array_ref(j,i,l,k) += x_v_ij_erf_rk_cst_mu_env (j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
enddo
enddo
enddo
enddo
enddo
enddo
accu_relat = 0.d0
accu_abs = 0.d0
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
accu_abs += contrib
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
accu_relat += contrib/dabs(array_ref(j,i,l,k))
endif
enddo
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'routine_x_v_ij_erf_rk_cst_mu_env'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
end
subroutine routine_v_ij_u_cst_mu_env_test
implicit none
integer :: i,j,ipoint,k,l
double precision :: weight,accu_relat, accu_abs, contrib
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
array_ref = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
array(j,i,l,k) += v_ij_u_cst_mu_env_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
array_ref(j,i,l,k) += v_ij_u_cst_mu_env_fit (j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
enddo
enddo
enddo
enddo
enddo
accu_relat = 0.d0
accu_abs = 0.d0
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
accu_abs += contrib
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
accu_relat += contrib/dabs(array_ref(j,i,l,k))
endif
enddo
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'routine_v_ij_u_cst_mu_env_test'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
end
subroutine routine_int2_grad1u2_grad2u2_env2
implicit none
integer :: i,j,ipoint,k,l
integer :: ii , jj
double precision :: weight,accu_relat, accu_abs, contrib
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
double precision, allocatable :: ints(:,:,:)
allocate(ints(ao_num, ao_num, n_points_final_grid))
! do ipoint = 1, n_points_final_grid
! do i = 1, ao_num
! do j = 1, ao_num
! read(33,*)ints(j,i,ipoint)
! enddo
! enddo
! enddo
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
array_ref = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
array(j,i,l,k) += int2_grad1u2_grad2u2_env2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
! !array(j,i,l,k) += int2_grad1u2_grad2u2_env2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
! array_ref(j,i,l,k) += int2_grad1u2_grad2u2_env2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
! !array(j,i,l,k) += ints(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
! array_ref(j,i,l,k) += int2_grad1u2_grad2u2_env2(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
array_ref(j,i,l,k) += ints(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
! if(dabs(int2_grad1u2_grad2u2_env2_test(j,i,ipoint)).gt.1.d-6)then
! if(dabs(int2_grad1u2_grad2u2_env2_test(j,i,ipoint) - int2_grad1u2_grad2u2_env2_test(j,i,ipoint)).gt.1.d-6)then
! print*,j,i,ipoint
! print*,int2_grad1u2_grad2u2_env2_test(j,i,ipoint) , int2_grad1u2_grad2u2_env2_test(j,i,ipoint), dabs(int2_grad1u2_grad2u2_env2_test(j,i,ipoint) - int2_grad1u2_grad2u2_env2_test(j,i,ipoint))
! print*,int2_grad1u2_grad2u2_env2_test(i,j,ipoint) , int2_grad1u2_grad2u2_env2_test(i,j,ipoint), dabs(int2_grad1u2_grad2u2_env2_test(i,j,ipoint) - int2_grad1u2_grad2u2_env2_test(i,j,ipoint))
! stop
! endif
! endif
enddo
enddo
enddo
enddo
enddo
double precision :: e_ref, e_new
accu_relat = 0.d0
accu_abs = 0.d0
e_ref = 0.d0
e_new = 0.d0
do ii = 1, elec_alpha_num
do jj = ii, elec_alpha_num
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
e_ref += mo_coef(j,ii) * mo_coef(i,ii) * array_ref(j,i,l,k) * mo_coef(l,jj) * mo_coef(k,jj)
e_new += mo_coef(j,ii) * mo_coef(i,ii) * array(j,i,l,k) * mo_coef(l,jj) * mo_coef(k,jj)
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
