PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-19 12:32:30 +01:00
Code Releases Activity

clean fork with + TC stuffs

Browse Source
This commit is contained in:
Abdallah Ammar 2023-01-16 23:36:05 +01:00
parent 7ba01f37b4
commit 92a4e33f8a
57 changed files with 6528 additions and 972 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

67
src/ao_many_one_e_ints/ao_gaus_gauss.irp.f
View File

@ -156,6 +156,53 @@ end function overlap_gauss_r12_ao
! --
double precision function overlap_abs_gauss_r12_ao(D_center, delta, i, j)
BEGIN_DOC
! \int dr AO_i(r) AO_j(r) e^{-delta |r-D_center|^2}
END_DOC
implicit none
integer, intent(in) :: i, j
double precision, intent(in) :: D_center(3), delta
integer :: power_A(3), power_B(3), l, k
double precision :: A_center(3), B_center(3), alpha, beta, coef, coef1, analytical_j
double precision, external :: overlap_abs_gauss_r12
overlap_abs_gauss_r12_ao = 0.d0
if(ao_overlap_abs(j,i).lt.1.d-12) then
return
endif
power_A(1:3) = ao_power(i,1:3)
power_B(1:3) = ao_power(j,1:3)
A_center(1:3) = nucl_coord(ao_nucl(i),1:3)
B_center(1:3) = nucl_coord(ao_nucl(j),1:3)
do l = 1, ao_prim_num(i)
alpha = ao_expo_ordered_transp (l,i)
coef1 = ao_coef_normalized_ordered_transp(l,i)
do k = 1, ao_prim_num(j)
beta = ao_expo_ordered_transp(k,j)
coef = coef1 * ao_coef_normalized_ordered_transp(k,j)
if(dabs(coef) .lt. 1d-12) cycle
analytical_j = overlap_abs_gauss_r12(D_center, delta, A_center, B_center, power_A, power_B, alpha, beta)
overlap_abs_gauss_r12_ao += dabs(coef * analytical_j)
enddo
enddo
end function overlap_gauss_r12_ao
! --
subroutine overlap_gauss_r12_ao_v(D_center, LD_D, delta, i, j, resv, LD_resv, n_points)
BEGIN_DOC
@ -177,7 +224,7 @@ subroutine overlap_gauss_r12_ao_v(D_center, LD_D, delta, i, j, resv, LD_resv, n_
double precision, allocatable :: analytical_j(:)
resv(:) = 0.d0
if(ao_overlap_abs(j,i).lt.1.d-12) then
if(ao_overlap_abs(j,i) .lt. 1.d-12) then
return
endif
@ -313,9 +360,7 @@ subroutine overlap_gauss_r12_ao_with1s_v(B_center, beta, D_center, LD_D, delta,
ASSERT(beta .gt. 0.d0)
if(beta .lt. 1d-10) then
call overlap_gauss_r12_ao_v(D_center, LD_D, delta, i, j, resv, LD_resv, n_points)
return
endif
@ -332,19 +377,20 @@ subroutine overlap_gauss_r12_ao_with1s_v(B_center, beta, D_center, LD_D, delta,
A1_center(1:3) = nucl_coord(ao_nucl(i),1:3)
A2_center(1:3) = nucl_coord(ao_nucl(j),1:3)
allocate (fact_g(n_points), G_center(n_points,3), analytical_j(n_points) )
allocate(fact_g(n_points), G_center(n_points,3), analytical_j(n_points))
bg = beta * gama_inv
dg = delta * gama_inv
bdg = bg * delta
do ipoint=1,n_points
do ipoint = 1, n_points
G_center(ipoint,1) = bg * B_center(1) + dg * D_center(ipoint,1)
G_center(ipoint,2) = bg * B_center(2) + dg * D_center(ipoint,2)
G_center(ipoint,3) = bg * B_center(3) + dg * D_center(ipoint,3)
fact_g(ipoint) = bdg * ( &
(B_center(1) - D_center(ipoint,1)) * (B_center(1) - D_center(ipoint,1)) &
+ (B_center(2) - D_center(ipoint,2)) * (B_center(2) - D_center(ipoint,2)) &
+ (B_center(3) - D_center(ipoint,3)) * (B_center(3) - D_center(ipoint,3)) )
fact_g(ipoint) = bdg * ( (B_center(1) - D_center(ipoint,1)) * (B_center(1) - D_center(ipoint,1)) &
+ (B_center(2) - D_center(ipoint,2)) * (B_center(2) - D_center(ipoint,2)) &
+ (B_center(3) - D_center(ipoint,3)) * (B_center(3) - D_center(ipoint,3)) )
if(fact_g(ipoint) < 10d0) then
fact_g(ipoint) = dexp(-fact_g(ipoint))
@ -368,8 +414,7 @@ subroutine overlap_gauss_r12_ao_with1s_v(B_center, beta, D_center, LD_D, delta,
do ipoint = 1, n_points
coef12f = coef12 * fact_g(ipoint)
resv(ipoint) += coef12f * analytical_j(ipoint)
end do
enddo
enddo
enddo

518
src/ao_many_one_e_ints/grad2_jmu_manu.irp.f Normal file
View File

@ -0,0 +1,518 @@
! ---
BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [1 - erf(mu r12)]^2
!
END_DOC
implicit none
integer :: i, j, ipoint, i_1s, i_fit
double precision :: r(3), expo_fit, coef_fit
double precision :: coef, beta, B_center(3)
double precision :: tmp
double precision :: wall0, wall1
double precision :: int_gauss, dsqpi_3_2, int_j1b
double precision :: factor_ij_1s, beta_ij, center_ij_1s(3), sq_pi_3_2
double precision, allocatable :: int_fit_v(:)
double precision, external :: overlap_gauss_r12_ao_with1s
print*, ' providing int2_grad1u2_grad2u2_j1b2_test ...'
sq_pi_3_2 = (dacos(-1.d0))**(1.5d0)
provide mu_erf final_grid_points_transp j1b_pen List_comb_thr_b3_coef
call wall_time(wall0)
int2_grad1u2_grad2u2_j1b2_test(:,:,:) = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit_v, tmp,int_gauss,int_j1b,factor_ij_1s,beta_ij,center_ij_1s) &
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points,List_comb_thr_b3_size, &
!$OMP final_grid_points_transp, ng_fit_jast, &
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
!$OMP List_comb_thr_b3_cent, int2_grad1u2_grad2u2_j1b2_test, ao_abs_comb_b3_j1b, &
!$OMP ao_overlap_abs,sq_pi_3_2)
!$OMP DO SCHEDULE(dynamic)
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
if(ao_overlap_abs(j,i) .lt. 1.d-12) then
cycle
endif
do i_1s = 1, List_comb_thr_b3_size(j,i)
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_1_erf_x_2(i_fit)
!DIR$ FORCEINLINE
call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit) * coef
! if(dabs(coef_fit*factor_ij_1s*int_j1b).lt.1.d-10)cycle ! old version
if(dabs(coef_fit*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.1.d-10)cycle
! call overlap_gauss_r12_ao_with1s_v(B_center, beta, final_grid_points_transp, &
! expo_fit, i, j, int_fit_v, n_points_final_grid)
int_gauss = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) += coef_fit * int_gauss
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, i-1
int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) = int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_grad1u2_grad2u2_j1b2_test', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao_num, n_points_final_grid)]
!
! BEGIN_DOC
! !
! ! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [1 - erf(mu r12)]^2
! !
! END_DOC
!
implicit none
integer :: i, j, ipoint, i_1s, i_fit
double precision :: r(3), expo_fit, coef_fit
double precision :: coef, beta, B_center(3)
double precision :: tmp
double precision :: wall0, wall1
double precision, allocatable :: int_fit_v(:),big_array(:,:,:)
double precision, external :: overlap_gauss_r12_ao_with1s
print*, ' providing int2_grad1u2_grad2u2_j1b2_test_v ...'
provide mu_erf final_grid_points_transp j1b_pen
call wall_time(wall0)
double precision :: int_j1b
big_array(:,:,:) = 0.d0
allocate(big_array(n_points_final_grid,ao_num, ao_num))
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center,&
!$OMP coef_fit, expo_fit, int_fit_v, tmp,int_j1b) &
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size,&
!$OMP final_grid_points_transp, ng_fit_jast, &
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
!$OMP List_comb_thr_b3_cent, big_array,&
!$OMP ao_abs_comb_b3_j1b,ao_overlap_abs)
!
allocate(int_fit_v(n_points_final_grid))
!$OMP DO SCHEDULE(dynamic)
do i = 1, ao_num
do j = i, ao_num
if(ao_overlap_abs(j,i) .lt. 1.d-12) then
cycle
endif
do i_1s = 1, List_comb_thr_b3_size(j,i)
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
! if(dabs(coef)*dabs(int_j1b).lt.1.d-15)cycle
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_1_erf_x_2(i_fit)
coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit) * coef
call overlap_gauss_r12_ao_with1s_v(B_center, beta, final_grid_points_transp, size(final_grid_points_transp,1),&
expo_fit, i, j, int_fit_v, size(int_fit_v,1),n_points_final_grid)
do ipoint = 1, n_points_final_grid
big_array(ipoint,j,i) += coef_fit * int_fit_v(ipoint)
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
deallocate(int_fit_v)
!$OMP END PARALLEL
do i = 1, ao_num
do j = i, ao_num
do ipoint = 1, n_points_final_grid
int2_grad1u2_grad2u2_j1b2_test_v(j,i,ipoint) = big_array(ipoint,j,i)
enddo
enddo
enddo
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
int2_grad1u2_grad2u2_j1b2_test_v(j,i,ipoint) = big_array(ipoint,i,j)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_grad1u2_grad2u2_j1b2_test_v', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [u_12^mu]^2
!
END_DOC
implicit none
integer :: i, j, ipoint, i_1s, i_fit
double precision :: r(3), int_fit, expo_fit, coef_fit
double precision :: coef, beta, B_center(3), tmp
double precision :: wall0, wall1,int_j1b
double precision, external :: overlap_gauss_r12_ao
double precision, external :: overlap_gauss_r12_ao_with1s
double precision :: factor_ij_1s,beta_ij,center_ij_1s(3),sq_pi_3_2
print*, ' providing int2_u2_j1b2_test ...'
sq_pi_3_2 = (dacos(-1.d0))**(1.5d0)
provide mu_erf final_grid_points j1b_pen
call wall_time(wall0)
int2_u2_j1b2_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, tmp, int_j1b,factor_ij_1s,beta_ij,center_ij_1s) &
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_x_2, coef_gauss_j_mu_x_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo,sq_pi_3_2, &
!$OMP List_comb_thr_b3_cent, int2_u2_j1b2_test,ao_abs_comb_b3_j1b)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
tmp = 0.d0
do i_1s = 1, List_comb_thr_b3_size(j,i)
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_x_2(i_fit)
coef_fit = coef_gauss_j_mu_x_2(i_fit)
!DIR$ FORCEINLINE
call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
! if(dabs(coef_fit*coef*factor_ij_1s*int_j1b).lt.1.d-10)cycle ! old version
if(dabs(coef_fit*coef*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.1.d-10)cycle
! ---
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
tmp += coef * coef_fit * int_fit
enddo
! ---
enddo
int2_u2_j1b2_test(j,i,ipoint) = tmp
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
int2_u2_j1b2_test(j,i,ipoint) = int2_u2_j1b2_test(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_u2_j1b2_test', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_DOC
!
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 u_12^mu [\grad_1 u_12^mu] r2
!
END_DOC
implicit none
integer :: i, j, ipoint, i_1s, i_fit
double precision :: r(3), int_fit(3), expo_fit, coef_fit
double precision :: coef, beta, B_center(3), dist
double precision :: alpha_1s, alpha_1s_inv, centr_1s(3), expo_coef_1s, coef_tmp
double precision :: tmp_x, tmp_y, tmp_z, int_j1b
double precision :: wall0, wall1, sq_pi_3_2,sq_alpha
print*, ' providing int2_u_grad1u_x_j1b2_test ...'
sq_pi_3_2 = dacos(-1.D0)**(1.d0)
provide mu_erf final_grid_points j1b_pen
call wall_time(wall0)
int2_u_grad1u_x_j1b2_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, alpha_1s, dist, &
!$OMP alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp, &
!$OMP tmp_x, tmp_y, tmp_z,int_j1b,sq_alpha) &
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_x_j1b2_test,ao_abs_comb_b3_j1b,sq_pi_3_2)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
tmp_x = 0.d0
tmp_y = 0.d0
tmp_z = 0.d0
do i_1s = 1, List_comb_thr_b3_size(j,i)
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_1_erf(i_fit)
coef_fit = coef_gauss_j_mu_1_erf(i_fit)
dist = (B_center(1) - r(1)) * (B_center(1) - r(1)) &
+ (B_center(2) - r(2)) * (B_center(2) - r(2)) &
+ (B_center(3) - r(3)) * (B_center(3) - r(3))
alpha_1s = beta + expo_fit
alpha_1s_inv = 1.d0 / alpha_1s
centr_1s(1) = alpha_1s_inv * (beta * B_center(1) + expo_fit * r(1))
centr_1s(2) = alpha_1s_inv * (beta * B_center(2) + expo_fit * r(2))
centr_1s(3) = alpha_1s_inv * (beta * B_center(3) + expo_fit * r(3))
expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist
coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
sq_alpha = alpha_1s_inv * dsqrt(alpha_1s_inv)
! if(dabs(coef_tmp*int_j1b) .lt. 1d-10) cycle ! old version
if(dabs(coef_tmp*int_j1b*sq_pi_3_2*sq_alpha) .lt. 1d-10) cycle
call NAI_pol_x_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r, int_fit)
tmp_x += coef_tmp * int_fit(1)
tmp_y += coef_tmp * int_fit(2)
tmp_z += coef_tmp * int_fit(3)
enddo
! ---
enddo
int2_u_grad1u_x_j1b2_test(j,i,ipoint,1) = tmp_x
int2_u_grad1u_x_j1b2_test(j,i,ipoint,2) = tmp_y
int2_u_grad1u_x_j1b2_test(j,i,ipoint,3) = tmp_z
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
int2_u_grad1u_x_j1b2_test(j,i,ipoint,1) = int2_u_grad1u_x_j1b2_test(i,j,ipoint,1)
int2_u_grad1u_x_j1b2_test(j,i,ipoint,2) = int2_u_grad1u_x_j1b2_test(i,j,ipoint,2)
int2_u_grad1u_x_j1b2_test(j,i,ipoint,3) = int2_u_grad1u_x_j1b2_test(i,j,ipoint,3)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_u_grad1u_x_j1b2_test', wall1 - wall0
END_PROVIDER
BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 u_12^mu [\grad_1 u_12^mu]
!
END_DOC
implicit none
integer :: i, j, ipoint, i_1s, i_fit
double precision :: r(3), int_fit, expo_fit, coef_fit, coef_tmp
double precision :: coef, beta, B_center(3), dist
double precision :: alpha_1s, alpha_1s_inv, centr_1s(3), expo_coef_1s, tmp
double precision :: wall0, wall1
double precision, external :: NAI_pol_mult_erf_ao_with1s
double precision :: j12_mu_r12,int_j1b
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2
double precision :: beta_ij,center_ij_1s(3),factor_ij_1s
print*, ' providing int2_u_grad1u_j1b2_test ...'
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
provide mu_erf final_grid_points j1b_pen ao_overlap_abs List_comb_thr_b3_cent
call wall_time(wall0)
int2_u_grad1u_j1b2_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, tmp, alpha_1s, dist, &
!$OMP beta_ij,center_ij_1s,factor_ij_1s, &
!$OMP int_j1b,alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
!$OMP ao_prod_dist_grid, ao_prod_sigma, ao_overlap_abs_grid,ao_prod_center,dsqpi_3_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, ao_abs_comb_b3_j1b, &
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_j1b2_test)
!$OMP DO
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-10)cycle
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
tmp = 0.d0
do i_1s = 1, List_comb_thr_b3_size(j,i)
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
dist = (B_center(1) - r(1)) * (B_center(1) - r(1)) &
+ (B_center(2) - r(2)) * (B_center(2) - r(2)) &
+ (B_center(3) - r(3)) * (B_center(3) - r(3))
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_1_erf(i_fit)
call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
if(factor_ij_1s*dabs(coef*int_j1b)*dsqpi_3_2*beta_ij**(-1.5d0).lt.1.d-15)cycle
coef_fit = coef_gauss_j_mu_1_erf(i_fit)
alpha_1s = beta + expo_fit
alpha_1s_inv = 1.d0 / alpha_1s
centr_1s(1) = alpha_1s_inv * (beta * B_center(1) + expo_fit * r(1))
centr_1s(2) = alpha_1s_inv * (beta * B_center(2) + expo_fit * r(2))
centr_1s(3) = alpha_1s_inv * (beta * B_center(3) + expo_fit * r(3))
expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist
if(expo_coef_1s .gt. 20.d0) cycle
coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
if(dabs(coef_tmp) .lt. 1d-08) cycle
int_fit = NAI_pol_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r)
tmp += coef_tmp * int_fit
enddo
enddo
int2_u_grad1u_j1b2_test(j,i,ipoint) = tmp
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
int2_u_grad1u_j1b2_test(j,i,ipoint) = int2_u_grad1u_j1b2_test(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_u_grad1u_j1b2_test', wall1 - wall0
END_PROVIDER
! ---

49
src/ao_many_one_e_ints/grad2_jmu_modif.irp.f
View File

@ -19,9 +19,11 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
double precision, external :: overlap_gauss_r12_ao
double precision, external :: overlap_gauss_r12_ao_with1s
provide mu_erf final_grid_points j1b_pen
print*, ' providing int2_grad1u2_grad2u2_j1b2 ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
int2_grad1u2_grad2u2_j1b2 = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
@ -51,7 +53,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += -0.25d0 * coef_fit * int_fit
if(dabs(int_fit) .lt. 1d-10) cycle
! if(dabs(coef_fit*int_fit) .lt. 1d-12) cycle
! ---
@ -88,7 +90,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
enddo
call wall_time(wall1)
print*, ' wall time for int2_grad1u2_grad2u2_j1b2', wall1 - wall0
print*, ' wall time for int2_grad1u2_grad2u2_j1b2 =', wall1 - wall0
END_PROVIDER
@ -111,9 +113,11 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final
double precision, external :: overlap_gauss_r12_ao
double precision, external :: overlap_gauss_r12_ao_with1s
provide mu_erf final_grid_points j1b_pen
print*, ' providing int2_u2_j1b2 ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
int2_u2_j1b2 = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
@ -143,7 +147,7 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += coef_fit * int_fit
if(dabs(int_fit) .lt. 1d-10) cycle
! if(dabs(coef_fit*int_fit) .lt. 1d-12) cycle
! ---
@ -186,7 +190,7 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (3, ao_num, ao_num, n_points_final_grid)]
BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_DOC
!
@ -202,9 +206,11 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (3, ao_num, ao_num, n_p
double precision :: tmp_x, tmp_y, tmp_z
double precision :: wall0, wall1
provide mu_erf final_grid_points j1b_pen
print*, ' providing int2_u_grad1u_x_j1b2 ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
int2_u_grad1u_x_j1b2 = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
@ -241,7 +247,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (3, ao_num, ao_num, n_p
tmp_x += coef_fit * int_fit(1)
tmp_y += coef_fit * int_fit(2)
tmp_z += coef_fit * int_fit(3)
if( (dabs(int_fit(1)) + dabs(int_fit(2)) + dabs(int_fit(3))) .lt. 3d-10 ) cycle
! if( dabs(coef_fit)*(dabs(int_fit(1)) + dabs(int_fit(2)) + dabs(int_fit(3))) .lt. 3d-10 ) cycle
! ---
@ -265,7 +271,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (3, ao_num, ao_num, n_p
expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist
coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
if(dabs(coef_tmp) .lt. 1d-10) cycle
! if(dabs(coef_tmp) .lt. 1d-12) cycle
call NAI_pol_x_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r, int_fit)
@ -278,9 +284,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (3, ao_num, ao_num, n_p
enddo
int2_u_grad1u_x_j1b2(1,j,i,ipoint) = tmp_x
int2_u_grad1u_x_j1b2(2,j,i,ipoint) = tmp_y
int2_u_grad1u_x_j1b2(3,j,i,ipoint) = tmp_z
int2_u_grad1u_x_j1b2(j,i,ipoint,1) = tmp_x
int2_u_grad1u_x_j1b2(j,i,ipoint,2) = tmp_y
int2_u_grad1u_x_j1b2(j,i,ipoint,3) = tmp_z
enddo
enddo
enddo
@ -290,15 +296,15 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (3, ao_num, ao_num, n_p
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
int2_u_grad1u_x_j1b2(1,j,i,ipoint) = int2_u_grad1u_x_j1b2(1,i,j,ipoint)
int2_u_grad1u_x_j1b2(2,j,i,ipoint) = int2_u_grad1u_x_j1b2(2,i,j,ipoint)
int2_u_grad1u_x_j1b2(3,j,i,ipoint) = int2_u_grad1u_x_j1b2(3,i,j,ipoint)
int2_u_grad1u_x_j1b2(j,i,ipoint,1) = int2_u_grad1u_x_j1b2(i,j,ipoint,1)
int2_u_grad1u_x_j1b2(j,i,ipoint,2) = int2_u_grad1u_x_j1b2(i,j,ipoint,2)
int2_u_grad1u_x_j1b2(j,i,ipoint,3) = int2_u_grad1u_x_j1b2(i,j,ipoint,3)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_u_grad1u_x_j1b2', wall1 - wall0
print*, ' wall time for int2_u_grad1u_x_j1b2 = ', wall1 - wall0
END_PROVIDER
@ -320,9 +326,11 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2, (ao_num, ao_num, n_points
double precision :: wall0, wall1
double precision, external :: NAI_pol_mult_erf_ao_with1s
provide mu_erf final_grid_points j1b_pen
print*, ' providing int2_u_grad1u_j1b2 ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
int2_u_grad1u_j1b2 = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
@ -351,7 +359,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2, (ao_num, ao_num, n_points
! ---
int_fit = NAI_pol_mult_erf_ao_with1s(i, j, expo_fit, r, 1.d+9, r)
if(dabs(int_fit) .lt. 1d-10) cycle
! if(dabs(coef_fit)*dabs(int_fit) .lt. 1d-12) cycle
tmp += coef_fit * int_fit
@ -375,9 +383,10 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2, (ao_num, ao_num, n_points
centr_1s(3) = alpha_1s_inv * (beta * B_center(3) + expo_fit * r(3))
expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist
if(expo_coef_1s .gt. 80.d0) cycle
coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
if(dabs(coef_tmp) .lt. 1d-10) cycle
if(dabs(coef_tmp) .lt. 1d-12) cycle
int_fit = NAI_pol_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r)
tmp += coef_tmp * int_fit

22
src/ao_many_one_e_ints/grad2_jmu_modif_vect.irp.f
View File

@ -241,7 +241,7 @@
!
!! ---
!
!BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (3, ao_num, ao_num, n_points_final_grid)]
!BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_points_final_grid, 3)]
!
! BEGIN_DOC
! !
@ -308,7 +308,7 @@
!
! ! ---
!
! int2_u_grad1u_x_j1b2(1,j,i,ipoint) += coef_fit * int_fit_v(ipoint,1)
! int2_u_grad1u_x_j1b2(j,i,ipoint,1) += coef_fit * int_fit_v(ipoint,1)
!
! if(dabs(int_fit_v(ipoint,1)) .gt. 1d-10) then
! i_mask_grid1 += 1
@ -320,7 +320,7 @@
!
! ! ---
!
! int2_u_grad1u_x_j1b2(2,j,i,ipoint) += coef_fit * int_fit_v(ipoint,2)
! int2_u_grad1u_x_j1b2(j,i,ipoint,2) += coef_fit * int_fit_v(ipoint,2)
!
! if(dabs(int_fit_v(ipoint,2)) .gt. 1d-10) then
! i_mask_grid2 += 1
@ -332,7 +332,7 @@
!
! ! ---
!
! int2_u_grad1u_x_j1b2(3,j,i,ipoint) += coef_fit * int_fit_v(ipoint,3)
! int2_u_grad1u_x_j1b2(j,i,ipoint,3) += coef_fit * int_fit_v(ipoint,3)
!
! if(dabs(int_fit_v(ipoint,3)) .gt. 1d-10) then
! i_mask_grid3 += 1
@ -408,15 +408,15 @@
! call NAI_pol_x_mult_erf_ao_with1s_v(i, j, alpha_1s, centr_1s, n_points_final_grid, 1.d+9, r_mask_grid, n_points_final_grid, int_fit_v, n_points_final_grid, i_mask_grid)
!
! do ipoint = 1, i_mask_grid1
! int2_u_grad1u_x_j1b2(1,j,i,n_mask_grid(ipoint,1)) += coef * dexp(-expo_coef_1s * dist(ipoint,1)) * int_fit_v(ipoint,1)
! int2_u_grad1u_x_j1b2(j,i,n_mask_grid(ipoint,1),1) += coef * dexp(-expo_coef_1s * dist(ipoint,1)) * int_fit_v(ipoint,1)
! enddo
!
! do ipoint = 1, i_mask_grid2
! int2_u_grad1u_x_j1b2(2,j,i,n_mask_grid(ipoint,2)) += coef * dexp(-expo_coef_1s * dist(ipoint,2)) * int_fit_v(ipoint,2)
! int2_u_grad1u_x_j1b2(j,i,n_mask_grid(ipoint,2),2) += coef * dexp(-expo_coef_1s * dist(ipoint,2)) * int_fit_v(ipoint,2)
! enddo
!
! do ipoint = 1, i_mask_grid3
! int2_u_grad1u_x_j1b2(3,j,i,n_mask_grid(ipoint,3)) += coef * dexp(-expo_coef_1s * dist(ipoint,3)) * int_fit_v(ipoint,3)
! int2_u_grad1u_x_j1b2(j,i,n_mask_grid(ipoint,3),3) += coef * dexp(-expo_coef_1s * dist(ipoint,3)) * int_fit_v(ipoint,3)
! enddo
!
! enddo
@ -439,15 +439,15 @@
! do ipoint = 1, n_points_final_grid
! do i = 2, ao_num
! do j = 1, i-1
! int2_u_grad1u_x_j1b2(1,j,i,ipoint) = int2_u_grad1u_x_j1b2(1,i,j,ipoint)
! int2_u_grad1u_x_j1b2(2,j,i,ipoint) = int2_u_grad1u_x_j1b2(2,i,j,ipoint)
! int2_u_grad1u_x_j1b2(3,j,i,ipoint) = int2_u_grad1u_x_j1b2(3,i,j,ipoint)
! int2_u_grad1u_x_j1b2(j,i,ipoint,1) = int2_u_grad1u_x_j1b2(i,j,ipoint,1)
! int2_u_grad1u_x_j1b2(j,i,ipoint,2) = int2_u_grad1u_x_j1b2(i,j,ipoint,2)
! int2_u_grad1u_x_j1b2(j,i,ipoint,3) = int2_u_grad1u_x_j1b2(i,j,ipoint,3)
! enddo
! enddo
! enddo
!
! call wall_time(wall1)
! print*, ' wall time for int2_u_grad1u_x_j1b2', wall1 - wall0
! print*, ' wall time for int2_u_grad1u_x_j1b2 =', wall1 - wall0
!
!END_PROVIDER
!