accu_abs += contrib
! if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
! accu_relat += contrib/dabs(array_ref(j,i,l,k))
! endif
enddo
enddo
enddo
enddo
enddo
enddo
print*,'e_ref = ',e_ref
print*,'e_new = ',e_new
! print*,'accu_abs = ',accu_abs/dble(ao_num)**4
! print*,'accu_relat = ',accu_relat/dble(ao_num)**4
end
subroutine routine_int2_u2_env2
implicit none
integer :: i,j,ipoint,k,l
double precision :: weight,accu_relat, accu_abs, contrib
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
array_ref = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
array(j,i,l,k) += int2_u2_env2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
array_ref(j,i,l,k) += int2_u2_env2(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
enddo
enddo
enddo
enddo
enddo
accu_relat = 0.d0
accu_abs = 0.d0
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
accu_abs += contrib
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
accu_relat += contrib/dabs(array_ref(j,i,l,k))
endif
enddo
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'routine_int2_u2_env2'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
end
subroutine routine_int2_u_grad1u_x_env2
implicit none
integer :: i,j,ipoint,k,l,m
double precision :: weight,accu_relat, accu_abs, contrib
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
array_ref = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
do m = 1, 3
array(j,i,l,k) += int2_u_grad1u_x_env2_test(j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
array_ref(j,i,l,k) += int2_u_grad1u_x_env2 (j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
enddo
enddo
enddo
enddo
enddo
enddo
accu_relat = 0.d0
accu_abs = 0.d0
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
accu_abs += contrib
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
accu_relat += contrib/dabs(array_ref(j,i,l,k))
endif
enddo
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'routine_int2_u_grad1u_x_env2'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
end
subroutine routine_v_ij_u_cst_mu_env
implicit none
integer :: i,j,ipoint,k,l
double precision :: weight,accu_relat, accu_abs, contrib
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
array_ref = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
array(j,i,l,k) += v_ij_u_cst_mu_env_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
array_ref(j,i,l,k) += v_ij_u_cst_mu_env_fit (j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
enddo
enddo
enddo
enddo
enddo
accu_relat = 0.d0
accu_abs = 0.d0
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
accu_abs += contrib
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
accu_relat += contrib/dabs(array_ref(j,i,l,k))
endif
enddo
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'routine_v_ij_u_cst_mu_env'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
end
! ---
subroutine test_fock_3e_uhf_ao()
implicit none
integer :: i, j
double precision :: diff_tot, diff_ij, thr_ih, norm
double precision, allocatable :: fock_3e_uhf_ao_a_mo(:,:), fock_3e_uhf_ao_b_mo(:,:)
thr_ih = 1d-7
PROVIDE fock_a_tot_3e_bi_orth fock_b_tot_3e_bi_orth
PROVIDE fock_3e_uhf_ao_a fock_3e_uhf_ao_b
! ---
allocate(fock_3e_uhf_ao_a_mo(mo_num,mo_num))
call ao_to_mo_bi_ortho( fock_3e_uhf_ao_a , size(fock_3e_uhf_ao_a , 1) &
, fock_3e_uhf_ao_a_mo, size(fock_3e_uhf_ao_a_mo, 1) )
norm = 0.d0
diff_tot = 0.d0
do i = 1, mo_num
do j = 1, mo_num
diff_ij = dabs(fock_3e_uhf_ao_a_mo(j,i) - fock_a_tot_3e_bi_orth(j,i))
if(diff_ij .gt. thr_ih) then
print *, ' difference on ', j, i