369
src/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f Normal file
View File

@ -0,0 +1,369 @@
! ---
BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int dr phi_i(r) phi_j(r) 1s_j1b(r) (erf(mu(R) |r - R| - 1) / |r - R|
!
END_DOC
implicit none
integer :: i, j, ipoint, i_1s
double precision :: r(3), int_mu, int_coulomb
double precision :: coef, beta, B_center(3)
double precision :: tmp,int_j1b
double precision :: wall0, wall1
double precision, external :: NAI_pol_mult_erf_ao_with1s
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2
print*, ' providing v_ij_erf_rk_cst_mu_j1b_test ...'
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
provide mu_erf final_grid_points j1b_pen
call wall_time(wall0)
v_ij_erf_rk_cst_mu_j1b_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, int_mu, int_coulomb, tmp, int_j1b)&
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b2_size, final_grid_points, &
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo, List_comb_thr_b2_cent,ao_abs_comb_b2_j1b, &
!$OMP v_ij_erf_rk_cst_mu_j1b_test, mu_erf, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2)
!$OMP DO
!do ipoint = 1, 10
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle
tmp = 0.d0
do i_1s = 1, List_comb_thr_b2_size(j,i)
coef = List_comb_thr_b2_coef (i_1s,j,i)
beta = List_comb_thr_b2_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
! TODO :: cycle on the 1 - erf(mur12)
int_mu = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
int_coulomb = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r)
tmp += coef * (int_mu - int_coulomb)
enddo
v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint) = tmp
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint) = v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for v_ij_erf_rk_cst_mu_j1b_test', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_DOC
! int dr x phi_i(r) phi_j(r) 1s_j1b(r) (erf(mu(R) |r - R|) - 1)/|r - R|
END_DOC
implicit none
integer :: i, j, ipoint, i_1s
double precision :: coef, beta, B_center(3), r(3), ints(3), ints_coulomb(3)
double precision :: tmp_x, tmp_y, tmp_z
double precision :: wall0, wall1
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2,int_j1b,factor_ij_1s,beta_ij,center_ij_1s
print*, ' providing x_v_ij_erf_rk_cst_mu_j1b_test ...'
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
provide expo_erfc_mu_gauss ao_prod_sigma ao_prod_center
call wall_time(wall0)
x_v_ij_erf_rk_cst_mu_j1b_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, ints, ints_coulomb, &
!$OMP int_j1b, tmp_x, tmp_y, tmp_z,factor_ij_1s,beta_ij,center_ij_1s) &
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b2_size, final_grid_points,&
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo, List_comb_thr_b2_cent, &
!$OMP x_v_ij_erf_rk_cst_mu_j1b_test, mu_erf,ao_abs_comb_b2_j1b, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma)
! !$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,expo_erfc_mu_gauss)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-10)cycle
tmp_x = 0.d0
tmp_y = 0.d0
tmp_z = 0.d0
do i_1s = 1, List_comb_thr_b2_size(j,i)
coef = List_comb_thr_b2_coef (i_1s,j,i)
beta = List_comb_thr_b2_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
! if(ao_prod_center(1,j,i).ne.10000.d0)then
! ! approximate 1 - erf(mu r12) by a gaussian * 10
! !DIR$ FORCEINLINE
! call gaussian_product(expo_erfc_mu_gauss,r, &
! ao_prod_sigma(j,i),ao_prod_center(1,j,i), &
! factor_ij_1s,beta_ij,center_ij_1s)
! if(dabs(coef * factor_ij_1s*int_j1b*10.d0 * dsqpi_3_2 * beta_ij**(-1.5d0)).lt.1.d-10)cycle
! endif
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, ints )
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, ints_coulomb)
tmp_x += coef * (ints(1) - ints_coulomb(1))
tmp_y += coef * (ints(2) - ints_coulomb(2))
tmp_z += coef * (ints(3) - ints_coulomb(3))
enddo
x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,1) = tmp_x
x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,2) = tmp_y
x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,3) = tmp_z
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,1) = x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,1)
x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,2) = x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,2)
x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,3) = x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,3)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for x_v_ij_erf_rk_cst_mu_j1b_test', wall1 - wall0
END_PROVIDER
! ---
! TODO analytically
BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2) u(mu, r12)
!
END_DOC
implicit none
integer :: i, j, ipoint, i_1s, i_fit
double precision :: r(3), int_fit, expo_fit, coef_fit
double precision :: coef, beta, B_center(3)
double precision :: tmp
double precision :: wall0, wall1
double precision, external :: overlap_gauss_r12_ao_with1s
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2,int_j1b
print*, ' providing v_ij_u_cst_mu_j1b_test ...'
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
provide mu_erf final_grid_points j1b_pen
call wall_time(wall0)
v_ij_u_cst_mu_j1b_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP beta_ij_u, factor_ij_1s_u, center_ij_1s_u, &
!$OMP coef_fit, expo_fit, int_fit, tmp,coeftot,int_j1b) &
!$OMP SHARED (n_points_final_grid, ao_num, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_thr_b2_size, &
!$OMP List_comb_thr_b2_cent, v_ij_u_cst_mu_j1b_test,ao_abs_comb_b2_j1b, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2)
!$OMP DO
!do ipoint = 1, 10
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle
tmp = 0.d0
do i_1s = 1, List_comb_thr_b2_size(j,i)
coef = List_comb_thr_b2_coef (i_1s,j,i)
beta = List_comb_thr_b2_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_x(i_fit)
coef_fit = coef_gauss_j_mu_x(i_fit)
coeftot = coef * coef_fit
if(dabs(coeftot).lt.1.d-15)cycle
double precision :: beta_ij_u, factor_ij_1s_u, center_ij_1s_u(3),coeftot
call gaussian_product(beta,B_center,expo_fit,r,factor_ij_1s_u,beta_ij_u,center_ij_1s_u)
if(factor_ij_1s_u*ao_overlap_abs_grid(j,i).lt.1.d-15)cycle
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
tmp += coef * coef_fit * int_fit
enddo
enddo
v_ij_u_cst_mu_j1b_test(j,i,ipoint) = tmp
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
v_ij_u_cst_mu_j1b_test(j,i,ipoint) = v_ij_u_cst_mu_j1b_test(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for v_ij_u_cst_mu_j1b_test', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2) u(mu, r12) with u(mu,r12) \approx 1/2 mu e^{-2.5 * mu (r12)^2}
!
END_DOC
implicit none
integer :: i, j, ipoint, i_1s
double precision :: r(3), int_fit, expo_fit, coef_fit
double precision :: coef, beta, B_center(3)
double precision :: tmp
double precision :: wall0, wall1
double precision, external :: overlap_gauss_r12_ao_with1s
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2,int_j1b
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
provide mu_erf final_grid_points j1b_pen
call wall_time(wall0)
v_ij_u_cst_mu_j1b_ng_1_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, &
!$OMP beta_ij_u, factor_ij_1s_u, center_ij_1s_u, &
!$OMP coef_fit, expo_fit, int_fit, tmp,coeftot,int_j1b) &
!$OMP SHARED (n_points_final_grid, ao_num, &
!$OMP final_grid_points, expo_good_j_mu_1gauss,coef_good_j_mu_1gauss, &
!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_thr_b2_size, &
!$OMP List_comb_thr_b2_cent, v_ij_u_cst_mu_j1b_ng_1_test,ao_abs_comb_b2_j1b, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2)
!$OMP DO
!do ipoint = 1, 10
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle
tmp = 0.d0
do i_1s = 1, List_comb_thr_b2_size(j,i)
coef = List_comb_thr_b2_coef (i_1s,j,i)
beta = List_comb_thr_b2_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.1.d-10)cycle
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
! do i_fit = 1, ng_fit_jast
expo_fit = expo_good_j_mu_1gauss
coef_fit = 1.d0
coeftot = coef * coef_fit
if(dabs(coeftot).lt.1.d-15)cycle
double precision :: beta_ij_u, factor_ij_1s_u, center_ij_1s_u(3),coeftot
call gaussian_product(beta,B_center,expo_fit,r,factor_ij_1s_u,beta_ij_u,center_ij_1s_u)
if(factor_ij_1s_u*ao_overlap_abs_grid(j,i).lt.1.d-15)cycle
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
tmp += coef * coef_fit * int_fit
! enddo
enddo
v_ij_u_cst_mu_j1b_ng_1_test(j,i,ipoint) = tmp
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
v_ij_u_cst_mu_j1b_ng_1_test(j,i,ipoint) = v_ij_u_cst_mu_j1b_ng_1_test(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for v_ij_u_cst_mu_j1b_ng_1_test', wall1 - wall0
END_PROVIDER
! ---

62
src/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f
View File

@ -17,9 +17,11 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_po
double precision :: wall0, wall1
double precision, external :: NAI_pol_mult_erf_ao_with1s
provide mu_erf final_grid_points j1b_pen
print *, ' providing v_ij_erf_rk_cst_mu_j1b ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
v_ij_erf_rk_cst_mu_j1b = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
@ -49,7 +51,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_po
int_mu = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
int_coulomb = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r)
if(dabs(int_mu - int_coulomb) .lt. 1d-10) cycle
! if(dabs(coef)*dabs(int_mu - int_coulomb) .lt. 1d-12) cycle
tmp += coef * (int_mu - int_coulomb)
@ -99,51 +101,23 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_
! int dr x phi_i(r) phi_j(r) 1s_j1b(r) (erf(mu(R) |r - R|) - 1)/|r - R|
END_DOC
implicit none
integer :: i, j, ipoint
double precision :: wall0, wall1
call wall_time(wall0)
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, ao_num
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,1) = x_v_ij_erf_rk_cst_mu_tmp_j1b(1,j,i,ipoint)
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,2) = x_v_ij_erf_rk_cst_mu_tmp_j1b(2,j,i,ipoint)
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,3) = x_v_ij_erf_rk_cst_mu_tmp_j1b(3,j,i,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for x_v_ij_erf_rk_cst_mu_j1b', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b, (3, ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
! int dr x phi_i(r) phi_j(r) 1s_j1b(r) (erf(mu(R) |r - R|) - 1)/|r - R|
END_DOC
implicit none
integer :: i, j, ipoint, i_1s
double precision :: coef, beta, B_center(3), r(3), ints(3), ints_coulomb(3)
double precision :: tmp_x, tmp_y, tmp_z
double precision :: wall0, wall1
print*, ' providing x_v_ij_erf_rk_cst_mu_j1b ...'
call wall_time(wall0)
x_v_ij_erf_rk_cst_mu_tmp_j1b = 0.d0
x_v_ij_erf_rk_cst_mu_j1b = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, ints, ints_coulomb, &
!$OMP tmp_x, tmp_y, tmp_z) &
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b2_size, final_grid_points,&
!$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, List_all_comb_b2_cent, &
!$OMP x_v_ij_erf_rk_cst_mu_tmp_j1b, mu_erf)
!$OMP x_v_ij_erf_rk_cst_mu_j1b, mu_erf)
!$OMP DO
!do ipoint = 1, 10
do ipoint = 1, n_points_final_grid
@ -169,7 +143,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b, (3, ao_num, ao_
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, ints )
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, ints_coulomb)
if( (dabs(ints(1)-ints_coulomb(1)) + dabs(ints(2)-ints_coulomb(2)) + dabs(ints(3)-ints_coulomb(3))) .lt. 3d-10) cycle
! if( dabs(coef)*(dabs(ints(1)-ints_coulomb(1)) + dabs(ints(2)-ints_coulomb(2)) + dabs(ints(3)-ints_coulomb(3))) .lt. 3d-10) cycle
tmp_x += coef * (ints(1) - ints_coulomb(1))
tmp_y += coef * (ints(2) - ints_coulomb(2))
@ -195,9 +169,9 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b, (3, ao_num, ao_
! ---
x_v_ij_erf_rk_cst_mu_tmp_j1b(1,j,i,ipoint) = tmp_x
x_v_ij_erf_rk_cst_mu_tmp_j1b(2,j,i,ipoint) = tmp_y
x_v_ij_erf_rk_cst_mu_tmp_j1b(3,j,i,ipoint) = tmp_z
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,1) = tmp_x
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,2) = tmp_y
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,3) = tmp_z
enddo
enddo
enddo
@ -207,15 +181,15 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b, (3, ao_num, ao_
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
x_v_ij_erf_rk_cst_mu_tmp_j1b(1,j,i,ipoint) = x_v_ij_erf_rk_cst_mu_tmp_j1b(1,i,j,ipoint)
x_v_ij_erf_rk_cst_mu_tmp_j1b(2,j,i,ipoint) = x_v_ij_erf_rk_cst_mu_tmp_j1b(2,i,j,ipoint)
x_v_ij_erf_rk_cst_mu_tmp_j1b(3,j,i,ipoint) = x_v_ij_erf_rk_cst_mu_tmp_j1b(3,i,j,ipoint)
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,1) = x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,1)
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,2) = x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,2)
x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,3) = x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,3)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for x_v_ij_erf_rk_cst_mu_tmp_j1b', wall1 - wall0
print*, ' wall time for x_v_ij_erf_rk_cst_mu_j1b =', wall1 - wall0
END_PROVIDER
@ -239,9 +213,11 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_
double precision, external :: overlap_gauss_r12_ao_with1s
provide mu_erf final_grid_points j1b_pen
print*, ' providing v_ij_u_cst_mu_j1b ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
v_ij_u_cst_mu_j1b = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
@ -277,7 +253,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_
B_center(3) = List_all_comb_b2_cent(3,1)
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
if(dabs(int_fit) .lt. 1d-10) cycle
! if(dabs(int_fit*coef) .lt. 1d-12) cycle
tmp += coef * coef_fit * int_fit

46
src/ao_many_one_e_ints/grad_related_ints.irp.f
View File

@ -17,6 +17,8 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu, (ao_num, ao_num, n_points
double precision :: NAI_pol_mult_erf_ao
print*, ' providing v_ij_erf_rk_cst_mu ...'
provide mu_erf final_grid_points
call wall_time(wall0)
@ -54,7 +56,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu, (ao_num, ao_num, n_points
enddo
call wall_time(wall1)
print*, ' wall time for v_ij_erf_rk_cst_mu ', wall1 - wall0
print*, ' wall time for v_ij_erf_rk_cst_mu = ', wall1 - wall0
END_PROVIDER
@ -73,6 +75,8 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_transp, (n_points_final_gr
double precision :: wall0, wall1
double precision :: NAI_pol_mult_erf_ao
print *, ' providing v_ij_erf_rk_cst_mu_transp ...'
provide mu_erf final_grid_points
call wall_time(wall0)
@ -107,7 +111,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_transp, (n_points_final_gr
enddo
call wall_time(wall1)
print *, ' wall time for v_ij_erf_rk_cst_mu_transp ', wall1 - wall0
print *, ' wall time for v_ij_erf_rk_cst_mu_transp = ', wall1 - wall0
END_PROVIDER
@ -124,6 +128,8 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp, (3, ao_num, ao_num,
double precision :: r(3), ints(3), ints_coulomb(3)
double precision :: wall0, wall1
print*, ' providing x_v_ij_erf_rk_cst_mu_tmp ...'
call wall_time(wall0)
!$OMP PARALLEL &
@ -162,13 +168,13 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp, (3, ao_num, ao_num,
enddo
call wall_time(wall1)
print*, ' wall time for x_v_ij_erf_rk_cst_mu_tmp', wall1 - wall0
print *, ' wall time for x_v_ij_erf_rk_cst_mu_tmp = ', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu, (ao_num, ao_num,n_points_final_grid,3)]
BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_DOC
! int dr x * phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/|r - R|
@ -178,6 +184,8 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu, (ao_num, ao_num,n_point
integer :: i, j, ipoint
double precision :: wall0, wall1
print *, ' providing x_v_ij_erf_rk_cst_mu ...'
call wall_time(wall0)
do ipoint = 1, n_points_final_grid
@ -191,7 +199,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu, (ao_num, ao_num,n_point
enddo
call wall_time(wall1)
print *, ' wall time for x_v_ij_erf_rk_cst_mu', wall1 - wall0
print *, ' wall time for x_v_ij_erf_rk_cst_mu = ', wall1 - wall0
END_PROVIDER
@ -207,6 +215,8 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_transp, (ao_num, ao_num,
integer :: i, j, ipoint
double precision :: wall0, wall1
print *, ' providing x_v_ij_erf_rk_cst_mu_transp ...'
call wall_time(wall0)
do ipoint = 1, n_points_final_grid
@ -220,13 +230,13 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_transp, (ao_num, ao_num,
enddo
call wall_time(wall1)
print *, ' wall time for x_v_ij_erf_rk_cst_mu_transp', wall1 - wall0
print *, ' wall time for x_v_ij_erf_rk_cst_mu_transp = ', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_transp_bis, (n_points_final_grid,ao_num, ao_num,3)]
BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_transp_bis, (n_points_final_grid, ao_num, ao_num, 3)]
BEGIN_DOC
! int dr x * phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/|r - R|
@ -236,6 +246,8 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_transp_bis, (n_points_fi
integer :: i, j, ipoint
double precision :: wall0, wall1
print *, ' providing x_v_ij_erf_rk_cst_mu_transp_bis ...'
call wall_time(wall0)
do i = 1, ao_num
@ -249,7 +261,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_transp_bis, (n_points_fi
enddo
call wall_time(wall1)
print *, ' wall time for x_v_ij_erf_rk_cst_mu_transp_bis', wall1 - wall0
print *, ' wall time for x_v_ij_erf_rk_cst_mu_transp_bis = ', wall1 - wall0
END_PROVIDER
@ -268,7 +280,9 @@ BEGIN_PROVIDER [ double precision, d_dx_v_ij_erf_rk_cst_mu_tmp, (3, n_points_fin
double precision :: r(3), ints(3), ints_coulomb(3)
double precision :: wall0, wall1
call wall_time(wall0)
print *, ' providing d_dx_v_ij_erf_rk_cst_mu_tmp ...'
call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
@ -295,7 +309,7 @@ BEGIN_PROVIDER [ double precision, d_dx_v_ij_erf_rk_cst_mu_tmp, (3, n_points_fin
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for d_dx_v_ij_erf_rk_cst_mu_tmp', wall1 - wall0
print *, ' wall time for d_dx_v_ij_erf_rk_cst_mu_tmp = ', wall1 - wall0
END_PROVIDER
@ -315,6 +329,8 @@ BEGIN_PROVIDER [ double precision, d_dx_v_ij_erf_rk_cst_mu, (n_points_final_grid
integer :: i, j, ipoint
double precision :: wall0, wall1
print *, ' providing d_dx_v_ij_erf_rk_cst_mu ...'
call wall_time(wall0)
do i = 1, ao_num
do j = 1, ao_num
@ -327,7 +343,7 @@ BEGIN_PROVIDER [ double precision, d_dx_v_ij_erf_rk_cst_mu, (n_points_final_grid
enddo
call wall_time(wall1)
print *, ' wall time for d_dx_v_ij_erf_rk_cst_mu', wall1 - wall0
print *, ' wall time for d_dx_v_ij_erf_rk_cst_mu = ', wall1 - wall0
END_PROVIDER
@ -348,6 +364,8 @@ BEGIN_PROVIDER [ double precision, x_d_dx_v_ij_erf_rk_cst_mu_tmp, (3, n_points_f
double precision :: r(3), ints(3), ints_coulomb(3)
double precision :: wall0, wall1
print *, ' providing x_d_dx_v_ij_erf_rk_cst_mu_tmp ...'
call wall_time(wall0)
!$OMP PARALLEL &
@ -375,7 +393,7 @@ BEGIN_PROVIDER [ double precision, x_d_dx_v_ij_erf_rk_cst_mu_tmp, (3, n_points_f
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for x_d_dx_v_ij_erf_rk_cst_mu_tmp', wall1 - wall0
print *, ' wall time for x_d_dx_v_ij_erf_rk_cst_mu_tmp = ', wall1 - wall0
END_PROVIDER
@ -395,6 +413,8 @@ BEGIN_PROVIDER [ double precision, x_d_dx_v_ij_erf_rk_cst_mu, (n_points_final_gr
integer :: i, j, ipoint
double precision :: wall0, wall1
print *, ' providing x_d_dx_v_ij_erf_rk_cst_mu ...'
call wall_time(wall0)
do i = 1, ao_num
@ -408,7 +428,7 @@ BEGIN_PROVIDER [ double precision, x_d_dx_v_ij_erf_rk_cst_mu, (n_points_final_gr
enddo
call wall_time(wall1)
print *, ' wall time for x_d_dx_v_ij_erf_rk_cst_mu', wall1 - wall0
print *, ' wall time for x_d_dx_v_ij_erf_rk_cst_mu = ', wall1 - wall0
END_PROVIDER

59
src/ao_many_one_e_ints/list_grid.irp.f Normal file
View File

@ -0,0 +1,59 @@
BEGIN_PROVIDER [ integer, n_pts_grid_ao_prod, (ao_num, ao_num)]
&BEGIN_PROVIDER [ integer, max_n_pts_grid_ao_prod]
implicit none
integer :: i,j,ipoint
double precision :: overlap, r(3),thr, overlap_abs_gauss_r12_ao,overlap_gauss_r12_ao
double precision :: sigma,dist,center_ij(3),fact_gauss, alpha, center(3)
n_pts_grid_ao_prod = 0
thr = 1.d-11
print*,' expo_good_j_mu_1gauss = ',expo_good_j_mu_1gauss
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, r, overlap, thr,fact_gauss, alpha, center,dist,sigma,center_ij) &
!$OMP SHARED (n_points_final_grid, ao_num, ao_overlap_abs_grid,n_pts_grid_ao_prod,expo_good_j_mu_1gauss,&
!$OMP final_grid_points,ao_prod_center,ao_prod_sigma,ao_nucl)
!$OMP DO
do i = 1, ao_num
! do i = 3,3
do j = 1, ao_num
! do i = 22,22
! do j = 9,9
center_ij(1:3) = ao_prod_center(1:3,j,i)
sigma = ao_prod_sigma(j,i)
sigma *= sigma
sigma = 0.5d0 /sigma
! if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-10)cycle
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
dist = (center_ij(1) - r(1))*(center_ij(1) - r(1))
dist += (center_ij(2) - r(2))*(center_ij(2) - r(2))
dist += (center_ij(3) - r(3))*(center_ij(3) - r(3))
dist = dsqrt(dist)
call gaussian_product(sigma, center_ij, expo_good_j_mu_1gauss, r, fact_gauss, alpha, center)
! print*,''
! print*,j,i,ao_overlap_abs_grid(j,i),ao_overlap_abs(j,i)
! print*,r
! print*,dist,sigma
! print*,fact_gauss
if( fact_gauss*ao_overlap_abs_grid(j,i).lt.1.d-11)cycle
if(ao_nucl(i) == ao_nucl(j))then
overlap = overlap_abs_gauss_r12_ao(r, expo_good_j_mu_1gauss, i, j)
else
overlap = overlap_gauss_r12_ao(r, expo_good_j_mu_1gauss, i, j)
endif
! print*,overlap
if(dabs(overlap).lt.thr)cycle
n_pts_grid_ao_prod(j,i) += 1
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
integer :: list(ao_num)
do i = 1, ao_num
list(i) = maxval(n_pts_grid_ao_prod(:,i))
enddo
max_n_pts_grid_ao_prod = maxval(list)
END_PROVIDER

15
src/ao_many_one_e_ints/listj1b.irp.f
View File

@ -102,6 +102,12 @@ END_PROVIDER
List_all_comb_b2_coef(i) = (-1.d0)**dble(phase) * dexp(-List_all_comb_b2_coef(i))
enddo
print *, ' coeff, expo & cent of list b2'
do i = 1, List_all_comb_b2_size
print*, i, List_all_comb_b2_coef(i), List_all_comb_b2_expo(i)
print*, List_all_comb_b2_cent(1,i), List_all_comb_b2_cent(2,i), List_all_comb_b2_cent(3,i)
enddo
END_PROVIDER
! ---
@ -168,7 +174,6 @@ END_PROVIDER
do j = 1, nucl_num
tmp_alphaj = dble(List_all_comb_b3(j,i)) * j1b_pen(j)
!print*, List_all_comb_b3(j,i), j1b_pen(j)
List_all_comb_b3_expo(i) += tmp_alphaj
List_all_comb_b3_cent(1,i) += tmp_alphaj * nucl_coord(j,1)
List_all_comb_b3_cent(2,i) += tmp_alphaj * nucl_coord(j,2)
@ -220,9 +225,11 @@ END_PROVIDER
List_all_comb_b3_coef(i) = (-1.d0)**dble(phase) * facto * dexp(-List_all_comb_b3_coef(i))
enddo
print *, ' 1st coeff & expo of lists'
print*, List_all_comb_b2_coef(1), List_all_comb_b2_expo(1)
print*, List_all_comb_b3_coef(1), List_all_comb_b3_expo(1)
print *, ' coeff, expo & cent of list b3'
do i = 1, List_all_comb_b3_size
print*, i, List_all_comb_b3_coef(i), List_all_comb_b3_expo(i)
print*, List_all_comb_b3_cent(1,i), List_all_comb_b3_cent(2,i), List_all_comb_b3_cent(3,i)
enddo
END_PROVIDER

191
src/ao_many_one_e_ints/listj1b_sorted.irp.f Normal file
View File

@ -0,0 +1,191 @@
BEGIN_PROVIDER [ integer, List_comb_thr_b2_size, (ao_num, ao_num)]
&BEGIN_PROVIDER [ integer, max_List_comb_thr_b2_size]
implicit none
integer :: i_1s,i,j,ipoint
double precision :: coef,beta,center(3),int_j1b,thr
double precision :: r(3),weight,dist
thr = 1.d-15
List_comb_thr_b2_size = 0
do i = 1, ao_num
do j = i, ao_num
do i_1s = 1, List_all_comb_b2_size
coef = List_all_comb_b2_coef (i_1s)
if(dabs(coef).lt.1.d-15)cycle
beta = List_all_comb_b2_expo (i_1s)
beta = max(beta,1.d-12)
center(1:3) = List_all_comb_b2_cent(1:3,i_1s)
int_j1b = 0.d0
do ipoint = 1, n_points_extra_final_grid
r(1:3) = final_grid_points_extra(1:3,ipoint)
weight = final_weight_at_r_vector_extra(ipoint)
dist = ( center(1) - r(1) )*( center(1) - r(1) )
dist += ( center(2) - r(2) )*( center(2) - r(2) )
dist += ( center(3) - r(3) )*( center(3) - r(3) )
int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
enddo
if(dabs(coef)*dabs(int_j1b).gt.thr)then
List_comb_thr_b2_size(j,i) += 1
endif
enddo
enddo
enddo
do i = 1, ao_num
do j = 1, i-1
List_comb_thr_b2_size(j,i) = List_comb_thr_b2_size(i,j)
enddo
enddo
integer :: list(ao_num)
do i = 1, ao_num
list(i) = maxval(List_comb_thr_b2_size(:,i))
enddo
max_List_comb_thr_b2_size = maxval(list)
END_PROVIDER
BEGIN_PROVIDER [ double precision, List_comb_thr_b2_coef, ( max_List_comb_thr_b2_size,ao_num, ao_num )]
&BEGIN_PROVIDER [ double precision, List_comb_thr_b2_expo, ( max_List_comb_thr_b2_size,ao_num, ao_num )]
&BEGIN_PROVIDER [ double precision, List_comb_thr_b2_cent, (3, max_List_comb_thr_b2_size,ao_num, ao_num )]
&BEGIN_PROVIDER [ double precision, ao_abs_comb_b2_j1b, ( max_List_comb_thr_b2_size ,ao_num, ao_num)]
implicit none
integer :: i_1s,i,j,ipoint,icount
double precision :: coef,beta,center(3),int_j1b,thr
double precision :: r(3),weight,dist
thr = 1.d-15
ao_abs_comb_b2_j1b = 10000000.d0
do i = 1, ao_num
do j = i, ao_num
icount = 0
do i_1s = 1, List_all_comb_b2_size
coef = List_all_comb_b2_coef (i_1s)
if(dabs(coef).lt.1.d-12)cycle
beta = List_all_comb_b2_expo (i_1s)
center(1:3) = List_all_comb_b2_cent(1:3,i_1s)
int_j1b = 0.d0
do ipoint = 1, n_points_extra_final_grid
r(1:3) = final_grid_points_extra(1:3,ipoint)
weight = final_weight_at_r_vector_extra(ipoint)
dist = ( center(1) - r(1) )*( center(1) - r(1) )
dist += ( center(2) - r(2) )*( center(2) - r(2) )
dist += ( center(3) - r(3) )*( center(3) - r(3) )
int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
enddo
if(dabs(coef)*dabs(int_j1b).gt.thr)then
icount += 1
List_comb_thr_b2_coef(icount,j,i) = coef
List_comb_thr_b2_expo(icount,j,i) = beta
List_comb_thr_b2_cent(1:3,icount,j,i) = center(1:3)
ao_abs_comb_b2_j1b(icount,j,i) = int_j1b
endif
enddo
enddo
enddo
do i = 1, ao_num
do j = 1, i-1
do icount = 1, List_comb_thr_b2_size(j,i)
List_comb_thr_b2_coef(icount,j,i) = List_comb_thr_b2_coef(icount,i,j)
List_comb_thr_b2_expo(icount,j,i) = List_comb_thr_b2_expo(icount,i,j)
List_comb_thr_b2_cent(1:3,icount,j,i) = List_comb_thr_b2_cent(1:3,icount,i,j)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, List_comb_thr_b3_size, (ao_num, ao_num)]
&BEGIN_PROVIDER [ integer, max_List_comb_thr_b3_size]
implicit none
integer :: i_1s,i,j,ipoint
double precision :: coef,beta,center(3),int_j1b,thr
double precision :: r(3),weight,dist
thr = 1.d-15
List_comb_thr_b3_size = 0
do i = 1, ao_num
do j = 1, ao_num
do i_1s = 1, List_all_comb_b3_size
coef = List_all_comb_b3_coef (i_1s)
beta = List_all_comb_b3_expo (i_1s)
center(1:3) = List_all_comb_b3_cent(1:3,i_1s)
if(dabs(coef).lt.thr)cycle
int_j1b = 0.d0
do ipoint = 1, n_points_extra_final_grid
r(1:3) = final_grid_points_extra(1:3,ipoint)
weight = final_weight_at_r_vector_extra(ipoint)
dist = ( center(1) - r(1) )*( center(1) - r(1) )
dist += ( center(2) - r(2) )*( center(2) - r(2) )
dist += ( center(3) - r(3) )*( center(3) - r(3) )
int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
enddo
if(dabs(coef)*dabs(int_j1b).gt.thr)then
List_comb_thr_b3_size(j,i) += 1
endif
enddo
enddo
enddo
! do i = 1, ao_num
! do j = 1, i-1
! List_comb_thr_b3_size(j,i) = List_comb_thr_b3_size(i,j)
! enddo
! enddo
integer :: list(ao_num)
do i = 1, ao_num
list(i) = maxval(List_comb_thr_b3_size(:,i))
enddo
max_List_comb_thr_b3_size = maxval(list)
print*,'max_List_comb_thr_b3_size = ',max_List_comb_thr_b3_size
END_PROVIDER
BEGIN_PROVIDER [ double precision, List_comb_thr_b3_coef, ( max_List_comb_thr_b3_size,ao_num, ao_num )]
&BEGIN_PROVIDER [ double precision, List_comb_thr_b3_expo, ( max_List_comb_thr_b3_size,ao_num, ao_num )]
&BEGIN_PROVIDER [ double precision, List_comb_thr_b3_cent, (3, max_List_comb_thr_b3_size,ao_num, ao_num )]
&BEGIN_PROVIDER [ double precision, ao_abs_comb_b3_j1b, ( max_List_comb_thr_b3_size ,ao_num, ao_num)]
implicit none
integer :: i_1s,i,j,ipoint,icount
double precision :: coef,beta,center(3),int_j1b,thr
double precision :: r(3),weight,dist
thr = 1.d-15
ao_abs_comb_b3_j1b = 10000000.d0
do i = 1, ao_num
do j = 1, ao_num
icount = 0
do i_1s = 1, List_all_comb_b3_size
coef = List_all_comb_b3_coef (i_1s)
beta = List_all_comb_b3_expo (i_1s)
beta = max(beta,1.d-12)
center(1:3) = List_all_comb_b3_cent(1:3,i_1s)
if(dabs(coef).lt.thr)cycle
int_j1b = 0.d0
do ipoint = 1, n_points_extra_final_grid
r(1:3) = final_grid_points_extra(1:3,ipoint)
weight = final_weight_at_r_vector_extra(ipoint)
dist = ( center(1) - r(1) )*( center(1) - r(1) )
dist += ( center(2) - r(2) )*( center(2) - r(2) )
dist += ( center(3) - r(3) )*( center(3) - r(3) )
int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
enddo
if(dabs(coef)*dabs(int_j1b).gt.thr)then
icount += 1
List_comb_thr_b3_coef(icount,j,i) = coef
List_comb_thr_b3_expo(icount,j,i) = beta
List_comb_thr_b3_cent(1:3,icount,j,i) = center(1:3)
ao_abs_comb_b3_j1b(icount,j,i) = int_j1b
endif
enddo
enddo
enddo
! do i = 1, ao_num
! do j = 1, i-1
! do icount = 1, List_comb_thr_b3_size(j,i)
! List_comb_thr_b3_coef(icount,j,i) = List_comb_thr_b3_coef(icount,i,j)
! List_comb_thr_b3_expo(icount,j,i) = List_comb_thr_b3_expo(icount,i,j)
! List_comb_thr_b3_cent(1:3,icount,j,i) = List_comb_thr_b3_cent(1:3,icount,i,j)
! enddo
! enddo
! enddo
END_PROVIDER