print *, ' MANU : ', fock_a_tot_3e_bi_orth(j,i)
print *, ' UHF : ', fock_3e_uhf_ao_a_mo (j,i)
!stop
endif
norm += dabs(fock_a_tot_3e_bi_orth(j,i))
diff_tot += diff_ij
enddo
enddo
print *, ' diff on F_a = ', diff_tot / norm
print *, ' '
deallocate(fock_3e_uhf_ao_a_mo)
! ---
allocate(fock_3e_uhf_ao_b_mo(mo_num,mo_num))
call ao_to_mo_bi_ortho( fock_3e_uhf_ao_b , size(fock_3e_uhf_ao_b , 1) &
, fock_3e_uhf_ao_b_mo, size(fock_3e_uhf_ao_b_mo, 1) )
norm = 0.d0
diff_tot = 0.d0
do i = 1, mo_num
do j = 1, mo_num
diff_ij = dabs(fock_3e_uhf_ao_b_mo(j,i) - fock_b_tot_3e_bi_orth(j,i))
if(diff_ij .gt. thr_ih) then
print *, ' difference on ', j, i
print *, ' MANU : ', fock_b_tot_3e_bi_orth(j,i)
print *, ' UHF : ', fock_3e_uhf_ao_b_mo (j,i)
!stop
endif
norm += dabs(fock_b_tot_3e_bi_orth(j,i))
diff_tot += diff_ij
enddo
enddo
print *, ' diff on F_b = ', diff_tot/norm
print *, ' '
deallocate(fock_3e_uhf_ao_b_mo)
! ---
end subroutine test_fock_3e_uhf_ao()
! ---
subroutine test_fock_3e_uhf_mo()
implicit none
integer :: i, j
double precision :: diff_tot, diff_ij, thr_ih, norm
thr_ih = 1d-12
PROVIDE fock_a_tot_3e_bi_orth fock_b_tot_3e_bi_orth
PROVIDE fock_3e_uhf_mo_a fock_3e_uhf_mo_b
! ---
norm = 0.d0
diff_tot = 0.d0
do i = 1, mo_num
do j = 1, mo_num
diff_ij = dabs(fock_3e_uhf_mo_a(j,i) - fock_a_tot_3e_bi_orth(j,i))
if(diff_ij .gt. thr_ih) then
print *, ' difference on ', j, i
print *, ' MANU : ', fock_a_tot_3e_bi_orth(j,i)
print *, ' UHF : ', fock_3e_uhf_mo_a (j,i)
!stop
endif
norm += dabs(fock_a_tot_3e_bi_orth(j,i))
diff_tot += diff_ij
enddo
enddo
print *, ' diff on F_a = ', diff_tot / norm
print *, ' norm_a = ', norm
print *, ' '
! ---
norm = 0.d0
diff_tot = 0.d0
do i = 1, mo_num
do j = 1, mo_num
diff_ij = dabs(fock_3e_uhf_mo_b(j,i) - fock_b_tot_3e_bi_orth(j,i))
if(diff_ij .gt. thr_ih) then
print *, ' difference on ', j, i
print *, ' MANU : ', fock_b_tot_3e_bi_orth(j,i)
print *, ' UHF : ', fock_3e_uhf_mo_b (j,i)
!stop
endif
norm += dabs(fock_b_tot_3e_bi_orth(j,i))
diff_tot += diff_ij
enddo
enddo
print *, ' diff on F_b = ', diff_tot/norm
print *, ' norm_b = ', norm
print *, ' '
! ---
end
! ---
subroutine test_grid_points_ao
implicit none
integer :: i,j,ipoint,icount,icount_good, icount_bad,icount_full
double precision :: thr
thr = 1.d-10
! print*,'max_n_pts_grid_ao_prod = ',max_n_pts_grid_ao_prod
! print*,'n_pts_grid_ao_prod'
do i = 1, ao_num
do j = i, ao_num
icount = 0
icount_good = 0
icount_bad = 0
icount_full = 0
do ipoint = 1, n_points_final_grid
! if(dabs(int2_u_grad1u_x_env2_test(j,i,ipoint,1)) &
! + dabs(int2_u_grad1u_x_env2_test(j,i,ipoint,2)) &
! + dabs(int2_u_grad1u_x_env2_test(j,i,ipoint,3)) )
! if(dabs(int2_u2_env2_test(j,i,ipoint)).gt.thr)then
! icount += 1
! endif
if(dabs(v_ij_u_cst_mu_env_ng_1_test(j,i,ipoint)).gt.thr*0.1d0)then
icount_full += 1
endif
if(dabs(v_ij_u_cst_mu_env_test(j,i,ipoint)).gt.thr)then
icount += 1
if(dabs(v_ij_u_cst_mu_env_ng_1_test(j,i,ipoint)).gt.thr*0.1d0)then
icount_good += 1
else
print*,j,i,ipoint
print*,dabs(v_ij_u_cst_mu_env_test(j,i,ipoint)), dabs(v_ij_u_cst_mu_env_ng_1_test(j,i,ipoint)),dabs(v_ij_u_cst_mu_env_ng_1_test(j,i,ipoint))/dabs(v_ij_u_cst_mu_env_test(j,i,ipoint))
icount_bad += 1
endif
endif
! if(dabs(v_ij_u_cst_mu_env_ng_1_test(j,i,ipoint)).gt.thr)then
! endif
enddo
print*,''
print*,j,i
print*,icount,icount_full, icount_bad!,n_pts_grid_ao_prod(j,i)
print*,dble(icount)/dble(n_points_final_grid),dble(icount_full)/dble(n_points_final_grid)
! dble(n_pts_grid_ao_prod(j,i))/dble(n_points_final_grid)
! if(icount.gt.n_pts_grid_ao_prod(j,i))then
! print*,'pb !!'
! endif
enddo
enddo
end
subroutine test_int_gauss
implicit none
integer :: i,j
print*,'center'
do i = 1, ao_num
do j = i, ao_num
print*,j,i
print*,ao_prod_sigma(j,i),ao_overlap_abs_grid(j,i)
print*,ao_prod_center(1:3,j,i)
enddo
enddo
print*,''
double precision :: weight, r(3),integral_1,pi,center(3),f_r,alpha,distance,integral_2
center = 0.d0
pi = dacos(-1.d0)
integral_1 = 0.d0
integral_2 = 0.d0
alpha = 0.75d0
do i = 1, n_points_final_grid
! you get x, y and z of the ith grid point
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
distance = dsqrt( (r(1) - center(1))**2 + (r(2) - center(2))**2 + (r(3) - center(3))**2 )
f_r = dexp(-alpha * distance*distance)
! you add the contribution of the grid point to the integral
integral_1 += f_r * weight
integral_2 += f_r * distance * weight
enddo
print*,'integral_1 =',integral_1
print*,'(pi/alpha)**1.5 =',(pi / alpha)**1.5
print*,'integral_2 =',integral_2
print*,'(pi/alpha)**1.5 =',2.d0*pi / (alpha)**2
end
! ---
subroutine test_two_e_tc_non_hermit_integral()
implicit none
integer :: i, j
double precision :: diff_tot, diff, thr_ih, norm
thr_ih = 1d-10
PROVIDE two_e_tc_non_hermit_integral_beta two_e_tc_non_hermit_integral_alpha
PROVIDE two_e_tc_non_hermit_integral_seq_beta two_e_tc_non_hermit_integral_seq_alpha
! ---
norm = 0.d0
diff_tot = 0.d0
do i = 1, ao_num
do j = 1, ao_num
diff = dabs(two_e_tc_non_hermit_integral_seq_alpha(j,i) - two_e_tc_non_hermit_integral_alpha(j,i))
if(diff .gt. thr_ih) then
print *, ' difference on ', j, i
print *, ' seq : ', two_e_tc_non_hermit_integral_seq_alpha(j,i)
print *, ' // : ', two_e_tc_non_hermit_integral_alpha (j,i)
!stop
endif
norm += dabs(two_e_tc_non_hermit_integral_seq_alpha(j,i))
diff_tot += diff
enddo
enddo
print *, ' diff tot a = ', diff_tot / norm
print *, ' norm a = ', norm
print *, ' '
! ---
norm = 0.d0
diff_tot = 0.d0
do i = 1, ao_num
do j = 1, ao_num
diff = dabs(two_e_tc_non_hermit_integral_seq_beta(j,i) - two_e_tc_non_hermit_integral_beta(j,i))
if(diff .gt. thr_ih) then
print *, ' difference on ', j, i
print *, ' seq : ', two_e_tc_non_hermit_integral_seq_beta(j,i)
print *, ' // : ', two_e_tc_non_hermit_integral_beta (j,i)
!stop
endif
norm += dabs(two_e_tc_non_hermit_integral_seq_beta(j,i))
diff_tot += diff
enddo
enddo
print *, ' diff tot b = ', diff_tot / norm
print *, ' norm b = ', norm
print *, ' '
! ---
return
end
! ---
subroutine test_int2_grad1_u12_ao_test
implicit none
integer :: i,j,ipoint,m,k,l
double precision :: weight,accu_relat, accu_abs, contrib
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
allocate(array(ao_num, ao_num, ao_num, ao_num))
array = 0.d0
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
array_ref = 0.d0
do m = 1, 3
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
array(j,i,l,k) += int2_grad1_u12_ao_test(j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