99
src/ao_many_one_e_ints/prim_int_gauss_gauss.irp.f
View File

@ -1,5 +1,9 @@
double precision function overlap_gauss_r12(D_center,delta,A_center,B_center,power_A,power_B,alpha,beta)
! ---
double precision function overlap_gauss_r12(D_center, delta, A_center, B_center, power_A, power_B, alpha, beta)
BEGIN_DOC
!
! Computes the following integral :
!
! .. math ::
@ -8,6 +12,72 @@ double precision function overlap_gauss_r12(D_center,delta,A_center,B_center,pow
!
END_DOC
include 'constants.include.F'
implicit none
double precision, intent(in) :: D_center(3), delta ! pure gaussian "D"
double precision, intent(in) :: A_center(3),B_center(3),alpha,beta ! gaussian/polynoms "A" and "B"
integer, intent(in) :: power_A(3),power_B(3)
double precision :: overlap_x,overlap_y,overlap_z,overlap
! First you multiply the usual gaussian "A" with the gaussian exp(-delta (r - D)^2 )
double precision :: A_new(0:max_dim,3)! new polynom
double precision :: A_center_new(3) ! new center
integer :: iorder_a_new(3) ! i_order(i) = order of the new polynom ==> should be equal to power_A
double precision :: alpha_new ! new exponent
double precision :: fact_a_new ! constant factor
double precision :: accu, coefx, coefy, coefz, coefxy, coefxyz, thr
integer :: d(3), i, lx, ly, lz, iorder_tmp(3), dim1
dim1 = 100
thr = 1.d-10
d(:) = 0 ! order of the polynom for the gaussian exp(-delta (r - D)^2 ) == 0
overlap_gauss_r12 = 0.d0
! New gaussian/polynom defined by :: new pol new center new expo cst fact new order
call give_explicit_poly_and_gaussian(A_new , A_center_new , alpha_new, fact_a_new , iorder_a_new ,&
delta,alpha,d,power_A,D_center,A_center,n_pt_max_integrals)
if(fact_a_new.lt.thr)return
! The new gaussian exp(-delta (r - D)^2 ) (x-A_x)^a \exp(-\alpha (x-A_x)^2
accu = 0.d0
do lx = 0, iorder_a_new(1)
coefx = A_new(lx,1)*fact_a_new
if(dabs(coefx).lt.thr)cycle
iorder_tmp(1) = lx
do ly = 0, iorder_a_new(2)
coefy = A_new(ly,2)
coefxy = coefx * coefy
if(dabs(coefxy) .lt. thr) cycle
iorder_tmp(2) = ly
do lz = 0, iorder_a_new(3)
coefz = A_new(lz,3)
coefxyz = coefxy * coefz
if(dabs(coefxyz) .lt. thr) cycle
iorder_tmp(3) = lz
call overlap_gaussian_xyz( A_center_new, B_center, alpha_new, beta, iorder_tmp, power_B &
, overlap_x, overlap_y, overlap_z, overlap, dim1)
accu += coefxyz * overlap
enddo
enddo
enddo
overlap_gauss_r12 = accu
end
!---
double precision function overlap_abs_gauss_r12(D_center,delta,A_center,B_center,power_A,power_B,alpha,beta)
BEGIN_DOC
! Computes the following integral :
!
! .. math ::
!
! \int dr exp(-delta (r - D)^2 ) |(x-A_x)^a (x-B_x)^b \exp(-\alpha (x-A_x)^2 - \beta (x-B_x)^2 )|
!
END_DOC
implicit none
include 'constants.include.F'
double precision, intent(in) :: D_center(3), delta ! pure gaussian "D"
@ -21,20 +91,23 @@ double precision function overlap_gauss_r12(D_center,delta,A_center,B_center,pow
integer :: iorder_a_new(3) ! i_order(i) = order of the new polynom ==> should be equal to power_A
double precision :: alpha_new ! new exponent
double precision :: fact_a_new ! constant factor
double precision :: accu,coefx,coefy,coefz,coefxy,coefxyz,thr
double precision :: accu,coefx,coefy,coefz,coefxy,coefxyz,thr,dx,lower_exp_val
integer :: d(3),i,lx,ly,lz,iorder_tmp(3),dim1
dim1=100
thr = 1.d-10
dim1=50
lower_exp_val = 40.d0
thr = 1.d-12
d(:) = 0 ! order of the polynom for the gaussian exp(-delta (r - D)^2 ) == 0
overlap_abs_gauss_r12 = 0.d0
! New gaussian/polynom defined by :: new pol new center new expo cst fact new order
call give_explicit_poly_and_gaussian(A_new , A_center_new , alpha_new, fact_a_new , iorder_a_new ,&
delta,alpha,d,power_A,D_center,A_center,n_pt_max_integrals)
if(fact_a_new.lt.thr)return
! The new gaussian exp(-delta (r - D)^2 ) (x-A_x)^a \exp(-\alpha (x-A_x)^2
accu = 0.d0
do lx = 0, iorder_a_new(1)
coefx = A_new(lx,1)
if(dabs(coefx).lt.thr)cycle
coefx = A_new(lx,1)*fact_a_new
! if(dabs(coefx).lt.thr)cycle
iorder_tmp(1) = lx
do ly = 0, iorder_a_new(2)
coefy = A_new(ly,2)
@ -46,12 +119,14 @@ double precision function overlap_gauss_r12(D_center,delta,A_center,B_center,pow
coefxyz = coefxy * coefz
if(dabs(coefxyz).lt.thr)cycle
iorder_tmp(3) = lz
call overlap_gaussian_xyz(A_center_new,B_center,alpha_new,beta,iorder_tmp,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
accu += coefxyz * overlap
call overlap_x_abs(A_center_new(1),B_center(1),alpha_new,beta,iorder_tmp(1),power_B(1),overlap_x,lower_exp_val,dx,dim1)
call overlap_x_abs(A_center_new(2),B_center(2),alpha_new,beta,iorder_tmp(2),power_B(2),overlap_y,lower_exp_val,dx,dim1)
call overlap_x_abs(A_center_new(3),B_center(3),alpha_new,beta,iorder_tmp(3),power_B(3),overlap_z,lower_exp_val,dx,dim1)
accu += dabs(coefxyz * overlap_x * overlap_y * overlap_z)
enddo
enddo
enddo
overlap_gauss_r12 = fact_a_new * accu
overlap_abs_gauss_r12= accu
end
!---
@ -95,11 +170,9 @@ subroutine overlap_gauss_r12_v(D_center, LD_D, delta, A_center, B_center, power_
maxab = maxval(power_A(1:3))
allocate(A_new(n_points, 0:maxab, 3), A_center_new(n_points, 3), fact_a_new(n_points), iorder_a_new(3), overlap(n_points))
allocate(A_new(n_points,0:maxab,3), A_center_new(n_points,3), fact_a_new(n_points), iorder_a_new(3), overlap(n_points))
call give_explicit_poly_and_gaussian_v(A_new, maxab, A_center_new, &
alpha_new, fact_a_new, iorder_a_new, delta, alpha, d, power_A, &
D_center, LD_D, A_center, n_points)
call give_explicit_poly_and_gaussian_v(A_new, maxab, A_center_new, alpha_new, fact_a_new, iorder_a_new, delta, alpha, d, power_A, D_center, LD_D, A_center, n_points)
rvec(:) = 0.d0

125
src/ao_tc_eff_map/fit_j.irp.f
View File

@ -1,5 +1,40 @@
BEGIN_PROVIDER [ double precision, expo_j_xmu_1gauss ]
&BEGIN_PROVIDER [ double precision, coef_j_xmu_1gauss ]
implicit none
BEGIN_DOC
! Upper bound long range fit of F(x) = x * (1 - erf(x)) - 1/sqrt(pi) * exp(-x**2)
!
! with a single gaussian.
!
! Such a function can be used to screen integrals with F(x).
END_DOC
expo_j_xmu_1gauss = 0.5d0
coef_j_xmu_1gauss = 1.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, expo_erfc_gauss ]
implicit none
expo_erfc_gauss = 1.41211d0
END_PROVIDER
BEGIN_PROVIDER [ double precision, expo_erfc_mu_gauss ]
implicit none
expo_erfc_mu_gauss = expo_erfc_gauss * mu_erf * mu_erf
END_PROVIDER
BEGIN_PROVIDER [ double precision, expo_good_j_mu_1gauss ]
&BEGIN_PROVIDER [ double precision, coef_good_j_mu_1gauss ]
implicit none
BEGIN_DOC
! exponent of Gaussian in order to obtain an upper bound of J(r12,mu)
!
! Can be used to scree integrals with J(r12,mu)
END_DOC
expo_good_j_mu_1gauss = 2.D0 * mu_erf * expo_j_xmu_1gauss
coef_good_j_mu_1gauss = 0.5d0/mu_erf * coef_j_xmu_1gauss
END_PROVIDER
BEGIN_PROVIDER [ double precision, expo_j_xmu, (n_fit_1_erf_x) ]
implicit none
BEGIN_DOC
@ -88,6 +123,36 @@ END_PROVIDER
expo_gauss_j_mu_x(i) = tmp * expo_gauss_j_mu_x(i)
enddo
elseif(ng_fit_jast .eq. 7) then
coef_gauss_j_mu_x = (/ -0.01756495d0 , -0.01023623d0 , -0.06548959d0 , -0.03539446d0 , -0.17150646d0 , -0.15071096d0 , -0.11326834d0 /)
expo_gauss_j_mu_x = (/ 9.88572565d+02, 1.21363371d+04, 3.69794870d+01, 1.67364529d+02, 3.03962934d+00, 1.27854005d+00, 9.76383343d+00 /)
tmp = mu_erf * mu_erf
do i = 1, ng_fit_jast
expo_gauss_j_mu_x(i) = tmp * expo_gauss_j_mu_x(i)
enddo
elseif(ng_fit_jast .eq. 8) then
coef_gauss_j_mu_x = (/ -0.11489205d0 , -0.16008968d0 , -0.12892456d0 , -0.04250838d0 , -0.0718451d0 , -0.02394051d0 , -0.00913353d0 , -0.01285182d0 /)
expo_gauss_j_mu_x = (/ 6.97632442d+00, 2.56010878d+00, 1.22760977d+00, 7.47697124d+01, 2.16104215d+01, 2.96549728d+02, 1.40773328d+04, 1.43335159d+03 /)
tmp = mu_erf * mu_erf
do i = 1, ng_fit_jast
expo_gauss_j_mu_x(i) = tmp * expo_gauss_j_mu_x(i)
enddo
!elseif(ng_fit_jast .eq. 9) then
! coef_gauss_j_mu_x = (/ /)
! expo_gauss_j_mu_x = (/ /)
! tmp = mu_erf * mu_erf
! do i = 1, ng_fit_jast
! expo_gauss_j_mu_x(i) = tmp * expo_gauss_j_mu_x(i)
! enddo
elseif(ng_fit_jast .eq. 20) then
ASSERT(n_max_fit_slat == 20)
@ -189,6 +254,36 @@ END_PROVIDER
expo_gauss_j_mu_x_2(i) = tmp * expo_gauss_j_mu_x_2(i)
enddo
elseif(ng_fit_jast .eq. 7) then
coef_gauss_j_mu_x_2 = (/ 0.05202849d0 , 0.01031081d0 , 0.04699157d0 , 0.01451002d0 , 0.07442576d0 , 0.02692033d0 , 0.09311842d0 /)
expo_gauss_j_mu_x_2 = (/ 3.04469415d+00, 1.40682034d+04, 7.45960945d+01, 1.43067466d+03, 2.16815661d+01, 2.95750306d+02, 7.23471236d+00 /)
tmp = mu_erf * mu_erf
do i = 1, ng_fit_jast
expo_gauss_j_mu_x_2(i) = tmp * expo_gauss_j_mu_x_2(i)
enddo
elseif(ng_fit_jast .eq. 8) then
coef_gauss_j_mu_x_2 = (/ 0.00942115d0 , 0.07332421d0 , 0.0508308d0 , 0.08204949d0 , 0.0404099d0 , 0.03201288d0 , 0.01911313d0 , 0.01114732d0 /)
expo_gauss_j_mu_x_2 = (/ 1.56957321d+04, 1.52867810d+01, 4.36016903d+01, 5.96818956d+00, 2.85535269d+00, 1.36064008d+02, 4.71968910d+02, 1.92022350d+03 /)
tmp = mu_erf * mu_erf
do i = 1, ng_fit_jast
expo_gauss_j_mu_x_2(i) = tmp * expo_gauss_j_mu_x_2(i)
enddo
!elseif(ng_fit_jast .eq. 9) then
! coef_gauss_j_mu_x_2 = (/ /)
! expo_gauss_j_mu_x_2 = (/ /)
!
! tmp = mu_erf * mu_erf
! do i = 1, ng_fit_jast
! expo_gauss_j_mu_x_2(i) = tmp * expo_gauss_j_mu_x_2(i)
! enddo
elseif(ng_fit_jast .eq. 20) then
ASSERT(n_max_fit_slat == 20)
@ -293,6 +388,36 @@ END_PROVIDER
expo_gauss_j_mu_1_erf(i) = tmp * expo_gauss_j_mu_1_erf(i)
enddo
elseif(ng_fit_jast .eq. 7) then
coef_gauss_j_mu_1_erf = (/ -0.11853067d0 , -0.01522824d0 , -0.07419098d0 , -0.022202d0 , -0.12242283d0 , -0.04177571d0 , -0.16983107d0 /)
expo_gauss_j_mu_1_erf = (/ 2.74057056d+00, 1.37626591d+04, 6.65578663d+01, 1.34693031d+03, 1.90547699d+01, 2.69445390d+02, 6.31845879d+00/)
tmp = mu_erf * mu_erf
do i = 1, ng_fit_jast
expo_gauss_j_mu_1_erf(i) = tmp * expo_gauss_j_mu_1_erf(i)
enddo
elseif(ng_fit_jast .eq. 8) then
coef_gauss_j_mu_1_erf = (/ -0.12263328d0 , -0.04965255d0 , -0.15463564d0 , -0.09675781d0 , -0.0807023d0 , -0.02923298d0 , -0.01381381d0 , -0.01675923d0 /)
expo_gauss_j_mu_1_erf = (/ 1.36101994d+01, 1.24908367d+02, 5.29061388d+00, 2.60692516d+00, 3.93396935d+01, 4.43071610d+02, 1.54902240d+04, 1.85170446d+03 /)
tmp = mu_erf * mu_erf
do i = 1, ng_fit_jast
expo_gauss_j_mu_1_erf(i) = tmp * expo_gauss_j_mu_1_erf(i)
enddo
!elseif(ng_fit_jast .eq. 9) then
! coef_gauss_j_mu_1_erf = (/ /)
! expo_gauss_j_mu_1_erf = (/ /)
! tmp = mu_erf * mu_erf
! do i = 1, ng_fit_jast
! expo_gauss_j_mu_1_erf(i) = tmp * expo_gauss_j_mu_1_erf(i)
! enddo
elseif(ng_fit_jast .eq. 20) then
ASSERT(n_max_fit_slat == 20)

165
src/ao_tc_eff_map/potential.irp.f
View File

@ -1,59 +1,79 @@
! ---
BEGIN_PROVIDER [integer, n_gauss_eff_pot]
implicit none
BEGIN_DOC
! number of gaussians to represent the effective potential :
!
! V(mu,r12) = -0.25 * (1 - erf(mu*r12))^2 + 1/(\sqrt(pi)mu) * exp(-(mu*r12)^2)
!
! Here (1 - erf(mu*r12))^2 is expanded in Gaussians as Eqs A11-A20 in JCP 154, 084119 (2021)
END_DOC
n_gauss_eff_pot = n_max_fit_slat + 1
BEGIN_DOC
! number of gaussians to represent the effective potential :
!
! V(mu,r12) = -0.25 * (1 - erf(mu*r12))^2 + 1/(\sqrt(pi)mu) * exp(-(mu*r12)^2)
!
! Here (1 - erf(mu*r12))^2 is expanded in Gaussians as Eqs A11-A20 in JCP 154, 084119 (2021)
END_DOC
implicit none
n_gauss_eff_pot = ng_fit_jast + 1
END_PROVIDER
! ---
BEGIN_PROVIDER [integer, n_gauss_eff_pot_deriv]
implicit none
BEGIN_DOC
! V(r12) = -(1 - erf(mu*r12))^2 is expanded in Gaussians as Eqs A11-A20 in JCP 154, 084119 (2021)
END_DOC
n_gauss_eff_pot_deriv = n_max_fit_slat
BEGIN_DOC
! V(r12) = -(1 - erf(mu*r12))^2 is expanded in Gaussians as Eqs A11-A20 in JCP 154, 084119 (2021)
END_DOC
implicit none
n_gauss_eff_pot_deriv = ng_fit_jast
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, expo_gauss_eff_pot, (n_gauss_eff_pot)]
&BEGIN_PROVIDER [double precision, coef_gauss_eff_pot, (n_gauss_eff_pot)]
implicit none
BEGIN_DOC
! Coefficients and exponents of the Fit on Gaussians of V(X) = -(1 - erf(mu*X))^2 + 1/(\sqrt(pi)mu) * exp(-(mu*X)^2)
!
! V(X) = \sum_{i=1,n_gauss_eff_pot} coef_gauss_eff_pot(i) * exp(-expo_gauss_eff_pot(i) * X^2)
!
! Relies on the fit proposed in Eqs A11-A20 in JCP 154, 084119 (2021)
END_DOC
include 'constants.include.F'
integer :: i
! fit of the -0.25 * (1 - erf(mu*x))^2 with n_max_fit_slat gaussians
do i = 1, n_max_fit_slat
expo_gauss_eff_pot(i) = expo_gauss_1_erf_x_2(i)
coef_gauss_eff_pot(i) = -0.25d0 * coef_gauss_1_erf_x_2(i) ! -1/4 * (1 - erf(mu*x))^2
enddo
! Analytical Gaussian part of the potential: + 1/(\sqrt(pi)mu) * exp(-(mu*x)^2)
expo_gauss_eff_pot(n_max_fit_slat+1) = mu_erf * mu_erf
coef_gauss_eff_pot(n_max_fit_slat+1) = 1.d0 * mu_erf * inv_sq_pi
BEGIN_DOC
! Coefficients and exponents of the Fit on Gaussians of V(X) = -(1 - erf(mu*X))^2 + 1/(\sqrt(pi)mu) * exp(-(mu*X)^2)
!
! V(X) = \sum_{i=1,n_gauss_eff_pot} coef_gauss_eff_pot(i) * exp(-expo_gauss_eff_pot(i) * X^2)
!
! Relies on the fit proposed in Eqs A11-A20 in JCP 154, 084119 (2021)
END_DOC
include 'constants.include.F'
implicit none
integer :: i
! fit of the -0.25 * (1 - erf(mu*x))^2 with n_max_fit_slat gaussians
do i = 1, ng_fit_jast
expo_gauss_eff_pot(i) = expo_gauss_1_erf_x_2(i)
coef_gauss_eff_pot(i) = -0.25d0 * coef_gauss_1_erf_x_2(i) ! -1/4 * (1 - erf(mu*x))^2
enddo
! Analytical Gaussian part of the potential: + 1/(\sqrt(pi)mu) * exp(-(mu*x)^2)
expo_gauss_eff_pot(ng_fit_jast+1) = mu_erf * mu_erf
coef_gauss_eff_pot(ng_fit_jast+1) = 1.d0 * mu_erf * inv_sq_pi
END_PROVIDER
! ---
double precision function eff_pot_gauss(x, mu)
BEGIN_DOC
! V(mu,r12) = -0.25 * (1 - erf(mu*r12))^2 + 1/(\sqrt(pi)mu) * exp(-(mu*r12)^2)
END_DOC
implicit none
double precision, intent(in) :: x, mu
eff_pot_gauss = mu/dsqrt(dacos(-1.d0)) * dexp(-mu*mu*x*x) - 0.25d0 * (1.d0 - derf(mu*x))**2.d0
double precision function eff_pot_gauss(x,mu)
implicit none
BEGIN_DOC
! V(mu,r12) = -0.25 * (1 - erf(mu*r12))^2 + 1/(\sqrt(pi)mu) * exp(-(mu*r12)^2)
END_DOC
double precision, intent(in) :: x,mu
eff_pot_gauss = mu/dsqrt(dacos(-1.d0)) * dexp(-mu*mu*x*x) - 0.25d0 * (1.d0 - derf(mu*x))**2.d0
end
! -------------------------------------------------------------------------------------------------
! ---
@ -129,16 +149,19 @@ END_PROVIDER
! ---
double precision function fit_1_erf_x(x)
implicit none
double precision, intent(in) :: x
BEGIN_DOC
! fit_1_erf_x(x) = \sum_i c_i exp (-alpha_i x^2) \approx (1 - erf(mu*x))
END_DOC
integer :: i
fit_1_erf_x = 0.d0
do i = 1, n_max_fit_slat
fit_1_erf_x += dexp(-expo_gauss_1_erf_x(i) *x*x) * coef_gauss_1_erf_x(i)
enddo
BEGIN_DOC
! fit_1_erf_x(x) = \sum_i c_i exp (-alpha_i x^2) \approx (1 - erf(mu*x))
END_DOC
implicit none
integer :: i
double precision, intent(in) :: x
fit_1_erf_x = 0.d0
do i = 1, n_max_fit_slat
fit_1_erf_x += dexp(-expo_gauss_1_erf_x(i) *x*x) * coef_gauss_1_erf_x(i)
enddo
end
@ -165,7 +188,7 @@ end
expo_gauss_1_erf_x_2 = (/ 6.23519457d0 /)
tmp = mu_erf * mu_erf
do i = 1, n_max_fit_slat
do i = 1, ng_fit_jast
expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
enddo
@ -175,7 +198,7 @@ end
expo_gauss_1_erf_x_2 = (/ 55.39184787d0, 3.92151407d0 /)
tmp = mu_erf * mu_erf
do i = 1, n_max_fit_slat
do i = 1, ng_fit_jast
expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
enddo
@ -185,7 +208,7 @@ end
expo_gauss_1_erf_x_2 = (/ 19.90272209d0, 3.2671671d0 , 336.47320445d0 /)
tmp = mu_erf * mu_erf
do i = 1, n_max_fit_slat
do i = 1, ng_fit_jast
expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
enddo
@ -195,7 +218,7 @@ end
expo_gauss_1_erf_x_2 = (/ 6467.28126d0, 46.9071990d0, 9.09617721d0, 2.76883328d0, 360.367093d0 /)
tmp = mu_erf * mu_erf
do i = 1, n_max_fit_slat
do i = 1, ng_fit_jast
expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
enddo
@ -205,10 +228,40 @@ end
expo_gauss_1_erf_x_2 = (/ 2.54293498d+01, 1.40317872d+02, 7.14630801d+00, 2.65517675d+00, 1.45142619d+03, 1.00000000d+04 /)
tmp = mu_erf * mu_erf
do i = 1, n_max_fit_slat
do i = 1, ng_fit_jast
expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
enddo
elseif(ng_fit_jast .eq. 7) then
coef_gauss_1_erf_x_2 = (/ 0.0213619d0 , 0.03221511d0 , 0.29966689d0 , 0.19178934d0 , 0.06154732d0 , 0.28214555d0 , 0.11125985d0 /)
expo_gauss_1_erf_x_2 = (/ 1.34727067d+04, 1.27166613d+03, 5.52584567d+00, 1.67753218d+01, 2.46145691d+02, 2.47971820d+00, 5.95141293d+01 /)
tmp = mu_erf * mu_erf
do i = 1, ng_fit_jast
expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
enddo
elseif(ng_fit_jast .eq. 8) then
coef_gauss_1_erf_x_2 = (/ 0.28189124d0 , 0.19518669d0 , 0.12161735d0 , 0.24257438d0 , 0.07309656d0 , 0.042435d0 , 0.01926109d0 , 0.02393415d0 /)
expo_gauss_1_erf_x_2 = (/ 4.69795903d+00, 1.21379451d+01, 3.55527053d+01, 2.39227172d+00, 1.14827721d+02, 4.16320213d+02, 1.52813587d+04, 1.78516557d+03 /)
tmp = mu_erf * mu_erf
do i = 1, ng_fit_jast
expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
enddo
!elseif(ng_fit_jast .eq. 9) then
! coef_gauss_1_erf_x_2 = (/ /)
! expo_gauss_1_erf_x_2 = (/ /)
! tmp = mu_erf * mu_erf
! do i = 1, ng_fit_jast
! expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i)
! enddo
elseif(ng_fit_jast .eq. 20) then
ASSERT(n_max_fit_slat == 20)

112
src/bi_ort_ints/semi_num_ints_mo.irp.f
View File

@ -107,50 +107,69 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3,
integer :: i, j, ipoint
double precision :: wall0, wall1
print *, ' providing int2_grad1_u12_ao_transp ...'
call wall_time(wall0)
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, ao_num
int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao(1,j,i,ipoint)
int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao(2,j,i,ipoint)
int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao(3,j,i,ipoint)
enddo
enddo
enddo
if(test_cycle_tc)then
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, ao_num
int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,1)
int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,2)
int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,3)
enddo
enddo
enddo
else
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, ao_num
int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao(j,i,ipoint,1)
int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao(j,i,ipoint,2)
int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao(j,i,ipoint,3)
enddo
enddo
enddo
endif
call wall_time(wall1)
print *, ' wall time for int2_grad1_u12_ao_transp ', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num, 3, n_points_final_grid)]
implicit none
integer :: ipoint
double precision :: wall0, wall1
print*,'providing int2_grad1_u12_bimo_transp'
double precision :: wall0, wall1
call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) &
!$OMP SHARED (n_points_final_grid,int2_grad1_u12_ao_transp,int2_grad1_u12_bimo_transp)
!$OMP DO SCHEDULE (dynamic)
do ipoint = 1, n_points_final_grid
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,1,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,1,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,2,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,2,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,3,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,3,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print*,'Wall time for providing int2_grad1_u12_bimo_transp',wall1 - wall0
!print *, ' providing int2_grad1_u12_bimo_transp'
call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) &
!$OMP SHARED (n_points_final_grid,int2_grad1_u12_ao_transp,int2_grad1_u12_bimo_transp)
!$OMP DO SCHEDULE (dynamic)
do ipoint = 1, n_points_final_grid
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,1,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,1,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,2,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,2,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,3,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,3,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
!print *, ' Wall time for providing int2_grad1_u12_bimo_transp',wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid,3, mo_num, mo_num )]
implicit none
integer :: i, j, ipoint
@ -165,35 +184,22 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid,3
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo, (3, mo_num, mo_num, n_points_final_grid)]
! ---
BEGIN_DOC
!
! int2_grad1_u12_bimo(:,k,i,ipoint) = \int dr2 [-1 * \grad_r1 J(r1,r2)] \chi_k(r2) \phi_i(r2)
!
END_DOC
BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_t, (n_points_final_grid, 3, ao_num, ao_num)]
implicit none
integer :: ipoint
print*,'Wrong !!'
stop
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) &
!$OMP SHARED (n_points_final_grid,int2_grad1_u12_ao,int2_grad1_u12_bimo)
!$OMP DO SCHEDULE (dynamic)
integer :: i, j, ipoint
do ipoint = 1, n_points_final_grid
call ao_to_mo_bi_ortho( int2_grad1_u12_ao (1,1,1,ipoint), size(int2_grad1_u12_ao , 2) &
, int2_grad1_u12_bimo(1,1,1,ipoint), size(int2_grad1_u12_bimo, 2) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao (2,1,1,ipoint), size(int2_grad1_u12_ao , 2) &
, int2_grad1_u12_bimo(2,1,1,ipoint), size(int2_grad1_u12_bimo, 2) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao (3,1,1,ipoint), size(int2_grad1_u12_ao , 2) &
, int2_grad1_u12_bimo(3,1,1,ipoint), size(int2_grad1_u12_bimo, 2) )
do i = 1, ao_num
do j = 1, ao_num
int2_grad1_u12_ao_t(ipoint,1,j,i) = int2_grad1_u12_ao(j,i,ipoint,1)
int2_grad1_u12_ao_t(ipoint,2,j,i) = int2_grad1_u12_ao(j,i,ipoint,2)
int2_grad1_u12_ao_t(ipoint,3,j,i) = int2_grad1_u12_ao(j,i,ipoint,3)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
END_PROVIDER

43
src/bi_ort_ints/three_body_ints_bi_ort.irp.f
View File

@ -15,7 +15,7 @@ BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_n
character*(128) :: name_file
three_body_ints_bi_ort = 0.d0
print*,'Providing the three_body_ints_bi_ort ...'
print *, ' Providing the three_body_ints_bi_ort ...'
call wall_time(wall0)
name_file = 'six_index_tensor'
@ -71,7 +71,7 @@ subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
BEGIN_DOC
!
! < n l k | -L | m j i > with a BI-ORTHONORMAL ORBITALS
! < n l k | -L | m j i > with a BI-ORTHONORMAL MOLECULAR ORBITALS
!
END_DOC
@ -104,12 +104,11 @@ end subroutine give_integrals_3_body_bi_ort
! ---
subroutine give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, integral)
BEGIN_DOC
!
! < n l k | -L | m j i > with a BI-ORTHONORMAL ORBITALS
! < n l k | -L | m j i > with a BI-ORTHONORMAL MOLECULAR ORBITALS
!
END_DOC
@ -170,3 +169,39 @@ end subroutine give_integrals_3_body_bi_ort_old
! ---
subroutine give_integrals_3_body_bi_ort_ao(n, l, k, m, j, i, integral)
BEGIN_DOC
!
! < n l k | -L | m j i > with a BI-ORTHONORMAL ATOMIC ORBITALS
!
END_DOC
implicit none
integer, intent(in) :: n, l, k, m, j, i
double precision, intent(out) :: integral
integer :: ipoint
double precision :: weight
integral = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
integral += weight * aos_in_r_array_transp(ipoint,k) * aos_in_r_array_transp(ipoint,i) &
* ( int2_grad1_u12_ao_t(ipoint,1,n,m) * int2_grad1_u12_ao_t(ipoint,1,l,j) &
+ int2_grad1_u12_ao_t(ipoint,2,n,m) * int2_grad1_u12_ao_t(ipoint,2,l,j) &
+ int2_grad1_u12_ao_t(ipoint,3,n,m) * int2_grad1_u12_ao_t(ipoint,3,l,j) )
integral += weight * aos_in_r_array_transp(ipoint,l) * aos_in_r_array_transp(ipoint,j) &
* ( int2_grad1_u12_ao_t(ipoint,1,n,m) * int2_grad1_u12_ao_t(ipoint,1,k,i) &
+ int2_grad1_u12_ao_t(ipoint,2,n,m) * int2_grad1_u12_ao_t(ipoint,2,k,i) &
+ int2_grad1_u12_ao_t(ipoint,3,n,m) * int2_grad1_u12_ao_t(ipoint,3,k,i) )
integral += weight * aos_in_r_array_transp(ipoint,n) * aos_in_r_array_transp(ipoint,m) &
* ( int2_grad1_u12_ao_t(ipoint,1,l,j) * int2_grad1_u12_ao_t(ipoint,1,k,i) &
+ int2_grad1_u12_ao_t(ipoint,2,l,j) * int2_grad1_u12_ao_t(ipoint,2,k,i) &
+ int2_grad1_u12_ao_t(ipoint,3,l,j) * int2_grad1_u12_ao_t(ipoint,3,k,i) )
enddo
end subroutine give_integrals_3_body_bi_ort_ao
! ---

57
src/bi_ortho_mos/bi_density.irp.f
View File

@ -2,47 +2,66 @@
! ---
BEGIN_PROVIDER [double precision, TCSCF_bi_ort_dm_ao_alpha, (ao_num, ao_num) ]
BEGIN_DOC
! TCSCF_bi_ort_dm_ao_alpha(i,j) = <Chi_0| a^dagger_i,alpha a_j,alpha |Phi_0> where i,j are AO basis.
!
! This is the equivalent of the alpha density of the HF Slater determinant, but with a couple of bi-orthonormal Slater determinant |Chi_0> and |Phi_0>
END_DOC
implicit none
BEGIN_DOC
! TCSCF_bi_ort_dm_ao_alpha(i,j) = <Chi_0| a^dagger_i,alpha a_j,alpha |Phi_0> where i,j are AO basis.
!
! This is the equivalent of the alpha density of the HF Slater determinant, but with a couple of bi-orthonormal Slater determinant |Chi_0> and |Phi_0>
END_DOC
PROVIDE mo_l_coef mo_r_coef
call dgemm( 'N', 'T', ao_num, ao_num, elec_alpha_num, 1.d0 &
, mo_l_coef, size(mo_l_coef, 1), mo_r_coef, size(mo_r_coef, 1) &
, 0.d0, TCSCF_bi_ort_dm_ao_alpha, size(TCSCF_bi_ort_dm_ao_alpha, 1) )
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, TCSCF_bi_ort_dm_ao_beta, (ao_num, ao_num) ]
BEGIN_DOC
! TCSCF_bi_ort_dm_ao_beta(i,j) = <Chi_0| a^dagger_i,beta a_j,beta |Phi_0> where i,j are AO basis.
!
! This is the equivalent of the beta density of the HF Slater determinant, but with a couple of bi-orthonormal Slater determinant |Chi_0> and |Phi_0>
END_DOC
implicit none
BEGIN_DOC
! TCSCF_bi_ort_dm_ao_beta(i,j) = <Chi_0| a^dagger_i,beta a_j,beta |Phi_0> where i,j are AO basis.
!
! This is the equivalent of the beta density of the HF Slater determinant, but with a couple of bi-orthonormal Slater determinant |Chi_0> and |Phi_0>
END_DOC
call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0 &
PROVIDE mo_l_coef mo_r_coef
call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0 &
, mo_l_coef, size(mo_l_coef, 1), mo_r_coef, size(mo_r_coef, 1) &
, 0.d0, TCSCF_bi_ort_dm_ao_beta, size(TCSCF_bi_ort_dm_ao_beta, 1) )
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, TCSCF_bi_ort_dm_ao, (ao_num, ao_num) ]
BEGIN_DOC
! TCSCF_bi_ort_dm_ao(i,j) = <Chi_0| a^dagger_i,beta+alpha a_j,beta+alpha |Phi_0> where i,j are AO basis.
!
! This is the equivalent of the total electronic density of the HF Slater determinant, but with a couple of bi-orthonormal Slater determinant |Chi_0> and |Phi_0>
END_DOC
implicit none
BEGIN_DOC
! TCSCF_bi_ort_dm_ao(i,j) = <Chi_0| a^dagger_i,beta+alpha a_j,beta+alpha |Phi_0> where i,j are AO basis.
!
! This is the equivalent of the total electronic density of the HF Slater determinant, but with a couple of bi-orthonormal Slater determinant |Chi_0> and |Phi_0>
END_DOC
ASSERT ( size(TCSCF_bi_ort_dm_ao, 1) == size(TCSCF_bi_ort_dm_ao_alpha, 1) )
if( elec_alpha_num==elec_beta_num ) then
PROVIDE mo_l_coef mo_r_coef
ASSERT(size(TCSCF_bi_ort_dm_ao, 1) == size(TCSCF_bi_ort_dm_ao_alpha, 1))
if(elec_alpha_num==elec_beta_num) then
TCSCF_bi_ort_dm_ao = TCSCF_bi_ort_dm_ao_alpha + TCSCF_bi_ort_dm_ao_alpha
else
ASSERT ( size(TCSCF_bi_ort_dm_ao, 1) == size(TCSCF_bi_ort_dm_ao_beta, 1))
ASSERT(size(TCSCF_bi_ort_dm_ao, 1) == size(TCSCF_bi_ort_dm_ao_beta, 1))
TCSCF_bi_ort_dm_ao = TCSCF_bi_ort_dm_ao_alpha + TCSCF_bi_ort_dm_ao_beta
endif
END_PROVIDER
! ---

47
src/bi_ortho_mos/mos_rl.irp.f
View File

@ -37,6 +37,52 @@ end subroutine ao_to_mo_bi_ortho
! ---
subroutine mo_to_ao_bi_ortho(A_mo, LDA_mo, A_ao, LDA_ao)
BEGIN_DOC
!
! mo_l_coef.T x A_ao x mo_r_coef = A_mo
! mo_l_coef.T x ao_overlap x mo_r_coef = I
!
! ==> A_ao = (ao_overlap x mo_r_coef) x A_mo x (ao_overlap x mo_l_coef).T
!
END_DOC
implicit none
integer, intent(in) :: LDA_ao, LDA_mo
double precision, intent(in) :: A_mo(LDA_mo,mo_num)
double precision, intent(out) :: A_ao(LDA_ao,ao_num)
double precision, allocatable :: tmp_1(:,:), tmp_2(:,:)
! ao_overlap x mo_r_coef
allocate( tmp_1(ao_num,mo_num) )
call dgemm( 'N', 'N', ao_num, mo_num, ao_num, 1.d0 &
, ao_overlap, size(ao_overlap, 1), mo_r_coef, size(mo_r_coef, 1) &
, 0.d0, tmp_1, size(tmp_1, 1) )
! (ao_overlap x mo_r_coef) x A_mo
allocate( tmp_2(ao_num,mo_num) )
call dgemm( 'N', 'N', ao_num, mo_num, mo_num, 1.d0 &
, tmp_1, size(tmp_1, 1), A_mo, LDA_mo &
, 0.d0, tmp_2, size(tmp_2, 1) )
! ao_overlap x mo_l_coef
tmp_1 = 0.d0
call dgemm( 'N', 'N', ao_num, mo_num, ao_num, 1.d0 &
, ao_overlap, size(ao_overlap, 1), mo_l_coef, size(mo_l_coef, 1) &
, 0.d0, tmp_1, size(tmp_1, 1) )
! (ao_overlap x mo_r_coef) x A_mo x (ao_overlap x mo_l_coef).T
call dgemm( 'N', 'T', ao_num, ao_num, mo_num, 1.d0 &
, tmp_2, size(tmp_2, 1), tmp_1, size(tmp_1, 1) &
, 0.d0, A_ao, LDA_ao )
deallocate(tmp_1, tmp_2)
end subroutine mo_to_ao_bi_ortho
! ---
BEGIN_PROVIDER [ double precision, mo_r_coef, (ao_num, mo_num) ]
BEGIN_DOC
@ -175,3 +221,4 @@ END_PROVIDER
! ---

41
src/dft_utils_in_r/ao_in_r.irp.f
View File

@ -40,6 +40,47 @@
END_PROVIDER
BEGIN_PROVIDER[double precision, aos_in_r_array_extra, (ao_num,n_points_extra_final_grid)]
implicit none
BEGIN_DOC
! aos_in_r_array_extra(i,j) = value of the ith ao on the jth grid point
END_DOC
integer :: i,j
double precision :: aos_array(ao_num), r(3)
!$OMP PARALLEL DO &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,r,aos_array,j) &
!$OMP SHARED(aos_in_r_array_extra,n_points_extra_final_grid,ao_num,final_grid_points_extra)
do i = 1, n_points_extra_final_grid
r(1) = final_grid_points_extra(1,i)
r(2) = final_grid_points_extra(2,i)
r(3) = final_grid_points_extra(3,i)
call give_all_aos_at_r(r,aos_array)
do j = 1, ao_num
aos_in_r_array_extra(j,i) = aos_array(j)
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER
BEGIN_PROVIDER[double precision, aos_in_r_array_extra_transp, (n_points_extra_final_grid,ao_num)]
implicit none
BEGIN_DOC
! aos_in_r_array_extra_transp(i,j) = value of the jth ao on the ith grid point
END_DOC
integer :: i,j
double precision :: aos_array(ao_num), r(3)
do i = 1, n_points_extra_final_grid
do j = 1, ao_num
aos_in_r_array_extra_transp(i,j) = aos_in_r_array_extra(j,i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, aos_grad_in_r_array, (ao_num,n_points_final_grid,3)]
implicit none

155
src/dft_utils_in_r/ao_prod_mlti_pl.irp.f Normal file
View File

@ -0,0 +1,155 @@
BEGIN_PROVIDER [ double precision, ao_abs_int_grid, (ao_num)]
implicit none
BEGIN_DOC
! ao_abs_int_grid(i) = \int dr |phi_i(r) |
END_DOC
integer :: i,j,ipoint
double precision :: contrib, weight,r(3)
ao_abs_int_grid = 0.D0
do ipoint = 1,n_points_final_grid
r(:) = final_grid_points(:,ipoint)
weight = final_weight_at_r_vector(ipoint)
do i = 1, ao_num
contrib = dabs(aos_in_r_array(i,ipoint)) * weight
ao_abs_int_grid(i) += contrib
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_overlap_abs_grid, (ao_num, ao_num)]
implicit none
BEGIN_DOC
! ao_overlap_abs_grid(j,i) = \int dr |phi_i(r) phi_j(r)|
END_DOC
integer :: i,j,ipoint
double precision :: contrib, weight,r(3)
ao_overlap_abs_grid = 0.D0
do ipoint = 1,n_points_final_grid
r(:) = final_grid_points(:,ipoint)
weight = final_weight_at_r_vector(ipoint)
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(aos_in_r_array(j,ipoint) * aos_in_r_array(i,ipoint)) * weight
ao_overlap_abs_grid(j,i) += contrib
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_prod_center, (3, ao_num, ao_num)]
implicit none
BEGIN_DOC
! ao_prod_center(1:3,j,i) = \int dr |phi_i(r) phi_j(r)| x/y/z / \int |phi_i(r) phi_j(r)|
!
! if \int |phi_i(r) phi_j(r)| < 1.d-10 then ao_prod_center = 10000.
END_DOC
integer :: i,j,m,ipoint
double precision :: contrib, weight,r(3)
ao_prod_center = 0.D0
do ipoint = 1,n_points_final_grid
r(:) = final_grid_points(:,ipoint)
weight = final_weight_at_r_vector(ipoint)
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(aos_in_r_array(j,ipoint) * aos_in_r_array(i,ipoint)) * weight
do m = 1, 3
ao_prod_center(m,j,i) += contrib * r(m)
enddo
enddo
enddo
enddo
do i = 1, ao_num
do j = 1, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).gt.1.d-10)then
do m = 1, 3
ao_prod_center(m,j,i) *= 1.d0/ao_overlap_abs_grid(j,i)
enddo
else
do m = 1, 3
ao_prod_center(m,j,i) = 10000.d0
enddo
endif
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_prod_abs_r, (ao_num, ao_num)]
implicit none
BEGIN_DOC
! ao_prod_abs_r(i,j) = \int |phi_i(r) phi_j(r)| dsqrt((x - <|i|x|j|>)^2 + (y - <|i|y|j|>)^2 +(z - <|i|z|j|>)^2) / \int |phi_i(r) phi_j(r)|
!
END_DOC
ao_prod_abs_r = 0.d0
integer :: i,j,m,ipoint
double precision :: contrib, weight,r(3),contrib_x2
do ipoint = 1,n_points_final_grid
r(:) = final_grid_points(:,ipoint)
weight = final_weight_at_r_vector(ipoint)
do i = 1, ao_num
do j = 1, ao_num
contrib = dabs(aos_in_r_array(j,ipoint) * aos_in_r_array(i,ipoint)) * weight
contrib_x2 = 0.d0
do m = 1, 3
contrib_x2 += (r(m) - ao_prod_center(m,j,i)) * (r(m) - ao_prod_center(m,j,i))
enddo
contrib_x2 = dsqrt(contrib_x2)
ao_prod_abs_r(j,i) += contrib * contrib_x2
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, ao_prod_sigma, (ao_num, ao_num)]
implicit none
BEGIN_DOC
! Gaussian exponent reproducing the product |chi_i(r) chi_j(r)|
!
! Therefore |chi_i(r) chi_j(r)| \approx e^{-ao_prod_sigma(j,i) (r - ao_prod_center(1:3,j,i))**2}
END_DOC
integer :: i,j
double precision :: pi,alpha
pi = dacos(-1.d0)
do i = 1, ao_num
do j = 1, ao_num
! if(dabs(ao_overlap_abs_grid(j,i)).gt.1.d-5)then
alpha = 1.d0/pi * (2.d0*ao_overlap_abs_grid(j,i)/ao_prod_abs_r(j,i))**2
ao_prod_sigma(j,i) = alpha
! endif
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_prod_dist_grid, (ao_num, ao_num, n_points_final_grid)]
implicit none
BEGIN_DOC
! ao_prod_dist_grid(j,i,ipoint) = distance between the center of |phi_i(r) phi_j(r)| and the grid point r(ipoint)
END_DOC
integer :: i,j,m,ipoint
double precision :: distance,r(3)
do ipoint = 1, n_points_final_grid
r(:) = final_grid_points(:,ipoint)
do i = 1, ao_num
do j = 1, ao_num
distance = 0.d0
do m = 1, 3
distance += (ao_prod_center(m,j,i) - r(m))*(ao_prod_center(m,j,i) - r(m))
enddo
distance = dsqrt(distance)
ao_prod_dist_grid(j,i,ipoint) = distance
enddo
enddo
enddo
END_PROVIDER
!BEGIN_PROVIDER [ double precision, ao_abs_prod_j1b, (ao_num, ao_num)]
! implicit none
!
!END_PROVIDER

25
src/hartree_fock/fock_matrix_hf.irp.f
View File

@ -1,12 +1,27 @@
! ---
BEGIN_PROVIDER [ double precision, ao_two_e_integral_alpha, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_two_e_integral_beta , (ao_num, ao_num) ]
use map_module
implicit none
&BEGIN_PROVIDER [ double precision, ao_two_e_integral_beta , (ao_num, ao_num) ]
BEGIN_DOC
! Alpha and Beta Fock matrices in AO basis set
!
! 2-e part of alpha and beta Fock matrices (F^{a} & F^{b}) in AO basis set
!
! F^{a} = h + G^{a}
! F^{b} = h + G^{b}
!
! where :
! F^{a} = J^{a} + J^{b} - K^{a} ==> G_{ij}^{a} = \sum_{k,l} P_{kl} (kl|ij) - P_{kl}^{a} (ki|lj)
! F^{b} = J^{a} + J^{b} - K^{b} ==> G_{ij}^{b} = \sum_{k,l} P_{kl} (kl|ij) - P_{kl}^{b} (ki|lj)
!
! and P_{kl} = P_{kl}^{a} + P_{kl}^{b}
!
END_DOC
use map_module
implicit none
integer :: i,j,k,l,k1,r,s
integer :: i0,j0,k0,l0
integer*8 :: p,q
@ -153,6 +168,8 @@
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_ao_alpha, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_ao_beta, (ao_num, ao_num) ]
implicit none

19
src/hartree_fock/scf.irp.f
View File

@ -68,20 +68,29 @@ subroutine create_guess
endif
end
subroutine run
! ---
subroutine run()
BEGIN_DOC
! Run SCF calculation
! Run SCF calculation
END_DOC
use bitmasks
implicit none
integer :: i_it, i, j, k
mo_label = 'Orthonormalized'
call Roothaan_Hall_SCF
PROVIDE scf_algorithm
if(scf_algorithm .eq. "DIIS") then
call Roothaan_Hall_SCF()
elseif(scf_algorithm .eq. "Simple") then
call Roothaan_Hall_SCF_Simple()
else
print *, scf_algorithm, ' not implemented yet'
endif
call ezfio_set_hartree_fock_energy(SCF_energy)
end

195
src/non_h_ints_mu/debug_integ_jmu_modif.irp.f
View File

@ -17,7 +17,7 @@ program debug_integ_jmu_modif
PROVIDE mu_erf j1b_pen
call test_v_ij_u_cst_mu_j1b()
! call test_v_ij_u_cst_mu_j1b()
! call test_v_ij_erf_rk_cst_mu_j1b()
! call test_x_v_ij_erf_rk_cst_mu_j1b()
! call test_int2_u2_j1b2()
@ -31,6 +31,9 @@ program debug_integ_jmu_modif
! call test_u12_grad1_u12_j1b_grad1_j1b()
! !call test_gradu_squared_u_ij_mu()
!call test_vect_overlap_gauss_r12_ao()
call test_vect_overlap_gauss_r12_ao_with1s()
end
! ---
@ -303,7 +306,7 @@ subroutine test_int2_grad1_u12_ao()
call num_int2_grad1_u12_ao(i, j, ipoint, integ)
i_exc = int2_grad1_u12_ao(1,i,j,ipoint)
i_exc = int2_grad1_u12_ao(i,j,ipoint,1)
i_num = integ(1)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
@ -315,7 +318,7 @@ subroutine test_int2_grad1_u12_ao()
acc_tot += acc_ij
normalz += dabs(i_num)
i_exc = int2_grad1_u12_ao(2,i,j,ipoint)
i_exc = int2_grad1_u12_ao(i,j,ipoint,2)
i_num = integ(2)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
@ -327,7 +330,7 @@ subroutine test_int2_grad1_u12_ao()
acc_tot += acc_ij
normalz += dabs(i_num)
i_exc = int2_grad1_u12_ao(3,i,j,ipoint)
i_exc = int2_grad1_u12_ao(i,j,ipoint,3)
i_num = integ(3)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
@ -379,7 +382,7 @@ subroutine test_int2_u_grad1u_total_j1b2()
call num_int2_u_grad1u_total_j1b2(i, j, ipoint, integ)
i_exc = x * int2_u_grad1u_j1b2(i,j,ipoint) - int2_u_grad1u_x_j1b2(1,i,j,ipoint)
i_exc = x * int2_u_grad1u_j1b2(i,j,ipoint) - int2_u_grad1u_x_j1b2(i,j,ipoint,1)
i_num = integ(1)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
@ -391,7 +394,7 @@ subroutine test_int2_u_grad1u_total_j1b2()
acc_tot += acc_ij
normalz += dabs(i_num)
i_exc = y * int2_u_grad1u_j1b2(i,j,ipoint) - int2_u_grad1u_x_j1b2(2,i,j,ipoint)
i_exc = y * int2_u_grad1u_j1b2(i,j,ipoint) - int2_u_grad1u_x_j1b2(i,j,ipoint,2)
i_num = integ(2)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
@ -403,7 +406,7 @@ subroutine test_int2_u_grad1u_total_j1b2()
acc_tot += acc_ij
normalz += dabs(i_num)
i_exc = z * int2_u_grad1u_j1b2(i,j,ipoint) - int2_u_grad1u_x_j1b2(3,i,j,ipoint)
i_exc = z * int2_u_grad1u_j1b2(i,j,ipoint) - int2_u_grad1u_x_j1b2(i,j,ipoint,3)
i_num = integ(3)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
@ -595,7 +598,183 @@ subroutine test_u12_grad1_u12_j1b_grad1_j1b()
print*, ' normalz = ', normalz
return
end subroutine test_u12_grad1_u12_j1b_grad1_j1b,
end subroutine test_u12_grad1_u12_j1b_grad1_j1b
! ---
subroutine test_vect_overlap_gauss_r12_ao()
implicit none
integer :: i, j, ipoint
double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
double precision :: expo_fit, r(3)
double precision, allocatable :: I_vec(:,:,:), I_ref(:,:,:), int_fit_v(:)
double precision, external :: overlap_gauss_r12_ao
print *, ' test_vect_overlap_gauss_r12_ao ...'
provide mu_erf final_grid_points_transp j1b_pen
expo_fit = expo_gauss_j_mu_x_2(1)
! ---
allocate(int_fit_v(n_points_final_grid))
allocate(I_vec(ao_num,ao_num,n_points_final_grid))
I_vec = 0.d0
do i = 1, ao_num
do j = 1, ao_num
call overlap_gauss_r12_ao_v(final_grid_points_transp, n_points_final_grid, expo_fit, i, j, int_fit_v, n_points_final_grid, n_points_final_grid)
do ipoint = 1, n_points_final_grid
I_vec(j,i,ipoint) = int_fit_v(ipoint)
enddo
enddo
enddo
! ---
allocate(I_ref(ao_num,ao_num,n_points_final_grid))
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = 1, ao_num
I_ref(j,i,ipoint) = overlap_gauss_r12_ao(r, expo_fit, i, j)
enddo
enddo
enddo
! ---
eps_ij = 1d-3
acc_tot = 0.d0
normalz = 0.d0
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
i_exc = I_ref(i,j,ipoint)
i_num = I_vec(i,j,ipoint)
acc_ij = dabs(i_exc - i_num)
!acc_ij = dabs(i_exc - i_num) / dabs(i_exc)
if(acc_ij .gt. eps_ij) then
print *, ' problem in overlap_gauss_r12_ao_v on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
stop
endif
acc_tot += acc_ij
normalz += dabs(i_num)
enddo
enddo
enddo
print*, ' acc_tot = ', acc_tot
print*, ' normalz = ', normalz
return
end subroutine test_vect_overlap_gauss_r12_ao
! ---
subroutine test_vect_overlap_gauss_r12_ao_with1s()
implicit none
integer :: i, j, ipoint
double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
double precision :: expo_fit, r(3), beta, B_center(3)
double precision, allocatable :: I_vec(:,:,:), I_ref(:,:,:), int_fit_v(:)
double precision, external :: overlap_gauss_r12_ao_with1s
print *, ' test_vect_overlap_gauss_r12_ao_with1s ...'
provide mu_erf final_grid_points_transp j1b_pen
expo_fit = expo_gauss_j_mu_x_2(1)
beta = List_all_comb_b3_expo (2)
B_center(1) = List_all_comb_b3_cent(1,2)
B_center(2) = List_all_comb_b3_cent(2,2)
B_center(3) = List_all_comb_b3_cent(3,2)
! ---
allocate(int_fit_v(n_points_final_grid))
allocate(I_vec(ao_num,ao_num,n_points_final_grid))
I_vec = 0.d0
do i = 1, ao_num
do j = 1, ao_num
call overlap_gauss_r12_ao_with1s_v(B_center, beta, final_grid_points_transp, n_points_final_grid, expo_fit, i, j, int_fit_v, n_points_final_grid, n_points_final_grid)
do ipoint = 1, n_points_final_grid
I_vec(j,i,ipoint) = int_fit_v(ipoint)
enddo
enddo
enddo
! ---
allocate(I_ref(ao_num,ao_num,n_points_final_grid))
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = 1, ao_num
I_ref(j,i,ipoint) = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
enddo
enddo
enddo
! ---
eps_ij = 1d-3
acc_tot = 0.d0
normalz = 0.d0
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
i_exc = I_ref(i,j,ipoint)
i_num = I_vec(i,j,ipoint)
acc_ij = dabs(i_exc - i_num)
!acc_ij = dabs(i_exc - i_num) / dabs(i_exc)
if(acc_ij .gt. eps_ij) then
print *, ' problem in overlap_gauss_r12_ao_v on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
stop
endif
acc_tot += acc_ij
normalz += dabs(i_num)
enddo
enddo
enddo
print*, ' acc_tot = ', acc_tot
print*, ' normalz = ', normalz
return
end subroutine test_vect_overlap_gauss_r12_ao

122
src/non_h_ints_mu/grad_squared.irp.f
View File

@ -70,9 +70,9 @@ BEGIN_PROVIDER [ double precision, gradu_squared_u_ij_mu, (ao_num, ao_num, n_poi
gradu_squared_u_ij_mu(i,j,ipoint) = tmp1 * int2_grad1u2_grad2u2_j1b2(i,j,ipoint) &
+ tmp2 * int2_u2_j1b2 (i,j,ipoint) &
+ tmp6 * tmp9 + tmp3 * int2_u_grad1u_x_j1b2(1,i,j,ipoint) &
+ tmp7 * tmp9 + tmp4 * int2_u_grad1u_x_j1b2(2,i,j,ipoint) &
+ tmp8 * tmp9 + tmp5 * int2_u_grad1u_x_j1b2(3,i,j,ipoint)
+ tmp6 * tmp9 + tmp3 * int2_u_grad1u_x_j1b2(i,j,ipoint,1) &
+ tmp7 * tmp9 + tmp4 * int2_u_grad1u_x_j1b2(i,j,ipoint,2) &
+ tmp8 * tmp9 + tmp5 * int2_u_grad1u_x_j1b2(i,j,ipoint,3)
enddo
enddo
enddo
@ -104,11 +104,11 @@ END_PROVIDER
! ---
!BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao_num)]
!BEGIN_PROVIDER [double precision, tc_grad_square_ao_loop, (ao_num, ao_num, ao_num, ao_num)]
!
! BEGIN_DOC
! !
! ! tc_grad_square_ao(k,i,l,j) = -1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_1 u(r1,r2)|^2 | ij>
! ! tc_grad_square_ao_loop(k,i,l,j) = -1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_1 u(r1,r2)|^2 | ij>
! !
! END_DOC
!
@ -142,8 +142,8 @@ END_PROVIDER
! do l = 1, ao_num
! do i = 1, ao_num
! do k = 1, ao_num
! tc_grad_square_ao(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
! !write(11,*) tc_grad_square_ao(k,i,l,j)
! tc_grad_square_ao_loop(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
! !write(11,*) tc_grad_square_ao_loop(k,i,l,j)
! enddo
! enddo
! enddo
@ -155,19 +155,23 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_PROVIDER [double precision, tc_grad_square_ao_loop, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_DOC
!
! tc_grad_square_ao(k,i,l,j) = -1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_1 u(r1,r2)|^2 | ij>
! tc_grad_square_ao_loop(k,i,l,j) = 1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_2 u(r1,r2)|^2 | ij>
!
END_DOC
implicit none
integer :: ipoint, i, j, k, l
double precision :: weight1, ao_ik_r, ao_i_r
double precision :: time0, time1
double precision, allocatable :: ac_mat(:,:,:,:), bc_mat(:,:,:,:)
print*, ' providing tc_grad_square_ao_loop ...'
call wall_time(time0)
allocate(ac_mat(ao_num,ao_num,ao_num,ao_num))
ac_mat = 0.d0
allocate(bc_mat(ao_num,ao_num,ao_num,ao_num))
@ -177,10 +181,12 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
weight1 = final_weight_at_r_vector(ipoint)
do i = 1, ao_num
ao_i_r = weight1 * aos_in_r_array_transp(ipoint,i)
!ao_i_r = weight1 * aos_in_r_array_transp(ipoint,i)
ao_i_r = weight1 * aos_in_r_array(i,ipoint)
do k = 1, ao_num
ao_ik_r = ao_i_r * aos_in_r_array_transp(ipoint,k)
!ao_ik_r = ao_i_r * aos_in_r_array_transp(ipoint,k)
ao_ik_r = ao_i_r * aos_in_r_array(k,ipoint)
do j = 1, ao_num
do l = 1, ao_num
@ -196,7 +202,7 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
tc_grad_square_ao(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i) + bc_mat(k,i,l,j)
tc_grad_square_ao_loop(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i) + bc_mat(k,i,l,j)
enddo
enddo
enddo
@ -205,6 +211,9 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
deallocate(ac_mat)
deallocate(bc_mat)
call wall_time(time1)
print*, ' Wall time for tc_grad_square_ao_loop = ', time1 - time0
END_PROVIDER
! ---
@ -328,9 +337,9 @@ BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num,
tmp9 = int2_u_grad1u_j1b2(i,j,ipoint)
u12_grad1_u12_j1b_grad1_j1b(i,j,ipoint) = tmp6 * tmp9 + tmp3 * int2_u_grad1u_x_j1b2(1,i,j,ipoint) &
+ tmp7 * tmp9 + tmp4 * int2_u_grad1u_x_j1b2(2,i,j,ipoint) &
+ tmp8 * tmp9 + tmp5 * int2_u_grad1u_x_j1b2(3,i,j,ipoint)
u12_grad1_u12_j1b_grad1_j1b(i,j,ipoint) = tmp6 * tmp9 + tmp3 * int2_u_grad1u_x_j1b2(i,j,ipoint,1) &
+ tmp7 * tmp9 + tmp4 * int2_u_grad1u_x_j1b2(i,j,ipoint,2) &
+ tmp8 * tmp9 + tmp5 * int2_u_grad1u_x_j1b2(i,j,ipoint,3)
enddo
enddo
enddo
@ -342,3 +351,86 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_DOC
!
! tc_grad_square_ao(k,i,l,j) = 1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_2 u(r1,r2)|^2 | ij>
!
END_DOC
implicit none
integer :: ipoint, i, j, k, l
double precision :: weight1, ao_ik_r, ao_i_r
double precision :: time0, time1
double precision, allocatable :: ac_mat(:,:,:,:), b_mat(:,:,:), tmp(:,:,:)
print*, ' providing tc_grad_square_ao ...'
call wall_time(time0)
allocate(ac_mat(ao_num,ao_num,ao_num,ao_num), b_mat(n_points_final_grid,ao_num,ao_num), tmp(ao_num,ao_num,n_points_final_grid))
b_mat = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
b_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
tmp = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (j, l, ipoint) &
!$OMP SHARED (tmp, ao_num, n_points_final_grid, u12sq_j1bsq, u12_grad1_u12_j1b_grad1_j1b, grad12_j12)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do l = 1, ao_num
tmp(l,j,ipoint) = u12sq_j1bsq(l,j,ipoint) + u12_grad1_u12_j1b_grad1_j1b(l,j,ipoint) + 0.5d0 * grad12_j12(l,j,ipoint)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
ac_mat = 0.d0
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
, 1.d0, ac_mat, ao_num*ao_num)
deallocate(tmp, b_mat)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l) &
!$OMP SHARED (ac_mat, tc_grad_square_ao, ao_num)
!$OMP DO SCHEDULE (static)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
tc_grad_square_ao(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(ac_mat)
call wall_time(time1)
print*, ' Wall time for tc_grad_square_ao = ', time1 - time0
END_PROVIDER
! ---