array_ref(j,i,l,k) += int2_grad1_u12_ao(j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
enddo
enddo
enddo
enddo
enddo
enddo
accu_relat = 0.d0
accu_abs = 0.d0
do k = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
accu_abs += contrib
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
accu_relat += contrib/dabs(array_ref(j,i,l,k))
endif
enddo
enddo
enddo
enddo
print*,'******'
print*,'******'
print*,'test_int2_grad1_u12_ao_test'
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
end
! ---
subroutine test_fock_3e_uhf_mo_cs()
implicit none
integer :: i, j
double precision :: I_old, I_new
double precision :: diff_tot, diff, thr_ih, norm
! double precision :: t0, t1
! print*, ' Providing fock_a_tot_3e_bi_orth ...'
! call wall_time(t0)
! PROVIDE fock_a_tot_3e_bi_orth
! call wall_time(t1)
! print*, ' Wall time for fock_a_tot_3e_bi_orth =', t1 - t0
PROVIDE fock_3e_uhf_mo_cs fock_3e_uhf_mo_cs_old
thr_ih = 1d-8
norm = 0.d0
diff_tot = 0.d0
do i = 1, mo_num
do j = 1, mo_num
I_old = fock_3e_uhf_mo_cs_old(j,i)
I_new = fock_3e_uhf_mo_cs (j,i)
diff = dabs(I_old - I_new)
if(diff .gt. thr_ih) then
print *, ' problem in fock_3e_uhf_mo_cs on ', j, i
print *, ' old value = ', I_old
print *, ' new value = ', I_new
!stop
endif
norm += dabs(I_old)
diff_tot += diff
enddo
enddo
print *, ' diff tot (%) = ', 100.d0 * diff_tot / norm
return
end
! ---
subroutine test_fock_3e_uhf_mo_a()
implicit none
integer :: i, j
double precision :: I_old, I_new
double precision :: diff_tot, diff, thr_ih, norm
PROVIDE fock_3e_uhf_mo_a fock_3e_uhf_mo_a_old
thr_ih = 1d-8
norm = 0.d0
diff_tot = 0.d0
do i = 1, mo_num
do j = 1, mo_num
I_old = fock_3e_uhf_mo_a_old(j,i)
I_new = fock_3e_uhf_mo_a (j,i)
diff = dabs(I_old - I_new)
if(diff .gt. thr_ih) then
print *, ' problem in fock_3e_uhf_mo_a on ', j, i
print *, ' old value = ', I_old
print *, ' new value = ', I_new
!stop
endif
norm += dabs(I_old)
diff_tot += diff
enddo
enddo
print *, ' diff tot (%) = ', 100.d0 * diff_tot / norm
return
end
! ---
subroutine test_fock_3e_uhf_mo_b()
implicit none
integer :: i, j
double precision :: I_old, I_new
double precision :: diff_tot, diff, thr_ih, norm
PROVIDE fock_3e_uhf_mo_b fock_3e_uhf_mo_b_old
thr_ih = 1d-8
norm = 0.d0
diff_tot = 0.d0
do i = 1, mo_num
do j = 1, mo_num
I_old = fock_3e_uhf_mo_b_old(j,i)
I_new = fock_3e_uhf_mo_b (j,i)
diff = dabs(I_old - I_new)
if(diff .gt. thr_ih) then
print *, ' problem in fock_3e_uhf_mo_b on ', j, i
print *, ' old value = ', I_old
print *, ' new value = ', I_new
!stop
endif
norm += dabs(I_old)
diff_tot += diff
enddo
enddo
print *, ' diff tot (%) = ', 100.d0 * diff_tot / norm
return
end
! ---

11
src/becke_numerical_grid/extra_grid_vector.irp.f
View File

@ -70,17 +70,6 @@ END_PROVIDER
index_final_points_extra(2,i_count) = i
index_final_points_extra(3,i_count) = j
index_final_points_extra_reverse(k,i,j) = i_count
if(final_weight_at_r_vector_extra(i_count) .lt. 0.d0) then
print *, ' !!! WARNING !!!'