221
src/non_h_ints_mu/grad_squared_manu.irp.f Normal file
View File

@ -0,0 +1,221 @@
BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_DOC
!
! tc_grad_square_ao_test(k,i,l,j) = -1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_1 u(r1,r2)|^2 | ij>
!
END_DOC
implicit none
integer :: ipoint, i, j, k, l
double precision :: weight1, ao_ik_r, ao_i_r,contrib,contrib2
double precision :: time0, time1
double precision, allocatable :: ac_mat(:,:,:,:), b_mat(:,:,:), tmp(:,:,:)
print*, ' providing tc_grad_square_ao_test ...'
call wall_time(time0)
provide u12sq_j1bsq_test u12_grad1_u12_j1b_grad1_j1b_test grad12_j12_test
allocate(ac_mat(ao_num,ao_num,ao_num,ao_num), b_mat(n_points_final_grid,ao_num,ao_num), tmp(ao_num,ao_num,n_points_final_grid))
b_mat = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
b_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
tmp = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (j, l, ipoint) &
!$OMP SHARED (tmp, ao_num, n_points_final_grid, u12sq_j1bsq_test, u12_grad1_u12_j1b_grad1_j1b_test, grad12_j12_test)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do l = 1, ao_num
tmp(l,j,ipoint) = u12sq_j1bsq_test(l,j,ipoint) + u12_grad1_u12_j1b_grad1_j1b_test(l,j,ipoint) + 0.5d0 * grad12_j12_test(l,j,ipoint)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
ac_mat = 0.d0
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
, 1.d0, ac_mat, ao_num*ao_num)
deallocate(tmp, b_mat)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l) &
!$OMP SHARED (ac_mat, tc_grad_square_ao_test, ao_num)
!$OMP DO SCHEDULE (static)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
tc_grad_square_ao_test(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(ac_mat)
call wall_time(time1)
print*, ' Wall time for tc_grad_square_ao_test = ', time1 - time0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, u12sq_j1bsq_test, (ao_num, ao_num, n_points_final_grid) ]
implicit none
integer :: ipoint, i, j
double precision :: tmp_x, tmp_y, tmp_z
double precision :: tmp1
double precision :: time0, time1
print*, ' providing u12sq_j1bsq_test ...'
call wall_time(time0)
do ipoint = 1, n_points_final_grid
tmp_x = v_1b_grad(1,ipoint)
tmp_y = v_1b_grad(2,ipoint)
tmp_z = v_1b_grad(3,ipoint)
tmp1 = -0.5d0 * (tmp_x * tmp_x + tmp_y * tmp_y + tmp_z * tmp_z)
do j = 1, ao_num
do i = 1, ao_num
u12sq_j1bsq_test(i,j,ipoint) = tmp1 * int2_u2_j1b2_test(i,j,ipoint)
enddo
enddo
enddo
call wall_time(time1)
print*, ' Wall time for u12sq_j1bsq_test = ', time1 - time0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b_test, (ao_num, ao_num, n_points_final_grid) ]
implicit none
integer :: ipoint, i, j, m, igauss
double precision :: x, y, z
double precision :: tmp_v, tmp_x, tmp_y, tmp_z
double precision :: tmp3, tmp4, tmp5, tmp6, tmp7, tmp8, tmp9
double precision :: time0, time1
double precision, external :: overlap_gauss_r12_ao
print*, ' providing u12_grad1_u12_j1b_grad1_j1b_test ...'
provide int2_u_grad1u_x_j1b2_test
call wall_time(time0)
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
tmp_v = v_1b (ipoint)
tmp_x = v_1b_grad(1,ipoint)
tmp_y = v_1b_grad(2,ipoint)
tmp_z = v_1b_grad(3,ipoint)
tmp3 = tmp_v * tmp_x
tmp4 = tmp_v * tmp_y
tmp5 = tmp_v * tmp_z
tmp6 = -x * tmp3
tmp7 = -y * tmp4
tmp8 = -z * tmp5
do j = 1, ao_num
do i = 1, ao_num
tmp9 = int2_u_grad1u_j1b2_test(i,j,ipoint)
u12_grad1_u12_j1b_grad1_j1b_test(i,j,ipoint) = tmp6 * tmp9 + tmp3 * int2_u_grad1u_x_j1b2_test(i,j,ipoint,1) &
+ tmp7 * tmp9 + tmp4 * int2_u_grad1u_x_j1b2_test(i,j,ipoint,2) &
+ tmp8 * tmp9 + tmp5 * int2_u_grad1u_x_j1b2_test(i,j,ipoint,3)
enddo
enddo
enddo
call wall_time(time1)
print*, ' Wall time for u12_grad1_u12_j1b_grad1_j1b_test = ', time1 - time0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, grad12_j12_test, (ao_num, ao_num, n_points_final_grid) ]
implicit none
integer :: ipoint, i, j, m, igauss
double precision :: r(3), delta, coef
double precision :: tmp1
double precision :: time0, time1
double precision, external :: overlap_gauss_r12_ao
provide int2_grad1u2_grad2u2_j1b2_test
print*, ' providing grad12_j12_test ...'
call wall_time(time0)
PROVIDE j1b_type
if(j1b_type .eq. 3) then
do ipoint = 1, n_points_final_grid
tmp1 = v_1b(ipoint)
tmp1 = tmp1 * tmp1
do j = 1, ao_num
do i = 1, ao_num
grad12_j12_test(i,j,ipoint) = tmp1 * int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint)
enddo
enddo
enddo
else
grad12_j12_test = 0.d0
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do j = 1, ao_num
do i = 1, ao_num
do igauss = 1, n_max_fit_slat
delta = expo_gauss_1_erf_x_2(igauss)
coef = coef_gauss_1_erf_x_2(igauss)
grad12_j12_test(i,j,ipoint) += -0.25d0 * coef * overlap_gauss_r12_ao(r, delta, i, j)
enddo
enddo
enddo
enddo
endif
call wall_time(time1)
print*, ' Wall time for grad12_j12_test = ', time1 - time0
END_PROVIDER
! ---

17
src/non_h_ints_mu/j12_nucl_utils.irp.f
View File

@ -237,6 +237,23 @@ end function j12_mu
! ---
double precision function j12_mu_r12(r12)
include 'constants.include.F'
implicit none
double precision, intent(in) :: r12
double precision :: mu_r12
mu_r12 = mu_erf * r12
j12_mu_r12 = 0.5d0 * r12 * (1.d0 - derf(mu_r12)) - inv_sq_pi_2 * dexp(-mu_r12*mu_r12) / mu_erf
return
end function j12_mu_r12
! ---
double precision function j12_mu_gauss(r1, r2)
implicit none

284
src/non_h_ints_mu/new_grad_tc.irp.f
View File

@ -1,22 +1,21 @@
! ---
BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (3, ao_num, ao_num, n_points_final_grid)]
BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_DOC
!
! int2_grad1_u12_ao(:,i,j,ipoint) = \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_i(r2) \phi_j(r2)
! int2_grad1_u12_ao(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_i(r2) \phi_j(r2)
!
! where r1 = r(ipoint)
!
! if J(r1,r2) = u12:
!
! int2_grad1_u12_ao(:,i,j,ipoint) = 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] \phi_i(r2) \phi_j(r2)
! int2_grad1_u12_ao(i,j,ipoint,:) = 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] \phi_i(r2) \phi_j(r2)
! = 0.5 * [ v_ij_erf_rk_cst_mu(i,j,ipoint) * r(:) - x_v_ij_erf_rk_cst_mu(i,j,ipoint,:) ]
!
! if J(r1,r2) = u12 x v1 x v2
!
! int2_grad1_u12_ao(:,i,j,ipoint) = v1 x [ 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] v2 \phi_i(r2) \phi_j(r2) ]
! int2_grad1_u12_ao(i,j,ipoint,:) = v1 x [ 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] v2 \phi_i(r2) \phi_j(r2) ]
! - \grad_1 v1 x [ \int dr2 u12 v2 \phi_i(r2) \phi_j(r2) ]
! = 0.5 v_1b(ipoint) * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint) * r(:)
! - 0.5 v_1b(ipoint) * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,:)
@ -25,6 +24,95 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (3, ao_num, ao_num, n_poin
!
END_DOC
implicit none
integer :: ipoint, i, j
double precision :: time0, time1
double precision :: x, y, z, tmp_x, tmp_y, tmp_z, tmp0, tmp1, tmp2
print*, ' providing int2_grad1_u12_ao ...'
call wall_time(time0)
PROVIDE j1b_type
if(j1b_type .eq. 3) then
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
tmp0 = 0.5d0 * v_1b(ipoint)
tmp_x = v_1b_grad(1,ipoint)
tmp_y = v_1b_grad(2,ipoint)
tmp_z = v_1b_grad(3,ipoint)
do j = 1, ao_num
do i = 1, ao_num
tmp1 = tmp0 * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint)
tmp2 = v_ij_u_cst_mu_j1b(i,j,ipoint)
int2_grad1_u12_ao(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,1) - tmp2 * tmp_x
int2_grad1_u12_ao(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,2) - tmp2 * tmp_y
int2_grad1_u12_ao(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,3) - tmp2 * tmp_z
enddo
enddo
enddo
else
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
do j = 1, ao_num
do i = 1, ao_num
tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
int2_grad1_u12_ao(i,j,ipoint,1) = tmp1 * x - x_v_ij_erf_rk_cst_mu_transp_bis(ipoint,i,j,1)
int2_grad1_u12_ao(i,j,ipoint,2) = tmp1 * y - x_v_ij_erf_rk_cst_mu_transp_bis(ipoint,i,j,2)
int2_grad1_u12_ao(i,j,ipoint,3) = tmp1 * z - x_v_ij_erf_rk_cst_mu_transp_bis(ipoint,i,j,3)
enddo
enddo
enddo
int2_grad1_u12_ao *= 0.5d0
endif
call wall_time(time1)
print*, ' Wall time for int2_grad1_u12_ao = ', time1 - time0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int1_grad2_u12_ao, (3, ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int1_grad2_u12_ao(:,i,j,ipoint) = \int dr1 [-1 * \grad_r2 J(r1,r2)] \phi_i(r1) \phi_j(r1)
!
! where r1 = r(ipoint)
!
! if J(r1,r2) = u12:
!
! int1_grad2_u12_ao(:,i,j,ipoint) = +0.5 x \int dr1 [-(r1 - r2) (erf(mu * r12)-1)r_12] \phi_i(r1) \phi_j(r1)
! = -0.5 * [ v_ij_erf_rk_cst_mu(i,j,ipoint) * r(:) - x_v_ij_erf_rk_cst_mu(i,j,ipoint,:) ]
! = -int2_grad1_u12_ao(i,j,ipoint,:)
!
! if J(r1,r2) = u12 x v1 x v2
!
! int1_grad2_u12_ao(:,i,j,ipoint) = v2 x [ 0.5 x \int dr1 [-(r1 - r2) (erf(mu * r12)-1)r_12] v1 \phi_i(r1) \phi_j(r1) ]
! - \grad_2 v2 x [ \int dr1 u12 v1 \phi_i(r1) \phi_j(r1) ]
! = -0.5 v_1b(ipoint) * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint) * r(:)
! + 0.5 v_1b(ipoint) * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,:)
! - v_1b_grad[:,ipoint] * v_ij_u_cst_mu_j1b(i,j,ipoint)
!
!
END_DOC
implicit none
integer :: ipoint, i, j
double precision :: x, y, z, tmp_x, tmp_y, tmp_z, tmp0, tmp1, tmp2
@ -49,32 +137,16 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (3, ao_num, ao_num, n_poin
tmp1 = tmp0 * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint)
tmp2 = v_ij_u_cst_mu_j1b(i,j,ipoint)
int2_grad1_u12_ao(1,i,j,ipoint) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_tmp_j1b(1,i,j,ipoint) - tmp2 * tmp_x
int2_grad1_u12_ao(2,i,j,ipoint) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_tmp_j1b(2,i,j,ipoint) - tmp2 * tmp_y
int2_grad1_u12_ao(3,i,j,ipoint) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_tmp_j1b(3,i,j,ipoint) - tmp2 * tmp_z
int1_grad2_u12_ao(1,i,j,ipoint) = -tmp1 * x + tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,1) - tmp2 * tmp_x
int1_grad2_u12_ao(2,i,j,ipoint) = -tmp1 * y + tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,2) - tmp2 * tmp_y
int1_grad2_u12_ao(3,i,j,ipoint) = -tmp1 * z + tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,3) - tmp2 * tmp_z
enddo
enddo
enddo
else
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
do j = 1, ao_num
do i = 1, ao_num
tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
int2_grad1_u12_ao(1,i,j,ipoint) = tmp1 * x - x_v_ij_erf_rk_cst_mu_tmp(1,i,j,ipoint)
int2_grad1_u12_ao(2,i,j,ipoint) = tmp1 * y - x_v_ij_erf_rk_cst_mu_tmp(2,i,j,ipoint)
int2_grad1_u12_ao(3,i,j,ipoint) = tmp1 * z - x_v_ij_erf_rk_cst_mu_tmp(3,i,j,ipoint)
enddo
enddo
enddo
int2_grad1_u12_ao *= 0.5d0
int1_grad2_u12_ao = -1.d0 * int2_grad1_u12_ao
endif
@ -82,11 +154,11 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_loop, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_DOC
!
! tc_grad_and_lapl_ao(k,i,l,j) = < k l | -1/2 \Delta_1 u(r1,r2) - \grad_1 u(r1,r2) | ij >
! tc_grad_and_lapl_ao_loop(k,i,l,j) = < k l | -1/2 \Delta_1 u(r1,r2) - \grad_1 u(r1,r2) . \grad_1 | ij >
!
! = 1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2)
!
@ -98,33 +170,48 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
integer :: ipoint, i, j, k, l
double precision :: weight1, contrib_x, contrib_y, contrib_z, tmp_x, tmp_y, tmp_z
double precision :: ao_k_r, ao_i_r, ao_i_dx, ao_i_dy, ao_i_dz
double precision :: ao_j_r, ao_l_r, ao_l_dx, ao_l_dy, ao_l_dz
double precision :: time0, time1
double precision, allocatable :: ac_mat(:,:,:,:)
print*, ' providing tc_grad_and_lapl_ao_loop ...'
call wall_time(time0)
allocate(ac_mat(ao_num,ao_num,ao_num,ao_num))
ac_mat = 0.d0
! ---
do ipoint = 1, n_points_final_grid
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
do i = 1, ao_num
ao_i_r = weight1 * aos_in_r_array_transp (ipoint,i)
ao_i_dx = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,1)
ao_i_dy = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,2)
ao_i_dz = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,3)
!ao_i_r = weight1 * aos_in_r_array_transp (ipoint,i)
!ao_i_dx = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,1)
!ao_i_dy = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,2)
!ao_i_dz = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,3)
ao_i_r = weight1 * aos_in_r_array (i,ipoint)
ao_i_dx = weight1 * aos_grad_in_r_array(i,ipoint,1)
ao_i_dy = weight1 * aos_grad_in_r_array(i,ipoint,2)
ao_i_dz = weight1 * aos_grad_in_r_array(i,ipoint,3)
do k = 1, ao_num
ao_k_r = aos_in_r_array_transp(ipoint,k)
!ao_k_r = aos_in_r_array_transp(ipoint,k)
ao_k_r = aos_in_r_array(k,ipoint)
tmp_x = ao_k_r * ao_i_dx - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1)
tmp_y = ao_k_r * ao_i_dy - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2)
tmp_z = ao_k_r * ao_i_dz - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3)
!tmp_x = ao_k_r * ao_i_dx - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1)
!tmp_y = ao_k_r * ao_i_dy - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2)
!tmp_z = ao_k_r * ao_i_dz - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3)
tmp_x = ao_k_r * ao_i_dx - ao_i_r * aos_grad_in_r_array(k,ipoint,1)
tmp_y = ao_k_r * ao_i_dy - ao_i_r * aos_grad_in_r_array(k,ipoint,2)
tmp_z = ao_k_r * ao_i_dz - ao_i_r * aos_grad_in_r_array(k,ipoint,3)
do j = 1, ao_num
do l = 1, ao_num
contrib_x = int2_grad1_u12_ao(1,l,j,ipoint) * tmp_x
contrib_y = int2_grad1_u12_ao(2,l,j,ipoint) * tmp_y
contrib_z = int2_grad1_u12_ao(3,l,j,ipoint) * tmp_z
contrib_x = int2_grad1_u12_ao(l,j,ipoint,1) * tmp_x
contrib_y = int2_grad1_u12_ao(l,j,ipoint,2) * tmp_y
contrib_z = int2_grad1_u12_ao(l,j,ipoint,3) * tmp_z
ac_mat(k,i,l,j) += contrib_x + contrib_y + contrib_z
enddo
@ -132,7 +219,122 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
enddo
enddo
enddo
! ---
!do ipoint = 1, n_points_final_grid
! weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
! do l = 1, ao_num
! ao_l_r = weight1 * aos_in_r_array_transp (ipoint,l)
! ao_l_dx = weight1 * aos_grad_in_r_array_transp_bis(ipoint,l,1)
! ao_l_dy = weight1 * aos_grad_in_r_array_transp_bis(ipoint,l,2)
! ao_l_dz = weight1 * aos_grad_in_r_array_transp_bis(ipoint,l,3)
! do j = 1, ao_num
! ao_j_r = aos_in_r_array_transp(ipoint,j)
! tmp_x = ao_j_r * ao_l_dx - ao_l_r * aos_grad_in_r_array_transp_bis(ipoint,j,1)
! tmp_y = ao_j_r * ao_l_dy - ao_l_r * aos_grad_in_r_array_transp_bis(ipoint,j,2)
! tmp_z = ao_j_r * ao_l_dz - ao_l_r * aos_grad_in_r_array_transp_bis(ipoint,j,3)
! do i = 1, ao_num
! do k = 1, ao_num
! contrib_x = int2_grad1_u12_ao(k,i,ipoint,1) * tmp_x
! contrib_y = int2_grad1_u12_ao(k,i,ipoint,2) * tmp_y
! contrib_z = int2_grad1_u12_ao(k,i,ipoint,3) * tmp_z
! ac_mat(k,i,l,j) += contrib_x + contrib_y + contrib_z
! enddo
! enddo
! enddo
! enddo
!enddo
! ---
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
tc_grad_and_lapl_ao_loop(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
!tc_grad_and_lapl_ao_loop(k,i,l,j) = ac_mat(k,i,l,j)
enddo
enddo
enddo
enddo
deallocate(ac_mat)
call wall_time(time1)
print*, ' Wall time for tc_grad_and_lapl_ao_loop = ', time1 - time0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_DOC
!
! tc_grad_and_lapl_ao(k,i,l,j) = < k l | -1/2 \Delta_1 u(r1,r2) - \grad_1 u(r1,r2) . \grad_1 | ij >
!
! = 1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2)
!
! This is obtained by integration by parts.
!
END_DOC
implicit none
integer :: ipoint, i, j, k, l, m
double precision :: weight1, ao_k_r, ao_i_r
double precision :: time0, time1
double precision, allocatable :: ac_mat(:,:,:,:), b_mat(:,:,:,:)
print*, ' providing tc_grad_and_lapl_ao ...'
call wall_time(time0)
allocate(b_mat(n_points_final_grid,ao_num,ao_num,3), ac_mat(ao_num,ao_num,ao_num,ao_num))
b_mat = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, b_mat, &
!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
ao_i_r = aos_in_r_array_transp(ipoint,i)
ao_k_r = aos_in_r_array_transp(ipoint,k)
b_mat(ipoint,k,i,1) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1))
b_mat(ipoint,k,i,2) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2))
b_mat(ipoint,k,i,3) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3))
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
ac_mat = 0.d0
do m = 1, 3
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, b_mat(1,1,1,m), n_points_final_grid &
, 1.d0, ac_mat, ao_num*ao_num)
enddo
deallocate(b_mat)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l) &
!$OMP SHARED (ac_mat, tc_grad_and_lapl_ao, ao_num)
!$OMP DO SCHEDULE (static)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
@ -142,10 +344,16 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(ac_mat)
call wall_time(time1)
print*, ' Wall time for tc_grad_and_lapl_ao = ', time1 - time0
END_PROVIDER
! ---

174
src/non_h_ints_mu/new_grad_tc_manu.irp.f Normal file
View File

@ -0,0 +1,174 @@
BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_DOC
!
! int2_grad1_u12_ao_test(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_i(r2) \phi_j(r2)
!
! where r1 = r(ipoint)
!
! if J(r1,r2) = u12:
!
! int2_grad1_u12_ao_test(i,j,ipoint,:) = 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] \phi_i(r2) \phi_j(r2)
! = 0.5 * [ v_ij_erf_rk_cst_mu(i,j,ipoint) * r(:) - x_v_ij_erf_rk_cst_mu(i,j,ipoint,:) ]
!
! if J(r1,r2) = u12 x v1 x v2
!
! int2_grad1_u12_ao_test(i,j,ipoint,:) = v1 x [ 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] v2 \phi_i(r2) \phi_j(r2) ]
! - \grad_1 v1 x [ \int dr2 u12 v2 \phi_i(r2) \phi_j(r2) ]
! = 0.5 v_1b(ipoint) * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint) * r(:)
! - 0.5 v_1b(ipoint) * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,:)
! - v_1b_grad[:,ipoint] * v_ij_u_cst_mu_j1b(i,j,ipoint)
!
!
END_DOC
implicit none
integer :: ipoint, i, j
double precision :: time0, time1
double precision :: x, y, z, tmp_x, tmp_y, tmp_z, tmp0, tmp1, tmp2
print*, ' providing int2_grad1_u12_ao_test ...'
call wall_time(time0)
PROVIDE j1b_type
if(j1b_type .eq. 3) then
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
tmp0 = 0.5d0 * v_1b(ipoint)
tmp_x = v_1b_grad(1,ipoint)
tmp_y = v_1b_grad(2,ipoint)
tmp_z = v_1b_grad(3,ipoint)
do j = 1, ao_num
do i = 1, ao_num
tmp1 = tmp0 * v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint)
tmp2 = v_ij_u_cst_mu_j1b_test(i,j,ipoint)
int2_grad1_u12_ao_test(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,1) - tmp2 * tmp_x
int2_grad1_u12_ao_test(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,2) - tmp2 * tmp_y
int2_grad1_u12_ao_test(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,3) - tmp2 * tmp_z
enddo
enddo
enddo
else
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
do j = 1, ao_num
do i = 1, ao_num
tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
int2_grad1_u12_ao_test(i,j,ipoint,1) = tmp1 * x - x_v_ij_erf_rk_cst_mu_tmp(i,j,ipoint,1)
int2_grad1_u12_ao_test(i,j,ipoint,2) = tmp1 * y - x_v_ij_erf_rk_cst_mu_tmp(i,j,ipoint,2)
int2_grad1_u12_ao_test(i,j,ipoint,3) = tmp1 * z - x_v_ij_erf_rk_cst_mu_tmp(i,j,ipoint,3)
enddo
enddo
enddo
int2_grad1_u12_ao_test *= 0.5d0
endif
call wall_time(time1)
print*, ' Wall time for int2_grad1_u12_ao_test = ', time1 - time0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_DOC
!
! tc_grad_and_lapl_ao_test(k,i,l,j) = < k l | -1/2 \Delta_1 u(r1,r2) - \grad_1 u(r1,r2) | ij >
!
! = 1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2)
!
! This is obtained by integration by parts.
!
END_DOC
implicit none
integer :: ipoint, i, j, k, l, m
double precision :: weight1, contrib_x, contrib_y, contrib_z, tmp_x, tmp_y, tmp_z
double precision :: ao_k_r, ao_i_r, ao_i_dx, ao_i_dy, ao_i_dz
double precision :: time0, time1
double precision, allocatable :: ac_mat(:,:,:,:), b_mat(:,:,:,:)
print*, ' providing tc_grad_and_lapl_ao_test ...'
call wall_time(time0)
provide int2_grad1_u12_ao_test
allocate(b_mat(n_points_final_grid,ao_num,ao_num,3), ac_mat(ao_num,ao_num,ao_num,ao_num))
b_mat = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, b_mat, &
!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
ao_i_r = aos_in_r_array_transp(ipoint,i)
ao_k_r = aos_in_r_array_transp(ipoint,k)
b_mat(ipoint,k,i,1) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1))
b_mat(ipoint,k,i,2) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2))
b_mat(ipoint,k,i,3) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3))
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
ac_mat = 0.d0
do m = 1, 3
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, int2_grad1_u12_ao_test(1,1,1,m), ao_num*ao_num, b_mat(1,1,1,m), n_points_final_grid &
, 1.d0, ac_mat, ao_num*ao_num)
enddo
deallocate(b_mat)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l) &
!$OMP SHARED (ac_mat, tc_grad_and_lapl_ao_test, ao_num)
!$OMP DO SCHEDULE (static)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
tc_grad_and_lapl_ao_test(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(ac_mat)
call wall_time(time1)
print*, ' Wall time for tc_grad_and_lapl_ao_test = ', time1 - time0
END_PROVIDER
! ---

51
src/non_h_ints_mu/total_tc_int.irp.f
View File

@ -7,17 +7,22 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist, (ao_num, ao_num, ao_num, ao
integer :: i, j, k, l
double precision :: wall1, wall0
print *, ' providing ao_tc_int_chemist ...'
call wall_time(wall0)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
ao_tc_int_chemist(k,i,l,j) = tc_grad_square_ao(k,i,l,j) + tc_grad_and_lapl_ao(k,i,l,j) + ao_two_e_coul(k,i,l,j)
enddo
enddo
enddo
enddo
if(test_cycle_tc)then
ao_tc_int_chemist = ao_tc_int_chemist_test
else
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
ao_tc_int_chemist(k,i,l,j) = tc_grad_square_ao(k,i,l,j) + tc_grad_and_lapl_ao(k,i,l,j) + ao_two_e_coul(k,i,l,j)
enddo
enddo
enddo
enddo
endif
call wall_time(wall1)
print *, ' wall time for ao_tc_int_chemist ', wall1 - wall0
@ -26,6 +31,32 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, ao_tc_int_chemist_test, (ao_num, ao_num, ao_num, ao_num)]
implicit none
integer :: i, j, k, l
double precision :: wall1, wall0
print *, ' providing ao_tc_int_chemist_test ...'
call wall_time(wall0)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
ao_tc_int_chemist_test(k,i,l,j) = tc_grad_square_ao_test(k,i,l,j) + tc_grad_and_lapl_ao_test(k,i,l,j) + ao_two_e_coul(k,i,l,j)
enddo
enddo
enddo
enddo
call wall_time(wall1)
print *, ' wall time for ao_tc_int_chemist_test ', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, ao_two_e_coul, (ao_num, ao_num, ao_num, ao_num) ]
BEGIN_DOC

62
src/non_hermit_dav/biorthog.irp.f
View File

@ -283,16 +283,16 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
! -------------------------------------------------------------------------------------
!
print *, ' '
print *, ' Computing the left/right eigenvectors ...'
print *, ' '
!print *, ' '
!print *, ' Computing the left/right eigenvectors ...'
!print *, ' '
allocate( WR(n), WI(n), VL(n,n), VR(n,n) )
allocate(WR(n), WI(n), VL(n,n), VR(n,n))
print *, ' fock matrix'
do i = 1, n
write(*, '(1000(F16.10,X))') A(i,:)
enddo
!print *, ' fock matrix'
!do i = 1, n
! write(*, '(1000(F16.10,X))') A(i,:)
!enddo
!thr_cut = 1.d-15
!call cancel_small_elmts(A, n, thr_cut)
@ -301,11 +301,11 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
call lapack_diag_non_sym(n, A, WR, WI, VL, VR)
!call lapack_diag_non_sym_new(n, A, WR, WI, VL, VR)
print *, ' '
print *, ' eigenvalues'
do i = 1, n
write(*, '(1000(F16.10,X))') WR(i), WI(i)
enddo
!print *, ' '
!print *, ' eigenvalues'
!do i = 1, n
! write(*, '(1000(F16.10,X))') WR(i), WI(i)
!enddo
!print *, ' right eigenvect bef'
!do i = 1, n
! write(*, '(1000(F16.10,X))') VR(:,i)
@ -328,9 +328,10 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
! track & sort the real eigenvalues
n_good = 0
thr = 1.d-3
!thr = 100d0
thr = Im_thresh_tcscf
do i = 1, n
print*, 'Re(i) + Im(i)', WR(i), WI(i)
!print*, 'Re(i) + Im(i)', WR(i), WI(i)
if(dabs(WI(i)) .lt. thr) then
n_good += 1
else
@ -404,23 +405,24 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
if( (accu_nd .lt. thr_nd) .and. (dabs(accu_d-dble(n_real_eigv))/dble(n_real_eigv) .lt. thr_d) ) then
print *, ' lapack vectors are normalized and bi-orthogonalized'
!print *, ' lapack vectors are normalized and bi-orthogonalized'
deallocate(S)
return
elseif( (accu_nd .lt. thr_nd) .and. (dabs(accu_d-dble(n_real_eigv))/dble(n_real_eigv) .gt. thr_d) ) then
! accu_nd is modified after adding the normalization
!elseif( (accu_nd .lt. thr_nd) .and. (dabs(accu_d-dble(n_real_eigv))/dble(n_real_eigv) .gt. thr_d) ) then
print *, ' lapack vectors are not normalized but bi-orthogonalized'
call check_biorthog_binormalize(n, n_real_eigv, leigvec, reigvec, thr_d, thr_nd, .true.)
! print *, ' lapack vectors are not normalized but bi-orthogonalized'
! call check_biorthog_binormalize(n, n_real_eigv, leigvec, reigvec, thr_d, thr_nd, .true.)
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, thr_diag, thr_norm, .true.)
! call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, thr_diag, thr_norm, .true.)
deallocate(S)
return
! deallocate(S)
! return
else
print *, ' lapack vectors are not normalized neither bi-orthogonalized'
!print *, ' lapack vectors are not normalized neither bi-orthogonalized'
! ---
@ -442,8 +444,8 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
endif
call check_biorthog(n, n_real_eigv, leigvec, reigvec, accu_d, accu_nd, S, thr_d, thr_nd, .true.)
!call impose_biorthog_qr(n, n_real_eigv, leigvec, reigvec)
!call impose_biorthog_lu(n, n_real_eigv, leigvec, reigvec)
!call impose_biorthog_qr(n, n_real_eigv, thr_d, thr_nd, leigvec, reigvec)
!call impose_biorthog_lu(n, n_real_eigv, thr_d, thr_nd, leigvec, reigvec)
! ---
@ -609,7 +611,7 @@ subroutine non_hrmt_bieig_random_diag(n, A, leigvec, reigvec, n_real_eigv, eigva
enddo
accu_nd = dsqrt(accu_nd)
if(accu_nd .lt. 1d-8) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
! L x R is already bi-orthogonal
print *, ' L & T bi-orthogonality: ok'
@ -621,7 +623,7 @@ subroutine non_hrmt_bieig_random_diag(n, A, leigvec, reigvec, n_real_eigv, eigva
print *, ' L & T bi-orthogonality: not imposed yet'
print *, ' accu_nd = ', accu_nd
call impose_biorthog_qr(n, n_real_eigv, leigvec, reigvec)
call impose_biorthog_qr(n, n_real_eigv, thresh_biorthog_diag, thresh_biorthog_nondiag, leigvec, reigvec)
deallocate( S )
endif
@ -631,7 +633,7 @@ subroutine non_hrmt_bieig_random_diag(n, A, leigvec, reigvec, n_real_eigv, eigva
return
end
end subroutine non_hrmt_bieig_random_diag
! ---
@ -959,7 +961,7 @@ subroutine non_hrmt_bieig_fullvect(n, A, leigvec, reigvec, n_real_eigv, eigval)
enddo
accu_nd = dsqrt(accu_nd)
if( accu_nd .lt. 1d-8 ) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
! L x R is already bi-orthogonal
!print *, ' L & T bi-orthogonality: ok'
@ -971,7 +973,7 @@ subroutine non_hrmt_bieig_fullvect(n, A, leigvec, reigvec, n_real_eigv, eigval)
!print *, ' L & T bi-orthogonality: not imposed yet'
!print *, ' accu_nd = ', accu_nd
call impose_biorthog_qr(n, n, leigvec, reigvec)
call impose_biorthog_qr(n, n, thresh_biorthog_diag, thresh_biorthog_nondiag, leigvec, reigvec)
deallocate( S )
endif

174
src/non_hermit_dav/lapack_diag_non_hermit.irp.f
View File

@ -930,7 +930,7 @@ subroutine check_EIGVEC(n, m, A, eigval, leigvec, reigvec, thr_diag, thr_norm, s
tmp_abs = tmp_abs + tmp
V_nrm = V_nrm + U_nrm
write(*,'(I4,X,(100(F25.16,X)))')j,eigval(j), tmp, U_nrm
!write(*,'(I4,X,(100(F25.16,X)))') j,eigval(j), tmp, U_nrm
enddo
@ -973,7 +973,7 @@ subroutine check_EIGVEC(n, m, A, eigval, leigvec, reigvec, thr_diag, thr_norm, s
tmp_abs = tmp_abs + tmp
V_nrm = V_nrm + U_nrm
write(*,'(I4,X,(100(F25.16,X)))')j,eigval(j), tmp, U_nrm
!write(*,'(I4,X,(100(F25.16,X)))') j,eigval(j), tmp, U_nrm
enddo
@ -1082,7 +1082,7 @@ subroutine impose_weighted_orthog_svd(n, m, W, C)
double precision, allocatable :: S(:,:), tmp(:,:)
double precision, allocatable :: U(:,:), Vt(:,:), D(:)
print *, ' apply SVD to orthogonalize & normalize weighted vectors'
!print *, ' apply SVD to orthogonalize & normalize weighted vectors'
! ---
@ -1097,10 +1097,10 @@ subroutine impose_weighted_orthog_svd(n, m, W, C)
, 0.d0, S, size(S, 1) )
deallocate(tmp)
print *, ' overlap bef SVD: '
do i = 1, m
write(*, '(1000(F16.10,X))') S(i,:)
enddo
!print *, ' overlap bef SVD: '
!do i = 1, m
! write(*, '(1000(F16.10,X))') S(i,:)
!enddo
! ---
@ -1160,10 +1160,10 @@ subroutine impose_weighted_orthog_svd(n, m, W, C)
, 0.d0, S, size(S, 1) )
deallocate(tmp)
print *, ' overlap aft SVD: '
do i = 1, m
write(*, '(1000(F16.10,X))') S(i,:)
enddo
!print *, ' overlap aft SVD: '
!do i = 1, m
! write(*, '(1000(F16.10,X))') S(i,:)
!enddo
deallocate(S)
@ -1185,7 +1185,7 @@ subroutine impose_orthog_svd(n, m, C)
double precision, allocatable :: S(:,:), tmp(:,:)
double precision, allocatable :: U(:,:), Vt(:,:), D(:)
print *, ' apply SVD to orthogonalize & normalize vectors'
!print *, ' apply SVD to orthogonalize & normalize vectors'
! ---
@ -1196,10 +1196,10 @@ subroutine impose_orthog_svd(n, m, C)
, C, size(C, 1), C, size(C, 1) &
, 0.d0, S, size(S, 1) )
print *, ' eigenvec overlap bef SVD: '
do i = 1, m
write(*, '(1000(F16.10,X))') S(i,:)
enddo
!print *, ' eigenvec overlap bef SVD: '
!do i = 1, m
! write(*, '(1000(F16.10,X))') S(i,:)
!enddo
! ---
@ -1224,6 +1224,7 @@ subroutine impose_orthog_svd(n, m, C)
if(num_linear_dependencies > 0) then
write(*,*) ' linear dependencies = ', num_linear_dependencies
write(*,*) ' m = ', m
write(*,*) ' try with Graham-Schmidt'
stop
endif
@ -1256,10 +1257,10 @@ subroutine impose_orthog_svd(n, m, C)
, C, size(C, 1), C, size(C, 1) &
, 0.d0, S, size(S, 1) )
print *, ' eigenvec overlap aft SVD: '
do i = 1, m
write(*, '(1000(F16.10,X))') S(i,:)
enddo
!print *, ' eigenvec overlap aft SVD: '
!do i = 1, m
! write(*, '(1000(F16.10,X))') S(i,:)
!enddo
deallocate(S)
@ -1296,10 +1297,10 @@ subroutine impose_orthog_svd_overlap(n, m, C, overlap)
, 0.d0, S, size(S, 1) )
deallocate(Stmp)
print *, ' eigenvec overlap bef SVD: '
do i = 1, m
write(*, '(1000(F16.10,X))') S(i,:)
enddo
!print *, ' eigenvec overlap bef SVD: '
!do i = 1, m
! write(*, '(1000(F16.10,X))') S(i,:)
!enddo
! ---
@ -1358,10 +1359,10 @@ subroutine impose_orthog_svd_overlap(n, m, C, overlap)
, 0.d0, S, size(S, 1) )
deallocate(Stmp)
print *, ' eigenvec overlap aft SVD: '
do i = 1, m
write(*, '(1000(F16.10,X))') S(i,:)
enddo
!print *, ' eigenvec overlap aft SVD: '
!do i = 1, m
! write(*, '(1000(F16.10,X))') S(i,:)
!enddo
deallocate(S)
end subroutine impose_orthog_svd_overlap
@ -1528,11 +1529,11 @@ subroutine impose_orthog_degen_eigvec(n, e0, C0)
enddo
do i = 1, n
if(deg_num(i).gt.1) then
print *, ' degen on', i, deg_num(i)
endif
enddo
!do i = 1, n
! if(deg_num(i) .gt. 1) then
! print *, ' degen on', i, deg_num(i)
! endif
!enddo
! ---
@ -1677,7 +1678,7 @@ subroutine check_biorthog_binormalize(n, m, Vl, Vr, thr_d, thr_nd, stop_ifnot)
double precision :: accu_d, accu_nd, s_tmp
double precision, allocatable :: S(:,:)
print *, ' check bi-orthonormality'
!print *, ' check bi-orthonormality'
! ---
@ -1714,15 +1715,19 @@ subroutine check_biorthog_binormalize(n, m, Vl, Vr, thr_d, thr_nd, stop_ifnot)
enddo
enddo
accu_nd = dsqrt(accu_nd) / dble(m)
print*, ' diag acc: ', accu_d
print*, ' nondiag acc: ', accu_nd
!print*, ' diag acc bef = ', accu_d
!print*, ' nondiag acc bef = ', accu_nd
! ---
if( (accu_nd .lt. thr_nd) .and. (dabs(accu_d-dble(m))/dble(m) .gt. thr_d) ) then
do i = 1, m
print *, i, S(i,i)
if(S(i,i) <= 0.d0) then
print *, ' overap negative'
print *, i, S(i,i)
exit
endif
if(dabs(S(i,i) - 1.d0) .gt. thr_d) then
s_tmp = 1.d0 / dsqrt(S(i,i))
do j = 1, n
@ -1757,8 +1762,8 @@ subroutine check_biorthog_binormalize(n, m, Vl, Vr, thr_d, thr_nd, stop_ifnot)
enddo
enddo
accu_nd = dsqrt(accu_nd) / dble(m)
print *, ' diag acc: ', accu_d
print *, ' nondiag acc: ', accu_nd
!print *, ' diag acc aft = ', accu_d
!print *, ' nondiag acc aft = ', accu_nd
deallocate(S)
@ -1801,10 +1806,10 @@ subroutine check_weighted_biorthog(n, m, W, Vl, Vr, thr_d, thr_nd, accu_d, accu_
, 0.d0, S, size(S, 1) )
deallocate(tmp)
print *, ' overlap matrix:'
do i = 1, m
write(*,'(1000(F16.10,X))') S(i,:)
enddo
!print *, ' overlap matrix:'
!do i = 1, m
! write(*,'(1000(F16.10,X))') S(i,:)
!enddo
accu_d = 0.d0
accu_nd = 0.d0
@ -1852,17 +1857,18 @@ subroutine check_biorthog(n, m, Vl, Vr, accu_d, accu_nd, S, thr_d, thr_nd, stop_
integer :: i, j
double precision, allocatable :: SS(:,:)
print *, ' check bi-orthogonality'
!print *, ' check bi-orthogonality'
! ---
call dgemm( 'T', 'N', m, m, n, 1.d0 &
, Vl, size(Vl, 1), Vr, size(Vr, 1) &
, 0.d0, S, size(S, 1) )
print *, ' overlap matrix:'
do i = 1, m
write(*,'(1000(F16.10,X))') S(i,:)
enddo
!print *, ' overlap matrix:'
!do i = 1, m
! write(*,'(1000(F16.10,X))') S(i,:)
!enddo
accu_d = 0.d0
accu_nd = 0.d0
@ -1877,12 +1883,12 @@ subroutine check_biorthog(n, m, Vl, Vr, accu_d, accu_nd, S, thr_d, thr_nd, stop_
enddo
accu_nd = dsqrt(accu_nd) / dble(m)
print *, ' accu_nd = ', accu_nd
print *, ' accu_d = ', dabs(accu_d-dble(m))/dble(m)
!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
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)
@ -1912,12 +1918,12 @@ subroutine check_orthog(n, m, V, accu_d, accu_nd, S)
, V, size(V, 1), V, size(V, 1) &
, 0.d0, S, size(S, 1) )
print *, ''
print *, ' overlap matrix:'
do i = 1, m
write(*,'(1000(F16.10,X))') S(i,:)
enddo
print *, ''
!print *, ''
!print *, ' overlap matrix:'
!do i = 1, m
! write(*,'(1000(F16.10,X))') S(i,:)
!enddo
!print *, ''
accu_d = 0.d0
accu_nd = 0.d0
@ -1981,11 +1987,11 @@ subroutine impose_biorthog_degen_eigvec(n, e0, L0, R0)
enddo
enddo
do i = 1, n
if(deg_num(i).gt.1) then
print *, ' degen on', i, deg_num(i), e0(i)
endif
enddo
!do i = 1, n
! if(deg_num(i) .gt. 1) then
! print *, ' degen on', i, deg_num(i), e0(i)
! endif
!enddo
! ---
@ -2181,11 +2187,11 @@ subroutine impose_unique_biorthog_degen_eigvec(n, thr_d, thr_nd, e0, C0, W0, L0,
enddo
enddo
do i = 1, n
if(deg_num(i).gt.1) then
print *, ' degen on', i, deg_num(i)
endif
enddo
!do i = 1, n
! if(deg_num(i) .gt. 1) then
! print *, ' degen on', i, deg_num(i)
! endif
!enddo
! ---
@ -2414,10 +2420,10 @@ subroutine impose_biorthog_svd(n, m, L, R)
, L, size(L, 1), R, size(R, 1) &
, 0.d0, S, size(S, 1) )
print *, ' overlap bef SVD: '
do i = 1, m
write(*, '(1000(F16.10,X))') S(i,:)
enddo
!print *, ' overlap bef SVD: '
!do i = 1, m
! write(*, '(1000(F16.10,X))') S(i,:)
!enddo
! ---
@ -2489,10 +2495,11 @@ subroutine impose_biorthog_svd(n, m, L, R)
, L, size(L, 1), R, size(R, 1) &
, 0.d0, S, size(S, 1) )
print *, ' overlap aft SVD: '
do i = 1, m
write(*, '(1000(F16.10,X))') S(i,:)
enddo
!print *, ' overlap aft SVD: '
!do i = 1, m
! write(*, '(1000(F16.10,X))') S(i,:)
!enddo
deallocate(S)
! ---
@ -2806,10 +2813,10 @@ subroutine impose_weighted_biorthog_svd(n, m, overlap, L, R)
, 0.d0, S, size(S, 1) )
deallocate(Stmp)
print *, ' overlap bef SVD: '
do i = 1, m
write(*, '(1000(F25.16,X))') S(i,:)
enddo
!print *, ' overlap bef SVD: '
!do i = 1, m
! write(*, '(1000(F25.16,X))') S(i,:)
!enddo
! ---
@ -2886,10 +2893,11 @@ subroutine impose_weighted_biorthog_svd(n, m, overlap, L, R)
, 0.d0, S, size(S, 1) )
deallocate(Stmp)
print *, ' overlap aft SVD with overlap: '
do i = 1, m
write(*, '(1000(F16.10,X))') S(i,:)
enddo
!print *, ' overlap aft SVD with overlap: '
!do i = 1, m
! write(*, '(1000(F16.10,X))') S(i,:)
!enddo
deallocate(S)
return

53
src/non_hermit_dav/new_routines.irp.f
View File

@ -132,9 +132,9 @@ subroutine non_hrmt_diag_split_degen_bi_orthog(n, A, leigvec, reigvec, n_real_ei
!!! 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, .false.)
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. 1d-10 ) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print *, ' '
@ -149,14 +149,14 @@ subroutine non_hrmt_diag_split_degen_bi_orthog(n, A, leigvec, reigvec, n_real_ei
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, .false.)
if( accu_nd .lt. 1d-10 ) then
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, .false.)
if( accu_nd .lt. 1d-10 ) then
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
@ -200,10 +200,10 @@ subroutine non_hrmt_diag_split_degen_bi_orthog(n, A, leigvec, reigvec, n_real_ei
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, .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. 1d-10 ) then
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'
@ -354,14 +354,14 @@ subroutine non_hrmt_diag_split_degen_s_inv_half(n, A, leigvec, reigvec, n_real_e
!!! 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, .false.)
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. 1d-10 ) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print *, ' '
print *, ' bi-orthogonality: not imposed yet'
if(complex_root)then
if(complex_root) then
print *, ' '
print *, ' '
print *, ' orthog between degen eigenvect'
@ -369,9 +369,9 @@ subroutine non_hrmt_diag_split_degen_s_inv_half(n, A, leigvec, reigvec, n_real_e
! 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)
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. 1d-10 ) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ', accu_nd
@ -387,8 +387,8 @@ subroutine non_hrmt_diag_split_degen_s_inv_half(n, A, leigvec, reigvec, n_real_e
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, .false.)
if( accu_nd .lt. 1d-10 ) then
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
@ -431,10 +431,10 @@ subroutine non_hrmt_diag_split_degen_s_inv_half(n, A, leigvec, reigvec, n_real_e
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, .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. 1d-10 ) then
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'
@ -472,6 +472,7 @@ subroutine non_hrmt_fock_mat(n, A, leigvec, reigvec, n_real_eigv, eigval)
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
@ -580,9 +581,9 @@ subroutine non_hrmt_fock_mat(n, A, leigvec, reigvec, n_real_eigv, eigval)
!!! 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)
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. 1d-10 ) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print *, ' '
@ -593,9 +594,9 @@ subroutine non_hrmt_fock_mat(n, A, leigvec, reigvec, n_real_eigv, eigval)
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)
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. 1d-10 ) then
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
@ -608,8 +609,8 @@ subroutine non_hrmt_fock_mat(n, A, leigvec, reigvec, n_real_eigv, eigval)
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)
if( accu_nd .lt. 1d-10 ) then
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
@ -651,11 +652,11 @@ subroutine non_hrmt_fock_mat(n, A, leigvec, reigvec, n_real_eigv, eigval)
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)
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S)
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. 1d-10 ) then
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'

11
src/scf_utils/diagonalize_fock.irp.f
View File

@ -20,6 +20,12 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
enddo
enddo
!print *, ' Fock_matrix_MO :'
!do i = 1, mo_num
! write(*, '(100(f15.7, 2x))') (Fock_matrix_MO(j,i), j = 1, mo_num)
!enddo
if(frozen_orb_scf)then
integer :: iorb,jorb
do i = 1, n_core_orb
@ -57,7 +63,6 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
do i = elec_beta_num+1, elec_alpha_num
F(i,i) += 0.5d0*level_shift
enddo
do i = elec_alpha_num+1, mo_num
F(i,i) += level_shift
enddo
@ -90,6 +95,10 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
call dsyevd( 'V', 'U', mo_num, F, &
size(F,1), diag, work, lwork, iwork, liwork, info)
deallocate(iwork)
!print*, ' Fock eigval:'
!do i = 1, mo_num
! print *, diag(i)
!enddo
if (info /= 0) then

179
src/scf_utils/diis.irp.f
View File

@ -1,3 +1,5 @@
! ---
BEGIN_PROVIDER [ double precision, threshold_DIIS_nonzero ]
implicit none
BEGIN_DOC
@ -12,6 +14,8 @@ BEGIN_PROVIDER [ double precision, threshold_DIIS_nonzero ]
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_AO, (AO_num, AO_num)]
implicit none
BEGIN_DOC
@ -60,6 +64,8 @@ BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_AO, (AO_num, AO_num)]
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_MO, (mo_num, mo_num)]
implicit none
begin_doc
@ -69,6 +75,7 @@ BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_MO, (mo_num, mo_num)]
FPS_SPF_Matrix_MO, size(FPS_SPF_Matrix_MO,1))
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, eigenvalues_Fock_matrix_AO, (AO_num) ]
&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_AO, (AO_num,AO_num) ]
@ -137,3 +144,175 @@ END_PROVIDER
END_PROVIDER
! ---
!BEGIN_PROVIDER [double precision, error_diis_Fmo, (ao_num, ao_num)]
!
! BEGIN_DOC
! !
! ! error_diis_Fmo = (S x C) x [F_mo x \eta_occ - \eta_occ x F_mo] x (S x C).T
! !
! ! \eta_occ is the matrix of occupation : \eta_occ = \eta_occ(alpha) + \eta_occ(beta)
! !
! END_DOC
!
! implicit none
! integer :: i, j
! double precision, allocatable :: tmp(:,:)
!
! provide Fock_matrix_mo
!
! allocate(tmp(mo_num,mo_num))
! tmp = 0.d0
!
! ! F_mo x \eta_occ(alpha) - \eta_occ x F_mo(alpha)
! do j = 1, elec_alpha_num
! do i = elec_alpha_num + 1, mo_num
! tmp(i,j) = Fock_matrix_mo(i,j)
! enddo
! enddo
! do j = elec_alpha_num + 1, mo_num
! do i = 1, elec_alpha_num
! tmp(i,j) = -Fock_matrix_mo(i,j)
! enddo
! enddo
!
! ! F_mo x \eta_occ(beta) - \eta_occ x F_mo(beta)
! do j = 1, elec_beta_num
! do i = elec_beta_num + 1, mo_num
! tmp(i,j) += Fock_matrix_mo(i,j)
! enddo
! enddo
! do j = elec_beta_num + 1, mo_num
! do i = 1, elec_beta_num
! tmp(i,j) -= Fock_matrix_mo(i,j)
! enddo
! enddo
!
! call mo_to_ao(tmp, size(tmp, 1), error_diis_Fmo, size(error_diis_Fmo, 1))
!
! deallocate(tmp)
!
!END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, error_diis_Fmo, (mo_num, mo_num)]
BEGIN_DOC
!
! error_diis_Fmo = [F_mo x \eta_occ - \eta_occ x F_mo]
!
! \eta_occ is the matrix of occupation : \eta_occ = \eta_occ(alpha) + \eta_occ(beta)
!
END_DOC
implicit none
integer :: i, j
double precision, allocatable :: tmp(:,:)
provide Fock_matrix_mo
error_diis_Fmo = 0.d0
! F_mo x \eta_occ(alpha) - \eta_occ x F_mo(alpha)
do j = 1, elec_alpha_num
do i = elec_alpha_num + 1, mo_num
error_diis_Fmo(i,j) += Fock_matrix_mo(i,j)
enddo
enddo
do j = elec_alpha_num + 1, mo_num
do i = 1, elec_alpha_num
error_diis_Fmo(i,j) -= Fock_matrix_mo(i,j)
enddo
enddo
! F_mo x \eta_occ(beta) - \eta_occ x F_mo(beta)
do j = 1, elec_beta_num
do i = elec_beta_num + 1, mo_num
error_diis_Fmo(i,j) += Fock_matrix_mo(i,j)
enddo
enddo
do j = elec_beta_num + 1, mo_num
do i = 1, elec_beta_num
error_diis_Fmo(i,j) -= Fock_matrix_mo(i,j)
enddo
enddo
!allocate(tmp(ao_num,ao_num))
!call mo_to_ao(error_diis_Fmo, size(error_diis_Fmo, 1), tmp, size(tmp, 1))
!call ao_to_mo(tmp, size(tmp, 1), error_diis_Fmo, size(error_diis_Fmo, 1))
!deallocate(tmp)
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_AO_a, (AO_num, AO_num)]
implicit none
double precision, allocatable :: scratch(:,:)
allocate(scratch(AO_num, AO_num))
call dgemm( 'N', 'N', AO_num, AO_num, AO_num, 1.d0 &
, Fock_Matrix_AO_alpha, size(Fock_Matrix_AO_alpha, 1), SCF_density_matrix_ao_alpha, size(SCF_Density_Matrix_AO_alpha, 1) &
, 0.d0, scratch, size(scratch, 1) )
call dgemm( 'N', 'N', AO_num, AO_num, AO_num, 1.d0 &
, scratch, size(scratch, 1), AO_Overlap, size(AO_Overlap, 1) &
, 0.d0, FPS_SPF_Matrix_AO_a, size(FPS_SPF_Matrix_AO_a, 1) )
call dgemm( 'N', 'N', AO_num, AO_num, AO_num, 1.d0 &
, AO_Overlap, size(AO_Overlap, 1), SCF_density_matrix_ao_alpha, size(SCF_density_matrix_ao_alpha, 1) &
, 0.d0, scratch, size(scratch, 1) )
call dgemm( 'N', 'N', AO_num, AO_num, AO_num, -1.d0 &
, scratch, size(scratch, 1), Fock_Matrix_AO_alpha, size(Fock_Matrix_AO_alpha, 1) &
, 1.d0, FPS_SPF_Matrix_AO_a, size(FPS_SPF_Matrix_AO_a, 1) )
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_AO_b, (AO_num, AO_num)]
implicit none
double precision, allocatable :: scratch(:,:)
allocate(scratch(AO_num, AO_num))
call dgemm( 'N', 'N', AO_num, AO_num, AO_num, 1.d0 &
, Fock_Matrix_AO_beta, size(Fock_Matrix_AO_beta, 1), SCF_density_matrix_ao_beta, size(SCF_Density_Matrix_AO_beta, 1) &
, 0.d0, scratch, size(scratch, 1) )
call dgemm( 'N', 'N', AO_num, AO_num, AO_num, 1.d0 &
, scratch, size(scratch, 1), AO_Overlap, size(AO_Overlap, 1) &
, 0.d0, FPS_SPF_Matrix_AO_b, size(FPS_SPF_Matrix_AO_b, 1) )
call dgemm( 'N', 'N', AO_num, AO_num, AO_num, 1.d0 &
, AO_Overlap, size(AO_Overlap, 1), SCF_density_matrix_ao_beta, size(SCF_density_matrix_ao_beta, 1) &
, 0.d0, scratch, size(scratch, 1) )
call dgemm( 'N', 'N', AO_num, AO_num, AO_num, -1.d0 &
, scratch, size(scratch, 1), Fock_Matrix_AO_beta, size(Fock_Matrix_AO_beta, 1) &
, 1.d0, FPS_SPF_Matrix_AO_b, size(FPS_SPF_Matrix_AO_b, 1) )
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_MO_a, (mo_num, mo_num)]
implicit none
call ao_to_mo(FPS_SPF_Matrix_AO_a, size(FPS_SPF_Matrix_AO_a, 1), FPS_SPF_Matrix_MO_a, size(FPS_SPF_Matrix_MO_a, 1))
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_MO_b, (mo_num, mo_num)]
implicit none
call ao_to_mo(FPS_SPF_Matrix_AO_b, size(FPS_SPF_Matrix_AO_b, 1), FPS_SPF_Matrix_MO_b, size(FPS_SPF_Matrix_MO_b, 1))
END_PROVIDER
! ---

2
src/scf_utils/fock_matrix.irp.f
View File

@ -267,3 +267,5 @@ BEGIN_PROVIDER [ double precision, SCF_energy ]
END_PROVIDER
! ---

129
src/scf_utils/rh_scf_simple.irp.f Normal file
View File

@ -0,0 +1,129 @@
subroutine Roothaan_Hall_SCF_Simple
BEGIN_DOC
! Roothaan-Hall algorithm for SCF Hartree-Fock calculation
END_DOC
implicit none
integer :: iteration_SCF, dim_DIIS
double precision :: energy_SCF,energy_SCF_previous,Delta_energy_SCF
double precision :: max_error_DIIS
integer :: i,j
logical, external :: qp_stop
double precision, allocatable :: mo_coef_save(:,:)
PROVIDE ao_md5 mo_occ level_shift
allocate(mo_coef_save(ao_num,mo_num))
dim_DIIS = 0
mo_coef_save = 0.d0
call write_time(6)
print*,'energy of the guess = ',SCF_energy
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
' N ', 'energy ', 'energy diff ', 'DIIS error ', 'Level shift '
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
! Initialize energies and density matrices
energy_SCF_previous = SCF_energy
Delta_energy_SCF = 1.d0
iteration_SCF = 0
max_error_DIIS = 1.d0
do while ( &
( (max_error_DIIS > threshold_DIIS_nonzero) .or. &
(dabs(Delta_energy_SCF) > thresh_SCF) &
) .and. (iteration_SCF < n_it_SCF_max) )
iteration_SCF += 1
if(frozen_orb_scf)then
call initialize_mo_coef_begin_iteration
endif
MO_coef = eigenvectors_Fock_matrix_MO
if(frozen_orb_scf)then
call reorder_core_orb
call initialize_mo_coef_begin_iteration
endif
TOUCH MO_coef
! Calculate error vectors
max_error_DIIS = maxval(Abs(FPS_SPF_Matrix_MO))
! SCF energy
energy_SCF = SCF_energy
Delta_energy_SCF = energy_SCF - energy_SCF_previous
!double precision :: level_shift_save
!level_shift_save = level_shift
!mo_coef_save(1:ao_num,1:mo_num) = mo_coef(1:ao_num,1:mo_num)
!do while (Delta_energy_SCF > 0.d0)
! mo_coef(1:ao_num,1:mo_num) = mo_coef_save
! if (level_shift <= .1d0) then
! level_shift = 1.d0
! else
! level_shift = level_shift * 3.0d0
! endif
! TOUCH mo_coef level_shift
! mo_coef(1:ao_num,1:mo_num) = eigenvectors_Fock_matrix_MO(1:ao_num,1:mo_num)
! if(frozen_orb_scf)then
! call reorder_core_orb
! call initialize_mo_coef_begin_iteration
! endif
! TOUCH mo_coef
! Delta_energy_SCF = SCF_energy - energy_SCF_previous
! energy_SCF = SCF_energy
! if (level_shift-level_shift_save > 40.d0) then
! level_shift = level_shift_save * 4.d0
! SOFT_TOUCH level_shift
! exit
! endif
!enddo
!level_shift = level_shift * 0.5d0
!SOFT_TOUCH level_shift
energy_SCF_previous = energy_SCF
! Print results at the end of each iteration
write(6,'(I4, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, I3)') &
iteration_SCF, energy_SCF, Delta_energy_SCF, max_error_DIIS, level_shift, dim_DIIS
if(Delta_energy_SCF < 0.d0) then
call save_mos()
endif
if(qp_stop()) exit
enddo
if (iteration_SCF < n_it_SCF_max) then
mo_label = 'Canonical'
endif
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
write(6,*)
if(.not.frozen_orb_scf)then
call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1), &
size(Fock_matrix_mo,2),mo_label,1,.true.)
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-10)
call orthonormalize_mos
call save_mos
endif
call write_double(6, energy_SCF, 'SCF energy')
call write_time(6)
end