print *, ' negative weight !!!!'
print *, i_count, final_weight_at_r_vector_extra(i_count)
if(dabs(final_weight_at_r_vector_extra(i_count)) .lt. 1d-10) then
final_weight_at_r_vector_extra(i_count) = 0.d0
else
stop
endif
endif
enddo
enddo
enddo

11
src/becke_numerical_grid/grid_becke_vector.irp.f
View File

@ -67,17 +67,6 @@ END_PROVIDER
index_final_points(2,i_count) = i
index_final_points(3,i_count) = j
index_final_points_reverse(k,i,j) = i_count
if(final_weight_at_r_vector(i_count) .lt. 0.d0) then
print *, ' !!! WARNING !!!'
print *, ' negative weight !!!!'
print *, i_count, final_weight_at_r_vector(i_count)
if(dabs(final_weight_at_r_vector(i_count)) .lt. 1d-10) then
final_weight_at_r_vector(i_count) = 0.d0
else
stop
endif
endif
enddo
enddo
enddo

80
src/utils/util.irp.f
View File

@ -576,7 +576,7 @@ logical function is_same_spin(sigma_1, sigma_2)
is_same_spin = .false.
endif
end function is_same_spin
end
! ---
@ -596,7 +596,7 @@ function Kronecker_delta(i, j) result(delta)
delta = 0.d0
endif
end function Kronecker_delta
end
! ---
@ -634,7 +634,81 @@ subroutine diagonalize_sym_matrix(N, A, e)
print*,'Problem in diagonalize_sym_matrix (dsyev)!!'
endif
end subroutine diagonalize_sym_matrix
end
! ---
subroutine give_degen(A, n, shift, list_degen, n_degen_list)
BEGIN_DOC
! returns n_degen_list :: the number of degenerated SET of elements (i.e. with |A(i)-A(i+1)| below shift)
!
! for each of these sets, list_degen(1,i) = first degenerate element of the set i,
!
! list_degen(2,i) = last degenerate element of the set i.
END_DOC
implicit none
double precision, intent(in) :: A(n)
double precision, intent(in) :: shift
integer, intent(in) :: n
integer, intent(out) :: list_degen(2,n), n_degen_list
integer :: i, j, n_degen, k
logical :: keep_on
double precision, allocatable :: Aw(:)
list_degen = -1
allocate(Aw(n))
Aw = A
i=1
k = 0
do while(i.lt.n)
if(dabs(Aw(i)-Aw(i+1)).lt.shift)then
k+=1
j=1
list_degen(1,k) = i
keep_on = .True.
do while(keep_on)
if(i+j.gt.n)then
keep_on = .False.
exit
endif
if(dabs(Aw(i)-Aw(i+j)).lt.shift)then
j+=1
else
keep_on=.False.
exit
endif
enddo
n_degen = j
list_degen(2,k) = list_degen(1,k)-1 + n_degen
j=0
keep_on = .True.
do while(keep_on)
if(i+j+1.gt.n)then
keep_on = .False.
exit
endif
if(dabs(Aw(i+j)-Aw(i+j+1)).lt.shift)then
Aw(i+j) += (j-n_degen/2) * shift
j+=1
else
keep_on = .False.
exit
endif
enddo
Aw(i+n_degen-1) += (n_degen-1-n_degen/2) * shift
i+=n_degen
else
i+=1
endif
enddo
n_degen_list = k
end
! ---