33
src/scf_utils/roothaan_hall_scf.irp.f
View File

@ -29,11 +29,11 @@ END_DOC
call write_time(6)
print*,'Energy of the guess = ',SCF_energy
print*,'energy of the guess = ',SCF_energy
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
' N ', 'Energy ', 'Energy diff ', 'DIIS error ', 'Level shift '
' N ', 'energy ', 'energy diff ', 'DIIS error ', 'Level shift '
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
'====','================','================','================','================'
@ -66,7 +66,8 @@ END_DOC
dim_DIIS = min(dim_DIIS+1,max_dim_DIIS)
if ( (scf_algorithm == 'DIIS').and.(dabs(Delta_energy_SCF) > 1.d-6) ) then
if( (scf_algorithm == 'DIIS') .and. (dabs(Delta_energy_SCF) > 1.d-6)) then
!if(scf_algorithm == 'DIIS') then
! Store Fock and error matrices at each iteration
index_dim_DIIS = mod(dim_DIIS-1,max_dim_DIIS)+1
@ -85,10 +86,9 @@ END_DOC
iteration_SCF,dim_DIIS &
)
Fock_matrix_AO_alpha = Fock_matrix_AO*0.5d0
Fock_matrix_AO_beta = Fock_matrix_AO*0.5d0
Fock_matrix_AO_alpha = Fock_matrix_AO!*0.5d0
Fock_matrix_AO_beta = Fock_matrix_AO!*0.5d0
TOUCH Fock_matrix_AO_alpha Fock_matrix_AO_beta
endif
MO_coef = eigenvectors_Fock_matrix_MO
@ -99,18 +99,14 @@ END_DOC
TOUCH MO_coef
! Calculate error vectors
max_error_DIIS = maxval(Abs(FPS_SPF_Matrix_MO))
! SCF energy
energy_SCF = SCF_energy
Delta_Energy_SCF = energy_SCF - energy_SCF_previous
if ( (SCF_algorithm == 'DIIS').and.(Delta_Energy_SCF > 0.d0) ) then
Delta_energy_SCF = energy_SCF - energy_SCF_previous
if ( (SCF_algorithm == 'DIIS').and.(Delta_energy_SCF > 0.d0) ) then
Fock_matrix_AO(1:ao_num,1:ao_num) = Fock_matrix_DIIS (1:ao_num,1:ao_num,index_dim_DIIS)
Fock_matrix_AO_alpha = Fock_matrix_AO*0.5d0
Fock_matrix_AO_beta = Fock_matrix_AO*0.5d0
Fock_matrix_AO_alpha = Fock_matrix_AO!*0.5d0
Fock_matrix_AO_beta = Fock_matrix_AO!*0.5d0
TOUCH Fock_matrix_AO_alpha Fock_matrix_AO_beta
endif
@ -131,19 +127,24 @@ END_DOC
call initialize_mo_coef_begin_iteration
endif
TOUCH mo_coef
Delta_Energy_SCF = SCF_energy - energy_SCF_previous
Delta_energy_SCF = SCF_energy - energy_SCF_previous
energy_SCF = SCF_energy
if (level_shift-level_shift_save > 40.d0) then
level_shift = level_shift_save * 4.d0
SOFT_TOUCH level_shift
exit
endif
dim_DIIS=0
enddo
level_shift = level_shift * 0.5d0
SOFT_TOUCH level_shift
energy_SCF_previous = energy_SCF
! Calculate error vectors
max_error_DIIS = maxval(Abs(FPS_SPF_Matrix_MO))
! Print results at the end of each iteration
write(6,'(I4, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, I3)') &
@ -175,7 +176,7 @@ END_DOC
call save_mos
endif
call write_double(6, Energy_SCF, 'SCF energy')
call write_double(6, energy_SCF, 'SCF energy')
call write_time(6)

35
src/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.f
View File

@ -14,21 +14,36 @@ program save_bitcpsileft_for_qmcchem
e_ref = 0.d0
iunit = 13
open(unit=iunit,file=trim(ezfio_filename)//'/simulation/e_ref',action='write')
call ezfio_has_fci_energy_pt2(exists)
if(.not.exists) then
call ezfio_has_fci_energy(exists)
open(unit=iunit, file=trim(ezfio_filename)//'/simulation/e_ref', action='write')
call ezfio_has_fci_energy_pt2(exists)
if(.not.exists) then
call ezfio_has_tc_scf_bitc_energy(exists)
if(exists) then
call ezfio_get_tc_scf_bitc_energy(e_ref)
call ezfio_has_fci_energy(exists)
if(.not.exists) then
call ezfio_has_cisd_energy(exists)
if(.not.exists) then
call ezfio_has_tc_scf_bitc_energy(exists)
if(exists) then
call ezfio_get_tc_scf_bitc_energy(e_ref)
endif
else
call ezfio_get_cisd_energy(e_ref)
endif
else
call ezfio_get_fci_energy(e_ref)
endif
else
call ezfio_get_fci_energy_pt2(e_ref)
endif
endif
write(iunit,*) e_ref
write(iunit,*) e_ref
close(iunit)
end

70
src/tc_bi_ortho/tc_som.irp.f Normal file
View File

@ -0,0 +1,70 @@
! ---
program tc_som
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
implicit none
print *, ' starting ...'
print *, ' do not forget to do tc-scf first'
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
! my_n_pt_r_grid = 10 ! small grid for quick debug
! my_n_pt_a_grid = 26 ! small grid for quick debug
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
PROVIDE mu_erf
print *, ' mu = ', mu_erf
PROVIDE j1b_type
print *, ' j1b_type = ', j1b_type
print *, j1b_pen
read_wf = .true.
touch read_wf
call main()
end
! ---
subroutine main()
implicit none
integer :: i, i_HF, degree
double precision :: hmono_1, htwoe_1, hthree_1, htot_1
double precision :: hmono_2, htwoe_2, hthree_2, htot_2
double precision :: U_SOM
PROVIDE N_int N_det
do i = 1, N_det
call get_excitation_degree(HF_bitmask, psi_det(1,1,i), degree, N_int)
if(degree == 0) then
i_HF = i
exit
endif
enddo
print *, ' HF determinants:', i_HF
print *, ' N_det :', N_det
U_SOM = 0.d0
do i = 1, N_det
if(i == i_HF) cycle
call htilde_mu_mat_bi_ortho(psi_det(1,1,i_HF), psi_det(1,1,i), N_int, hmono_1, htwoe_1, hthree_1, htot_1)
call htilde_mu_mat_bi_ortho(psi_det(1,1,i), psi_det(1,1,i_HF), N_int, hmono_2, htwoe_2, hthree_2, htot_2)
U_SOM += htot_1 * htot_2
enddo
U_SOM = 0.5d0 * U_SOM
print *, ' U_SOM = ', U_SOM
return
end subroutine main
! ---

84
src/tc_bi_ortho/test_tc_fock.irp.f
View File

@ -15,7 +15,8 @@ program test_tc_fock
!call routine_2
! call routine_3()
call test_3e
! call test_3e
call routine_tot
end
! ---
@ -32,7 +33,7 @@ subroutine test_3e
print*,'htot = ',htot
print*,''
print*,''
print*,'TC_one= ',TC_HF_one_electron_energy
print*,'TC_one= ',tc_hf_one_e_energy
print*,'TC_two= ',TC_HF_two_e_energy
print*,'TC_3e = ',diag_three_elem_hf
print*,'TC_tot= ',TC_HF_energy
@ -84,8 +85,8 @@ subroutine routine_3()
print*, i, a
stop
endif
!print*, ' excited det'
!call debug_det(det_i, N_int)
print*, ' excited det'
call debug_det(det_i, N_int)
call htilde_mu_mat_bi_ortho(det_i, ref_bitmask, N_int, hmono, htwoe, hthree, htilde_ij)
if(dabs(hthree).lt.1.d-10)cycle
@ -116,3 +117,78 @@ subroutine routine_3()
end subroutine routine_3
! ---
subroutine routine_tot()
use bitmasks ! you need to include the bitmasks_module.f90 features
implicit none
integer :: i, a, i_ok, s1,other_spin(2)
double precision :: hmono, htwoe, hthree, htilde_ij
double precision :: err_ai, err_tot, ref, new
integer(bit_kind), allocatable :: det_i(:,:)
allocate(det_i(N_int,2))
other_spin(1) = 2
other_spin(2) = 1
err_tot = 0.d0
! do s1 = 1, 2
s1 = 2
det_i = ref_bitmask
call debug_det(det_i, N_int)
print*, ' HF det'
call debug_det(det_i, N_int)
! do i = 1, elec_num_tab(s1)
! do a = elec_num_tab(s1)+1, mo_num ! virtual
do i = 1, elec_beta_num
do a = elec_beta_num+1, elec_alpha_num! virtual
! do i = elec_beta_num+1, elec_alpha_num
! do a = elec_alpha_num+1, mo_num! virtual
print*,i,a
det_i = ref_bitmask
call do_single_excitation(det_i, i, a, s1, i_ok)
if(i_ok == -1) then
print*, 'PB !!'
print*, i, a
stop
endif
call htilde_mu_mat_bi_ortho(det_i, ref_bitmask, N_int, hmono, htwoe, hthree, htilde_ij)
print*,htilde_ij
if(dabs(htilde_ij).lt.1.d-10)cycle
print*, ' excited det'
call debug_det(det_i, N_int)
if(s1 == 1)then
new = Fock_matrix_tc_mo_alpha(a,i)
else
new = Fock_matrix_tc_mo_beta(a,i)
endif
ref = htilde_ij
! if(s1 == 1)then
! new = fock_a_tot_3e_bi_orth(a,i)
! else if(s1 == 2)then
! new = fock_b_tot_3e_bi_orth(a,i)
! endif
err_ai = dabs(dabs(ref) - dabs(new))
if(err_ai .gt. 1d-7) then
print*,'s1 = ',s1
print*, ' warning on', i, a
print*, ref,new,err_ai
endif
print*, ref,new,err_ai
err_tot += err_ai
write(22, *) htilde_ij
enddo
enddo
! enddo
print *, ' err_tot = ', err_tot
deallocate(det_i)
end subroutine routine_3

52
src/tc_keywords/EZFIO.cfg
View File

@ -86,7 +86,7 @@ default: False
type: Threshold
doc: Threshold on the convergence of the Hartree Fock energy.
interface: ezfio,provider,ocaml
default: 1.e-10
default: 1.e-12
[n_it_tcscf_max]
type: Strictly_positive_int
@ -134,5 +134,53 @@ default: False
type: integer
doc: nb of Gaussians used to fit Jastrow fcts
interface: ezfio,provider,ocaml
default: 6
default: 20
[max_dim_diis_tcscf]
type: integer
doc: Maximum size of the DIIS extrapolation procedure
interface: ezfio,provider,ocaml
default: 15
[threshold_diis_tcscf]
type: Threshold
doc: Threshold on the convergence of the DIIS error vector during a TCSCF calculation. If 0. is chosen, the square root of thresh_tcscf will be used.
interface: ezfio,provider,ocaml
default: 0.
[level_shift_tcscf]
type: Positive_float
doc: Energy shift on the virtual MOs to improve TCSCF convergence
interface: ezfio,provider,ocaml
default: 0.
[tcscf_algorithm]
type: character*(32)
doc: Type of TCSCF algorithm used. Possible choices are [Simple | DIIS]
interface: ezfio,provider,ocaml
default: Simple
[im_thresh_tcscf]
type: Threshold
doc: Thresholds on the Imag part of energy
interface: ezfio,provider,ocaml
default: 1.e-7
[test_cycle_tc]
type: logical
doc: If |true|, the integrals of the three-body jastrow are computed with cycles
interface: ezfio,provider,ocaml
default: False
[thresh_biorthog_diag]
type: Threshold
doc: Threshold to determine if diagonal elements of the bi-orthogonal condition L.T x R are close enouph to 1
interface: ezfio,provider,ocaml
default: 1.e-6
[thresh_biorthog_nondiag]
type: Threshold
doc: Threshold to determine if non-diagonal elements of L.T x R are close enouph to 0
interface: ezfio,provider,ocaml
default: 1.e-6

105
src/tc_scf/diago_bi_ort_tcfock.irp.f
View File

@ -1,3 +1,5 @@
! ---
BEGIN_PROVIDER [ double precision, fock_tc_reigvec_mo, (mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, fock_tc_leigvec_mo, (mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, eigval_fock_tc_mo, (mo_num)]
@ -9,32 +11,46 @@
implicit none
integer :: n_real_tc
integer :: i, k, l
integer :: i, j, k, l
double precision :: accu_d, accu_nd, accu_tmp
double precision :: thr_d, thr_nd
double precision :: norm
double precision, allocatable :: eigval_right_tmp(:)
double precision, allocatable :: F_tmp(:,:)
thr_d = 1d-6
thr_nd = 1d-6
allocate( eigval_right_tmp(mo_num) )
allocate( eigval_right_tmp(mo_num), F_tmp(mo_num,mo_num) )
PROVIDE Fock_matrix_tc_mo_tot
call non_hrmt_bieig( mo_num, Fock_matrix_tc_mo_tot, thr_d, thr_nd &
, fock_tc_leigvec_mo, fock_tc_reigvec_mo &
do i = 1, mo_num
do j = 1, mo_num
F_tmp(j,i) = Fock_matrix_tc_mo_tot(j,i)
enddo
enddo
! insert level shift here
do i = elec_beta_num+1, elec_alpha_num
F_tmp(i,i) += 0.5d0 * level_shift_tcscf
enddo
do i = elec_alpha_num+1, mo_num
F_tmp(i,i) += level_shift_tcscf
enddo
call non_hrmt_bieig( mo_num, F_tmp, thresh_biorthog_diag, thresh_biorthog_nondiag &
, fock_tc_leigvec_mo, fock_tc_reigvec_mo &
, n_real_tc, eigval_right_tmp )
!if(max_ov_tc_scf)then
! call non_hrmt_fock_mat( mo_num, Fock_matrix_tc_mo_tot, thr_d, thr_nd &
! , fock_tc_leigvec_mo, fock_tc_reigvec_mo &
! call non_hrmt_fock_mat( mo_num, F_tmp, thresh_biorthog_diag, thresh_biorthog_nondiag &
! , fock_tc_leigvec_mo, fock_tc_reigvec_mo &
! , n_real_tc, eigval_right_tmp )
!else
! call non_hrmt_diag_split_degen_bi_orthog( mo_num, Fock_matrix_tc_mo_tot &
! call non_hrmt_diag_split_degen_bi_orthog( mo_num, F_tmp &
! , fock_tc_leigvec_mo, fock_tc_reigvec_mo &
! , n_real_tc, eigval_right_tmp )
!endif
deallocate(F_tmp)
! if(n_real_tc .ne. mo_num)then
! print*,'n_real_tc ne mo_num ! ',n_real_tc
! stop
@ -42,9 +58,12 @@
eigval_fock_tc_mo = eigval_right_tmp
! print*,'Eigenvalues of Fock_matrix_tc_mo_tot'
! do i = 1, mo_num
! do i = 1, elec_alpha_num
! print*, i, eigval_fock_tc_mo(i)
! enddo
! do i = elec_alpha_num+1, mo_num
! print*, i, eigval_fock_tc_mo(i) - level_shift_tcscf
! enddo
! deallocate( eigval_right_tmp )
! L.T x R
@ -53,6 +72,8 @@
, fock_tc_reigvec_mo, size(fock_tc_reigvec_mo, 1) &
, 0.d0, overlap_fock_tc_eigvec_mo, size(overlap_fock_tc_eigvec_mo, 1) )
! ---
accu_d = 0.d0
accu_nd = 0.d0
do i = 1, mo_num
@ -63,45 +84,80 @@
else
accu_tmp = overlap_fock_tc_eigvec_mo(k,i)
accu_nd += accu_tmp * accu_tmp
if(dabs(overlap_fock_tc_eigvec_mo(k,i)) .gt. thr_nd)then
if(dabs(overlap_fock_tc_eigvec_mo(k,i)) .gt. thresh_biorthog_nondiag)then
print *, 'k,i', k, i, overlap_fock_tc_eigvec_mo(k,i)
endif
endif
enddo
enddo
accu_nd = dsqrt(accu_nd)/accu_d
if(accu_nd .gt. thr_nd) then
accu_nd = dsqrt(accu_nd) / accu_d
if(accu_nd .gt. thresh_biorthog_nondiag) then
print *, ' bi-orthog failed'
print*,'accu_nd MO = ', accu_nd, thr_nd
print*,'overlap_fock_tc_eigvec_mo = '
print *, ' accu_nd MO = ', accu_nd, thresh_biorthog_nondiag
print *, ' overlap_fock_tc_eigvec_mo = '
do i = 1, mo_num
write(*,'(100(F16.10,X))') overlap_fock_tc_eigvec_mo(i,:)
enddo
stop
stop
endif
if( dabs(accu_d - dble(mo_num))/dble(mo_num) .gt. thr_d ) then
print *, 'mo_num = ', mo_num
print *, 'accu_d MO = ', accu_d, thr_d
print *, 'normalizing vectors ...'
! ---
if(dabs(accu_d - dble(mo_num))/dble(mo_num) .gt. thresh_biorthog_diag) then
print *, ' mo_num = ', mo_num
print *, ' accu_d MO = ', accu_d, thresh_biorthog_diag
print *, ' normalizing vectors ...'
do i = 1, mo_num
norm = dsqrt(dabs(overlap_fock_tc_eigvec_mo(i,i)))
if(norm .gt. thr_d) then
if(norm .gt. thresh_biorthog_diag) then
do k = 1, mo_num
fock_tc_reigvec_mo(k,i) *= 1.d0/norm
fock_tc_leigvec_mo(k,i) *= 1.d0/norm
enddo
endif
enddo
call dgemm( "T", "N", mo_num, mo_num, mo_num, 1.d0 &
, fock_tc_leigvec_mo, size(fock_tc_leigvec_mo, 1) &
, fock_tc_reigvec_mo, size(fock_tc_reigvec_mo, 1) &
, 0.d0, overlap_fock_tc_eigvec_mo, size(overlap_fock_tc_eigvec_mo, 1) )
accu_d = 0.d0
accu_nd = 0.d0
do i = 1, mo_num
do k = 1, mo_num
if(i==k) then
accu_tmp = overlap_fock_tc_eigvec_mo(k,i)
accu_d += dabs(accu_tmp)
else
accu_tmp = overlap_fock_tc_eigvec_mo(k,i)
accu_nd += accu_tmp * accu_tmp
if(dabs(overlap_fock_tc_eigvec_mo(k,i)) .gt. thresh_biorthog_nondiag)then
print *, 'k,i', k, i, overlap_fock_tc_eigvec_mo(k,i)
endif
endif
enddo
enddo
accu_nd = dsqrt(accu_nd) / accu_d
if(accu_nd .gt. thresh_biorthog_diag) then
print *, ' bi-orthog failed'
print *, ' accu_nd MO = ', accu_nd, thresh_biorthog_nondiag
print *, ' overlap_fock_tc_eigvec_mo = '
do i = 1, mo_num
write(*,'(100(F16.10,X))') overlap_fock_tc_eigvec_mo(i,:)
enddo
stop
endif
endif
! ---
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, fock_tc_reigvec_ao, (ao_num, mo_num)]
&BEGIN_PROVIDER [ double precision, fock_tc_leigvec_ao, (ao_num, mo_num)]
&BEGIN_PROVIDER [ double precision, overlap_fock_tc_eigvec_ao, (mo_num, mo_num) ]
@ -117,6 +173,7 @@ END_PROVIDER
double precision :: accu, accu_d
double precision, allocatable :: tmp(:,:)
PROVIDE mo_l_coef mo_r_coef
! ! MO_R x R
call dgemm( 'N', 'N', ao_num, mo_num, mo_num, 1.d0 &

186
src/tc_scf/diis_tcscf.irp.f Normal file
View File

@ -0,0 +1,186 @@
! ---
BEGIN_PROVIDER [ double precision, threshold_DIIS_nonzero_TCSCF ]
implicit none
if(threshold_DIIS_TCSCF == 0.d0) then
threshold_DIIS_nonzero_TCSCF = dsqrt(thresh_tcscf)
else
threshold_DIIS_nonzero_TCSCF = threshold_DIIS_TCSCF
endif
ASSERT(threshold_DIIS_nonzero_TCSCF >= 0.d0)
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, Q_alpha, (ao_num, ao_num) ]
BEGIN_DOC
!
! Q_alpha = mo_r_coef x eta_occ_alpha x mo_l_coef.T
!
! [Q_alpha]_ij = \sum_{k=1}^{elec_alpha_num} [mo_r_coef]_ik [mo_l_coef]_jk
!
END_DOC
implicit none
Q_alpha = 0.d0
call dgemm( 'N', 'T', ao_num, ao_num, elec_alpha_num, 1.d0 &
, mo_r_coef, size(mo_r_coef, 1), mo_l_coef, size(mo_l_coef, 1) &
, 0.d0, Q_alpha, size(Q_alpha, 1) )
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Q_beta, (ao_num, ao_num) ]
BEGIN_DOC
!
! Q_beta = mo_r_coef x eta_occ_beta x mo_l_coef.T
!
! [Q_beta]_ij = \sum_{k=1}^{elec_beta_num} [mo_r_coef]_ik [mo_l_coef]_jk
!
END_DOC
implicit none
Q_beta = 0.d0
call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0 &
, mo_r_coef, size(mo_r_coef, 1), mo_l_coef, size(mo_l_coef, 1) &
, 0.d0, Q_beta, size(Q_beta, 1) )
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Q_matrix, (ao_num, ao_num) ]
BEGIN_DOC
!
! Q_matrix = 2 mo_r_coef x eta_occ x mo_l_coef.T
!
! with:
! | 1 if i = j = 1, ..., nb of occ orbitals
! [eta_occ]_ij = |
! | 0 otherwise
!
! the diis error is defines as:
! e = F_ao x Q x ao_overlap - ao_overlap x Q x F_ao
! with:
! mo_l_coef.T x ao_overlap x mo_r_coef = I
! F_mo = mo_l_coef.T x F_ao x mo_r_coef
! F_ao = (ao_overlap x mo_r_coef) x F_mo x (ao_overlap x mo_l_coef).T
!
! ==> e = 2 ao_overlap x mo_r_coef x [ F_mo x eta_occ - eta_occ x F_mo ] x (ao_overlap x mo_l_coef).T
!
! at convergence:
! F_mo x eta_occ - eta_occ x F_mo = 0
! ==> [F_mo]_ij ([eta_occ]_ii - [eta_occ]_jj) = 0
! ==> [F_mo]_ia = [F_mo]_ai = 0 where: i = occ and a = vir
! ==> Brillouin conditions
!
END_DOC
implicit none
if(elec_alpha_num == elec_beta_num) then
Q_matrix = Q_alpha + Q_alpha
else
Q_matrix = Q_alpha + Q_beta
endif
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, FQS_SQF_ao, (ao_num, ao_num)]
implicit none
double precision, allocatable :: tmp(:,:)
allocate(tmp(ao_num,ao_num))
! F x Q
call dgemm( 'N', 'N', ao_num, ao_num, ao_num, 1.d0 &
, Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1), Q_matrix, size(Q_matrix, 1) &
, 0.d0, tmp, size(tmp, 1) )
! F x Q x S
call dgemm( 'N', 'N', ao_num, ao_num, ao_num, 1.d0 &
, tmp, size(tmp, 1), ao_overlap, size(ao_overlap, 1) &
, 0.d0, FQS_SQF_ao, size(FQS_SQF_ao, 1) )
! S x Q
tmp = 0.d0
call dgemm( 'N', 'N', ao_num, ao_num, ao_num, 1.d0 &
, ao_overlap, size(ao_overlap, 1), Q_matrix, size(Q_matrix, 1) &
, 0.d0, tmp, size(tmp, 1) )
! F x Q x S - S x Q x F
call dgemm( 'N', 'N', ao_num, ao_num, ao_num, -1.d0 &
, tmp, size(tmp, 1), Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1) &
, 1.d0, FQS_SQF_ao, size(FQS_SQF_ao, 1) )
deallocate(tmp)
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, FQS_SQF_mo, (mo_num, mo_num)]
implicit none
call ao_to_mo_bi_ortho( FQS_SQF_ao, size(FQS_SQF_ao, 1) &
, FQS_SQF_mo, size(FQS_SQF_mo, 1) )
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
! ---
~

405
src/tc_scf/fock_3e_bi_ortho_uhf.irp.f Normal file
View File

@ -0,0 +1,405 @@
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (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
PROVIDE mo_l_coef mo_r_coef
!print *, ' PROVIDING fock_3e_uhf_mo_cs ...'
call wall_time(ti)
fock_3e_uhf_mo_cs = 0.d0
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)
fock_3e_uhf_mo_cs(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
call wall_time(tf)
!print *, ' total Wall time for fock_3e_uhf_mo_cs =', tf - ti
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a, (mo_num, mo_num)]
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
PROVIDE mo_l_coef mo_r_coef
!print *, ' PROVIDING fock_3e_uhf_mo_a ...'
call wall_time(ti)
o = elec_beta_num + 1
fock_3e_uhf_mo_a = fock_3e_uhf_mo_cs
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)
fock_3e_uhf_mo_a(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)
fock_3e_uhf_mo_a(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)
fock_3e_uhf_mo_a(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
call wall_time(tf)
!print *, ' total Wall time for fock_3e_uhf_mo_a =', tf - ti
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b, (mo_num, mo_num)]
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
PROVIDE mo_l_coef mo_r_coef
!print *, ' PROVIDING fock_3e_uhf_mo_b ...'
call wall_time(ti)
o = elec_beta_num + 1
fock_3e_uhf_mo_b = fock_3e_uhf_mo_cs
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)
fock_3e_uhf_mo_b(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)
fock_3e_uhf_mo_b(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)
fock_3e_uhf_mo_b(b,a) -= 0.5d0 * ( I_bij_aij &
- I_bij_aji )
enddo
enddo
! ---
enddo
enddo
call wall_time(tf)
!print *, ' total Wall time for fock_3e_uhf_mo_b =', 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
! ---

295
src/tc_scf/fock_tc.irp.f
View File

@ -1,63 +1,147 @@
! ---
BEGIN_PROVIDER [ double precision, two_e_tc_non_hermit_integral_alpha, (ao_num, ao_num)]
&BEGIN_PROVIDER [ double precision, two_e_tc_non_hermit_integral_beta , (ao_num, ao_num)]
BEGIN_DOC
! two_e_tc_non_hermit_integral_alpha(k,i) = <k| F^tc_alpha |i>
!
! where F^tc is the two-body part of the TC Fock matrix and k,i are AO basis functions
END_DOC
BEGIN_PROVIDER [ double precision, two_e_tc_non_hermit_integral_seq_alpha, (ao_num, ao_num)]
&BEGIN_PROVIDER [ double precision, two_e_tc_non_hermit_integral_seq_beta , (ao_num, ao_num)]
BEGIN_DOC
!
! two_e_tc_non_hermit_integral_seq_alpha(k,i) = <k| F^tc_alpha |i>
!
! where F^tc is the two-body part of the TC Fock matrix and k,i are AO basis functions
!
END_DOC
implicit none
integer :: i, j, k, l
double precision :: density, density_a, density_b
double precision :: t0, t1
two_e_tc_non_hermit_integral_alpha = 0.d0
two_e_tc_non_hermit_integral_beta = 0.d0
!print*, ' providing two_e_tc_non_hermit_integral_seq ...'
!call wall_time(t0)
two_e_tc_non_hermit_integral_seq_alpha = 0.d0
two_e_tc_non_hermit_integral_seq_beta = 0.d0
!! TODO :: parallelization properly done
do i = 1, ao_num
do k = 1, ao_num
!!$OMP PARALLEL &
!!$OMP DEFAULT (NONE) &
!!$OMP PRIVATE (j,l,density_a,density_b,density) &
!!$OMP SHARED (i,k,ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,ao_non_hermit_term_chemist) &
!!$OMP SHARED (two_e_tc_non_hermit_integral_alpha,two_e_tc_non_hermit_integral_beta)
!!$OMP DO SCHEDULE (dynamic)
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
density = density_a + density_b
!! rho(l,j) * < k l| T | i j>
!two_e_tc_non_hermit_integral_seq_alpha(k,i) += density * ao_two_e_tc_tot(l,j,k,i)
!! rho(l,j) * < k l| T | i j>
!two_e_tc_non_hermit_integral_seq_beta (k,i) += density * ao_two_e_tc_tot(l,j,k,i)
!! rho_a(l,j) * < l k| T | i j>
!two_e_tc_non_hermit_integral_seq_alpha(k,i) -= density_a * ao_two_e_tc_tot(k,j,l,i)
!! rho_b(l,j) * < l k| T | i j>
!two_e_tc_non_hermit_integral_seq_beta (k,i) -= density_b * ao_two_e_tc_tot(k,j,l,i)
! rho(l,j) * < k l| T | i j>
two_e_tc_non_hermit_integral_alpha(k,i) += density * ao_two_e_tc_tot(l,j,k,i)
two_e_tc_non_hermit_integral_seq_alpha(k,i) += density * ao_two_e_tc_tot(k,i,l,j)
! rho(l,j) * < k l| T | i j>
two_e_tc_non_hermit_integral_beta (k,i) += density * ao_two_e_tc_tot(l,j,k,i)
! rho_a(l,j) * < l k| T | i j>
two_e_tc_non_hermit_integral_alpha(k,i) -= density_a * ao_two_e_tc_tot(k,j,l,i)
! rho_b(l,j) * < l k| T | i j>
two_e_tc_non_hermit_integral_beta (k,i) -= density_b * ao_two_e_tc_tot(k,j,l,i)
two_e_tc_non_hermit_integral_seq_beta (k,i) += density * ao_two_e_tc_tot(k,i,l,j)
! rho_a(l,j) * < k l| T | j i>
two_e_tc_non_hermit_integral_seq_alpha(k,i) -= density_a * ao_two_e_tc_tot(k,j,l,i)
! rho_b(l,j) * < k l| T | j i>
two_e_tc_non_hermit_integral_seq_beta (k,i) -= density_b * ao_two_e_tc_tot(k,j,l,i)
enddo
enddo
!!$OMP END DO
!!$OMP END PARALLEL
enddo
enddo
!call wall_time(t1)
!print*, ' wall time for two_e_tc_non_hermit_integral_seq after = ', t1 - t0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, two_e_tc_non_hermit_integral_alpha, (ao_num, ao_num)]
&BEGIN_PROVIDER [ double precision, two_e_tc_non_hermit_integral_beta , (ao_num, ao_num)]
BEGIN_DOC
!
! two_e_tc_non_hermit_integral_alpha(k,i) = <k| F^tc_alpha |i>
!
! where F^tc is the two-body part of the TC Fock matrix and k,i are AO basis functions
!
END_DOC
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(:,:)
!print*, ' providing two_e_tc_non_hermit_integral ...'
!call wall_time(t0)
two_e_tc_non_hermit_integral_alpha = 0.d0
two_e_tc_non_hermit_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_tc_non_hermit_integral_alpha, two_e_tc_non_hermit_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
!$OMP CRITICAL
do i = 1, ao_num
do j = 1, ao_num
two_e_tc_non_hermit_integral_alpha(j,i) += tmp_a(j,i)
two_e_tc_non_hermit_integral_beta (j,i) += tmp_b(j,i)
enddo
enddo
!$OMP END CRITICAL
deallocate(tmp_a, tmp_b)
!$OMP END PARALLEL
!call wall_time(t1)
!print*, ' wall time for two_e_tc_non_hermit_integral after = ', t1 - t0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_tc_ao_alpha, (ao_num, ao_num)]
implicit none
BEGIN_DOC
! Total alpha TC Fock matrix : h_c + Two-e^TC terms on the AO basis
! Total alpha TC Fock matrix : h_c + Two-e^TC terms on the AO basis
END_DOC
Fock_matrix_tc_ao_alpha = ao_one_e_integrals_tc_tot &
+ two_e_tc_non_hermit_integral_alpha
implicit none
Fock_matrix_tc_ao_alpha = ao_one_e_integrals_tc_tot + two_e_tc_non_hermit_integral_alpha
END_PROVIDER
@ -66,102 +150,149 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_tc_ao_beta, (ao_num, ao_num)]
BEGIN_DOC
! Total beta TC Fock matrix : h_c + Two-e^TC terms on the AO basis
! Total beta TC Fock matrix : h_c + Two-e^TC terms on the AO basis
END_DOC
implicit none
Fock_matrix_tc_ao_beta = ao_one_e_integrals_tc_tot &
+ two_e_tc_non_hermit_integral_beta
Fock_matrix_tc_ao_beta = ao_one_e_integrals_tc_tot + two_e_tc_non_hermit_integral_beta
END_PROVIDER
! ---
!BEGIN_PROVIDER [ double precision, Fock_matrix_tc_ao_tot, (ao_num, ao_num) ]
! implicit none
! BEGIN_DOC
! ! Total alpha+beta TC Fock matrix : h_c + Two-e^TC terms on the AO basis
! END_DOC
! Fock_matrix_tc_ao_tot = 0.5d0 * (Fock_matrix_tc_ao_alpha + Fock_matrix_tc_ao_beta)
!END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_alpha, (mo_num, mo_num) ]
implicit none
BEGIN_DOC
! Total alpha TC Fock matrix : h_c + Two-e^TC terms on the MO basis
! Total alpha TC Fock matrix : h_c + Two-e^TC terms on the MO basis
END_DOC
if(bi_ortho)then
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_alpha, size(Fock_matrix_tc_ao_alpha, 1) &
, Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1) )
if(three_body_h_tc)then
Fock_matrix_tc_mo_alpha += fock_a_tot_3e_bi_orth
endif
implicit none
double precision, allocatable :: tmp(:,:)
if(bi_ortho) then
!allocate(tmp(ao_num,ao_num))
!tmp = Fock_matrix_tc_ao_alpha
!if(three_body_h_tc) then
! tmp += fock_3e_uhf_ao_a
!endif
!call ao_to_mo_bi_ortho(tmp, size(tmp, 1), Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1))
!deallocate(tmp)
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_alpha, size(Fock_matrix_tc_ao_alpha, 1) &
, Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1) )
if(three_body_h_tc) then
!Fock_matrix_tc_mo_alpha += fock_a_tot_3e_bi_orth
Fock_matrix_tc_mo_alpha += fock_3e_uhf_mo_a
endif
else
call ao_to_mo( Fock_matrix_tc_ao_alpha, size(Fock_matrix_tc_ao_alpha, 1) &
call ao_to_mo( Fock_matrix_tc_ao_alpha, size(Fock_matrix_tc_ao_alpha, 1) &
, Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1) )
endif
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_beta, (mo_num,mo_num) ]
implicit none
BEGIN_DOC
! Total beta TC Fock matrix : h_c + Two-e^TC terms on the MO basis
! Total beta TC Fock matrix : h_c + Two-e^TC terms on the MO basis
END_DOC
if(bi_ortho)then
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) &
, Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1) )
if(three_body_h_tc)then
Fock_matrix_tc_mo_beta += fock_b_tot_3e_bi_orth
endif
implicit none
double precision, allocatable :: tmp(:,:)
if(bi_ortho) then
!allocate(tmp(ao_num,ao_num))
!tmp = Fock_matrix_tc_ao_beta
!if(three_body_h_tc) then
! tmp += fock_3e_uhf_ao_b
!endif
!call ao_to_mo_bi_ortho(tmp, size(tmp, 1), Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1))
!deallocate(tmp)
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) &
, Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1) )
if(three_body_h_tc) then
!Fock_matrix_tc_mo_beta += fock_b_tot_3e_bi_orth
Fock_matrix_tc_mo_beta += fock_3e_uhf_mo_b
endif
else
call ao_to_mo( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) &
call ao_to_mo( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) &
, Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1) )
endif
END_PROVIDER
! ---
!BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_tot, (mo_num, mo_num)]
! implicit none
! BEGIN_DOC
! ! Total alpha+beta TC Fock matrix : h_c + Two-e^TC terms on the MO basis
! END_DOC
! Fock_matrix_tc_mo_tot = 0.5d0 * (Fock_matrix_tc_mo_alpha + Fock_matrix_tc_mo_beta)
! if(three_body_h_tc) then
! Fock_matrix_tc_mo_tot += fock_3_mat
! endif
! !call restore_symmetry(mo_num, mo_num, Fock_matrix_tc_mo_tot, mo_num, 1.d-10)
!END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, grad_non_hermit_left]
&BEGIN_PROVIDER [ double precision, grad_non_hermit_right]
&BEGIN_PROVIDER [ double precision, grad_non_hermit]
implicit none
implicit none
integer :: i, k
grad_non_hermit_left = 0.d0
grad_non_hermit_left = 0.d0
grad_non_hermit_right = 0.d0
do i = 1, elec_beta_num ! doc --> SOMO
do k = elec_beta_num+1, elec_alpha_num
grad_non_hermit_left+= dabs(Fock_matrix_tc_mo_tot(k,i))
grad_non_hermit_right+= dabs(Fock_matrix_tc_mo_tot(i,k))
grad_non_hermit_left = max(grad_non_hermit_left , dabs(Fock_matrix_tc_mo_tot(k,i)))
grad_non_hermit_right = max(grad_non_hermit_right, dabs(Fock_matrix_tc_mo_tot(i,k)))
!grad_non_hermit_left += dabs(Fock_matrix_tc_mo_tot(k,i))
!grad_non_hermit_right += dabs(Fock_matrix_tc_mo_tot(i,k))
!grad_non_hermit_left += Fock_matrix_tc_mo_tot(k,i) * Fock_matrix_tc_mo_tot(k,i)
!grad_non_hermit_right += Fock_matrix_tc_mo_tot(i,k) * Fock_matrix_tc_mo_tot(i,k)
enddo
enddo
do i = 1, elec_beta_num ! doc --> virt
do k = elec_alpha_num+1, mo_num
grad_non_hermit_left+= dabs(Fock_matrix_tc_mo_tot(k,i))
grad_non_hermit_right+= dabs(Fock_matrix_tc_mo_tot(i,k))
grad_non_hermit_left = max(grad_non_hermit_left , dabs(Fock_matrix_tc_mo_tot(k,i)))
grad_non_hermit_right = max(grad_non_hermit_right, dabs(Fock_matrix_tc_mo_tot(i,k)))
!grad_non_hermit_left += dabs(Fock_matrix_tc_mo_tot(k,i))
!grad_non_hermit_right += dabs(Fock_matrix_tc_mo_tot(i,k))
grad_non_hermit_left += Fock_matrix_tc_mo_tot(k,i) * Fock_matrix_tc_mo_tot(k,i)
grad_non_hermit_right += Fock_matrix_tc_mo_tot(i,k) * Fock_matrix_tc_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_non_hermit_left+= dabs(Fock_matrix_tc_mo_tot(k,i))
grad_non_hermit_right+= dabs(Fock_matrix_tc_mo_tot(i,k))
grad_non_hermit_left = max(grad_non_hermit_left , dabs(Fock_matrix_tc_mo_tot(k,i)))
grad_non_hermit_right = max(grad_non_hermit_right, dabs(Fock_matrix_tc_mo_tot(i,k)))
!grad_non_hermit_left += dabs(Fock_matrix_tc_mo_tot(k,i))
!grad_non_hermit_right += dabs(Fock_matrix_tc_mo_tot(i,k))
grad_non_hermit_left += Fock_matrix_tc_mo_tot(k,i) * Fock_matrix_tc_mo_tot(k,i)
grad_non_hermit_right += Fock_matrix_tc_mo_tot(i,k) * Fock_matrix_tc_mo_tot(i,k)
enddo
enddo
grad_non_hermit = grad_non_hermit_left + grad_non_hermit_right
!grad_non_hermit = dsqrt(grad_non_hermit_left) + dsqrt(grad_non_hermit_right)
grad_non_hermit = grad_non_hermit_left + grad_non_hermit_right
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_tc_ao_tot, (ao_num, ao_num) ]
implicit none
call mo_to_ao_bi_ortho( Fock_matrix_tc_mo_tot, size(Fock_matrix_tc_mo_tot, 1) &
, Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1) )
END_PROVIDER
! ---

23
src/tc_scf/fock_tc_mo_tot.irp.f
View File

@ -73,6 +73,29 @@
+ (Fock_matrix_tc_mo_beta(i,j) - Fock_matrix_tc_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_tc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
Fock_matrix_tc_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_tc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
Fock_matrix_tc_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_tc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
Fock_matrix_tc_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

106
src/tc_scf/fock_three.irp.f
View File

@ -70,52 +70,76 @@ subroutine give_fock_ia_three_e_total(i,a,contrib)
end
! ---
BEGIN_PROVIDER [double precision, diag_three_elem_hf]
implicit none
integer :: i,j,k,ipoint,mm
double precision :: contrib,weight,four_third,one_third,two_third,exchange_int_231
print*,'providing diag_three_elem_hf'
if(.not.three_body_h_tc)then
diag_three_elem_hf = 0.d0
else
if(.not.bi_ortho)then
one_third = 1.d0/3.d0
two_third = 2.d0/3.d0
four_third = 4.d0/3.d0
diag_three_elem_hf = 0.d0
do i = 1, elec_beta_num
do j = 1, elec_beta_num
do k = 1, elec_beta_num
call give_integrals_3_body(k,j,i,j,i,k,exchange_int_231)
diag_three_elem_hf += two_third * exchange_int_231
enddo
enddo
enddo
do mm = 1, 3
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
contrib = 3.d0 * fock_3_w_kk_sum(ipoint,mm) * fock_3_rho_beta(ipoint) * fock_3_w_kk_sum(ipoint,mm) &
-2.d0 * fock_3_w_kl_mo_k_mo_l(ipoint,mm) * fock_3_w_kk_sum(ipoint,mm) &
-1.d0 * fock_3_rho_beta(ipoint) * fock_3_w_kl_w_kl(ipoint,mm)
contrib *= four_third
contrib += -two_third * fock_3_rho_beta(ipoint) * fock_3_w_kl_w_kl(ipoint,mm) &
- four_third * fock_3_w_kk_sum(ipoint,mm) * fock_3_w_kl_mo_k_mo_l(ipoint,mm)
diag_three_elem_hf += weight * contrib
enddo
enddo
diag_three_elem_hf = - diag_three_elem_hf
implicit none
integer :: i, j, k, ipoint, mm
double precision :: contrib, weight, four_third, one_third, two_third, exchange_int_231
double precision :: integral_aaa, hthree, integral_aab, integral_abb, integral_bbb
PROVIDE mo_l_coef mo_r_coef
!print *, ' providing diag_three_elem_hf'
if(.not. three_body_h_tc) then
diag_three_elem_hf = 0.d0
else
double precision :: integral_aaa,hthree, integral_aab,integral_abb,integral_bbb
provide mo_l_coef mo_r_coef
call give_aaa_contrib(integral_aaa)
call give_aab_contrib(integral_aab)
call give_abb_contrib(integral_abb)
call give_bbb_contrib(integral_bbb)
diag_three_elem_hf = integral_aaa + integral_aab + integral_abb + integral_bbb
if(.not. bi_ortho) then
! ---
one_third = 1.d0/3.d0
two_third = 2.d0/3.d0
four_third = 4.d0/3.d0
diag_three_elem_hf = 0.d0
do i = 1, elec_beta_num
do j = 1, elec_beta_num
do k = 1, elec_beta_num
call give_integrals_3_body(k, j, i, j, i, k,exchange_int_231)
diag_three_elem_hf += two_third * exchange_int_231
enddo
enddo
enddo
do mm = 1, 3
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
contrib = 3.d0 * fock_3_w_kk_sum(ipoint,mm) * fock_3_rho_beta(ipoint) * fock_3_w_kk_sum(ipoint,mm) &
- 2.d0 * fock_3_w_kl_mo_k_mo_l(ipoint,mm) * fock_3_w_kk_sum(ipoint,mm) &
- 1.d0 * fock_3_rho_beta(ipoint) * fock_3_w_kl_w_kl(ipoint,mm)
contrib *= four_third
contrib += -two_third * fock_3_rho_beta(ipoint) * fock_3_w_kl_w_kl(ipoint,mm) &
-four_third * fock_3_w_kk_sum(ipoint,mm) * fock_3_w_kl_mo_k_mo_l(ipoint,mm)
diag_three_elem_hf += weight * contrib
enddo
enddo
diag_three_elem_hf = - diag_three_elem_hf
! ---
else
provide mo_l_coef mo_r_coef
call give_aaa_contrib(integral_aaa)
call give_aab_contrib(integral_aab)
call give_abb_contrib(integral_abb)
call give_bbb_contrib(integral_bbb)
diag_three_elem_hf = integral_aaa + integral_aab + integral_abb + integral_bbb
! print*,'integral_aaa + integral_aab + integral_abb + integral_bbb'
! print*,integral_aaa , integral_aab , integral_abb , integral_bbb
endif
endif
endif
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, fock_3_mat_a_op_sh, (mo_num, mo_num)]
implicit none

400
src/tc_scf/fock_three_bi_ortho_new_new.irp.f
View File

@ -1,202 +1,286 @@
! ---
BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: contrib_sss, contrib_sos, contrib_soo,contrib
fock_a_tot_3e_bi_orth = 0.d0
do i = 1, mo_num
do a = 1, mo_num
fock_a_tot_3e_bi_orth(a,i) += fock_cs_3e_bi_orth(a,i)
fock_a_tot_3e_bi_orth(a,i) += fock_a_tmp1_bi_ortho(a,i)
fock_a_tot_3e_bi_orth(a,i) += fock_a_tmp2_bi_ortho(a,i)
implicit none
integer :: i, a
PROVIDE mo_l_coef mo_r_coef
fock_a_tot_3e_bi_orth = 0.d0
do i = 1, mo_num
do a = 1, mo_num
fock_a_tot_3e_bi_orth(a,i) += fock_cs_3e_bi_orth (a,i)
fock_a_tot_3e_bi_orth(a,i) += fock_a_tmp1_bi_ortho(a,i)
fock_a_tot_3e_bi_orth(a,i) += fock_a_tmp2_bi_ortho(a,i)
enddo
enddo
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_b_tot_3e_bi_orth, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: contrib_sss, contrib_sos, contrib_soo,contrib
fock_b_tot_3e_bi_orth = 0.d0
do i = 1, mo_num
do a = 1, mo_num
fock_b_tot_3e_bi_orth(a,i) += fock_cs_3e_bi_orth(a,i)
fock_b_tot_3e_bi_orth(a,i) += fock_b_tmp2_bi_ortho(a,i)
fock_b_tot_3e_bi_orth(a,i) += fock_b_tmp1_bi_ortho(a,i)
implicit none
integer :: i, a
PROVIDE mo_l_coef mo_r_coef
fock_b_tot_3e_bi_orth = 0.d0
do i = 1, mo_num
do a = 1, mo_num
fock_b_tot_3e_bi_orth(a,i) += fock_cs_3e_bi_orth (a,i)
fock_b_tot_3e_bi_orth(a,i) += fock_b_tmp2_bi_ortho(a,i)
fock_b_tot_3e_bi_orth(a,i) += fock_b_tmp1_bi_ortho(a,i)
enddo
enddo
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_cs_3e_bi_orth, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: contrib_sss, contrib_sos, contrib_soo, contrib
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
double precision :: new
fock_cs_3e_bi_orth = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_beta_num
do k = 1, elec_beta_num
! call contrib_3e_sss(a,i,j,k,contrib_sss)
! call contrib_3e_soo(a,i,j,k,contrib_soo)
! call contrib_3e_sos(a,i,j,k,contrib_sos)
! contrib = 0.5d0 * (contrib_sss + contrib_soo) + contrib_sos
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
! negative terms :: exchange contrib
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
new = 2.d0 * direct_int + 0.5d0 * (c_3_int + c_minus_3_int - exch_12_int) &
-1.5d0 * exch_13_int - exch_23_int
fock_cs_3e_bi_orth(a,i) += new
implicit none
integer :: i, a, j, k
double precision :: contrib_sss, contrib_sos, contrib_soo, contrib
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
double precision :: new
PROVIDE mo_l_coef mo_r_coef
fock_cs_3e_bi_orth = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_beta_num
do k = 1, elec_beta_num
!!call contrib_3e_sss(a,i,j,k,contrib_sss)
!!call contrib_3e_soo(a,i,j,k,contrib_soo)
!!call contrib_3e_sos(a,i,j,k,contrib_sos)
!!contrib = 0.5d0 * (contrib_sss + contrib_soo) + contrib_sos
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
! negative terms :: exchange contrib
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
new = 2.d0 * direct_int + 0.5d0 * (c_3_int + c_minus_3_int - exch_12_int) -1.5d0 * exch_13_int - exch_23_int
fock_cs_3e_bi_orth(a,i) += new
enddo
enddo
enddo
enddo
enddo
enddo
fock_cs_3e_bi_orth = - fock_cs_3e_bi_orth
fock_cs_3e_bi_orth = - fock_cs_3e_bi_orth
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_a_tmp1_bi_ortho, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: contrib_sss, contrib_sos, contrib_soo, contrib
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
double precision :: new
fock_a_tmp1_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = elec_beta_num + 1, elec_alpha_num
do k = 1, elec_beta_num
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
fock_a_tmp1_bi_ortho(a,i) += 1.5d0 * (direct_int - exch_13_int) &
+ 0.5d0 * (c_3_int + c_minus_3_int - exch_23_int - exch_12_int)
enddo
enddo
implicit none
integer :: i, a, j, k
double precision :: contrib_sss, contrib_sos, contrib_soo, contrib
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
double precision :: new
PROVIDE mo_l_coef mo_r_coef
fock_a_tmp1_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = elec_beta_num + 1, elec_alpha_num
do k = 1, elec_beta_num
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
fock_a_tmp1_bi_ortho(a,i) += 1.5d0 * (direct_int - exch_13_int) + 0.5d0 * (c_3_int + c_minus_3_int - exch_23_int - exch_12_int)
enddo
enddo
enddo
enddo
enddo
fock_a_tmp1_bi_ortho = - fock_a_tmp1_bi_ortho
fock_a_tmp1_bi_ortho = - fock_a_tmp1_bi_ortho
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_a_tmp2_bi_ortho, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: contrib_sss
fock_a_tmp2_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_alpha_num
do k = elec_beta_num+1, elec_alpha_num
call contrib_3e_sss(a,i,j,k,contrib_sss)
fock_a_tmp2_bi_ortho(a,i) += 0.5d0 * contrib_sss
implicit none
integer :: i, a, j, k
double precision :: contrib_sss
PROVIDE mo_l_coef mo_r_coef
fock_a_tmp2_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_alpha_num
do k = elec_beta_num+1, elec_alpha_num
call contrib_3e_sss(a, i, j, k, contrib_sss)
fock_a_tmp2_bi_ortho(a,i) += 0.5d0 * contrib_sss
enddo
enddo
enddo
enddo
enddo
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_b_tmp1_bi_ortho, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int
double precision :: new
fock_b_tmp1_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_beta_num
do k = elec_beta_num+1, elec_alpha_num
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
fock_b_tmp1_bi_ortho(a,i) += 1.5d0 * direct_int - 0.5d0 * exch_23_int - exch_13_int
enddo
enddo
implicit none
integer :: i, a, j, k
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int
double precision :: new
PROVIDE mo_l_coef mo_r_coef
fock_b_tmp1_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_beta_num
do k = elec_beta_num+1, elec_alpha_num
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
fock_b_tmp1_bi_ortho(a,i) += 1.5d0 * direct_int - 0.5d0 * exch_23_int - exch_13_int
enddo
enddo
enddo
enddo
enddo
fock_b_tmp1_bi_ortho = - fock_b_tmp1_bi_ortho
fock_b_tmp1_bi_ortho = - fock_b_tmp1_bi_ortho
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_b_tmp2_bi_ortho, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: contrib_soo
fock_b_tmp2_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = elec_beta_num + 1, elec_alpha_num
do k = 1, elec_alpha_num
call contrib_3e_soo(a,i,j,k,contrib_soo)
fock_b_tmp2_bi_ortho(a,i) += 0.5d0 * contrib_soo
implicit none
integer :: i, a, j, k
double precision :: contrib_soo
PROVIDE mo_l_coef mo_r_coef
fock_b_tmp2_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = elec_beta_num + 1, elec_alpha_num
do k = 1, elec_alpha_num
call contrib_3e_soo(a, i, j, k, contrib_soo)
fock_b_tmp2_bi_ortho(a,i) += 0.5d0 * contrib_soo
enddo
enddo
enddo
enddo
enddo
enddo
END_PROVIDER
subroutine contrib_3e_sss(a,i,j,k,integral)
implicit none
integer, intent(in) :: a,i,j,k
BEGIN_DOC
! returns the pure same spin contribution to F(a,i) from two orbitals j,k
END_DOC
double precision, intent(out) :: integral
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
integral = direct_int + c_3_int + c_minus_3_int
! negative terms :: exchange contrib
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
integral += - exch_13_int - exch_23_int - exch_12_int
integral = -integral
! ---
subroutine contrib_3e_sss(a, i, j, k, integral)
BEGIN_DOC
! returns the pure same spin contribution to F(a,i) from two orbitals j,k
END_DOC
implicit none
integer, intent(in) :: a, i, j, k
double precision, intent(out) :: integral
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
PROVIDE mo_l_coef mo_r_coef
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
integral = direct_int + c_3_int + c_minus_3_int
! negative terms :: exchange contrib
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
integral += - exch_13_int - exch_23_int - exch_12_int
integral = -integral
end
! ---
subroutine contrib_3e_soo(a,i,j,k,integral)
implicit none
integer, intent(in) :: a,i,j,k
BEGIN_DOC
! returns the same spin / opposite spin / opposite spin contribution to F(a,i) from two orbitals j,k
END_DOC
double precision, intent(out) :: integral
double precision :: direct_int, exch_23_int
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)! < a k j | i j k > : E_23
integral = direct_int - exch_23_int
integral = -integral
BEGIN_DOC
! returns the same spin / opposite spin / opposite spin contribution to F(a,i) from two orbitals j,k
END_DOC
implicit none
integer, intent(in) :: a, i, j, k
double precision, intent(out) :: integral
double precision :: direct_int, exch_23_int
PROVIDE mo_l_coef mo_r_coef
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)! < a k j | i j k > : E_23
integral = direct_int - exch_23_int
integral = -integral
end
subroutine contrib_3e_sos(a,i,j,k,integral)
implicit none
integer, intent(in) :: a,i,j,k
BEGIN_DOC
! returns the same spin / opposite spin / same spin contribution to F(a,i) from two orbitals j,k
END_DOC
double precision, intent(out) :: integral
double precision :: direct_int, exch_13_int
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)! < a k j | j k i > : E_13
integral = direct_int - exch_13_int
integral = -integral
! ---
subroutine contrib_3e_sos(a, i, j, k, integral)
BEGIN_DOC
! returns the same spin / opposite spin / same spin contribution to F(a,i) from two orbitals j,k
END_DOC
PROVIDE mo_l_coef mo_r_coef
implicit none
integer, intent(in) :: a, i, j, k
double precision, intent(out) :: integral
double precision :: direct_int, exch_13_int
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)! < a k j | j k i > : E_13
integral = direct_int - exch_13_int
integral = -integral
end
! ---

362
src/tc_scf/rh_tcscf_diis.irp.f Normal file
View File

@ -0,0 +1,362 @@
! ---
subroutine rh_tcscf_diis()
implicit none
integer :: i, j, it
integer :: dim_DIIS, index_dim_DIIS
double precision :: etc_tot, etc_1e, etc_2e, etc_3e, e_save, e_delta
double precision :: tc_grad, g_save, g_delta, g_delta_th
double precision :: level_shift_save, rate_th
double precision :: t0, t1
double precision :: er_DIIS, er_delta, er_save, er_delta_th
double precision, allocatable :: F_DIIS(:,:,:), E_DIIS(:,:,:)
double precision, allocatable :: mo_r_coef_save(:,:), mo_l_coef_save(:,:)
logical, external :: qp_stop
it = 0
e_save = 0.d0
dim_DIIS = 0
g_delta_th = 1d0
er_delta_th = 1d0
rate_th = 100.d0 !0.01d0 !0.2d0
allocate(mo_r_coef_save(ao_num,mo_num), mo_l_coef_save(ao_num,mo_num))
mo_l_coef_save = 0.d0
mo_r_coef_save = 0.d0
allocate(F_DIIS(ao_num,ao_num,max_dim_DIIS_TCSCF), E_DIIS(ao_num,ao_num,max_dim_DIIS_TCSCF))
F_DIIS = 0.d0
E_DIIS = 0.d0
call write_time(6)
! ---
PROVIDE level_shift_TCSCF
PROVIDE mo_l_coef mo_r_coef
write(6, '(A4,1X, A16,1X, 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, A16,1X, A4, 1X, A8)') &
' it ', ' SCF TC Energy ', ' E(1e) ', ' E(2e) ', ' E(3e) ', ' energy diff ' &
, ' gradient ', ' 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, A16,1X, A4, 1X, A8)') &
'====', '================', '================', '================', '================', '================' &
, '================', '================', '================', '====', '========'
! first iteration (HF orbitals)
call wall_time(t0)
etc_tot = TC_HF_energy
etc_1e = TC_HF_one_e_energy
etc_2e = TC_HF_two_e_energy
etc_3e = 0.d0
if(three_body_h_tc) then
etc_3e = diag_three_elem_hf
endif
tc_grad = grad_non_hermit
er_DIIS = maxval(abs(FQS_SQF_mo))
e_delta = dabs(etc_tot - e_save)
e_save = etc_tot
g_save = tc_grad
er_save = er_DIIS
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)') &
it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, tc_grad, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
! ---
PROVIDE FQS_SQF_ao Fock_matrix_tc_ao_tot
do while((tc_grad .gt. dsqrt(thresh_tcscf)) .and. (er_DIIS .gt. threshold_DIIS_nonzero_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
dim_DIIS = min(dim_DIIS+1, max_dim_DIIS_TCSCF)
! ---
if(dabs(e_delta) > 1.d-12) then
index_dim_DIIS = mod(dim_DIIS-1, max_dim_DIIS_TCSCF) + 1
do j = 1, ao_num
do i = 1, ao_num
F_DIIS(i,j,index_dim_DIIS) = Fock_matrix_tc_ao_tot(i,j)
E_DIIS(i,j,index_dim_DIIS) = FQS_SQF_ao (i,j)
enddo
enddo
call extrapolate_TC_Fock_matrix(E_DIIS, F_DIIS, Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1), it, dim_DIIS)
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1) &
, Fock_matrix_tc_mo_tot, size(Fock_matrix_tc_mo_tot, 1) )
TOUCH Fock_matrix_tc_mo_tot fock_matrix_tc_diag_mo_tot
endif
! ---
mo_l_coef(1:ao_num,1:mo_num) = fock_tc_leigvec_ao(1:ao_num,1:mo_num)
mo_r_coef(1:ao_num,1:mo_num) = fock_tc_reigvec_ao(1:ao_num,1:mo_num)
!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
! ---
g_delta = grad_non_hermit - g_save
er_delta = maxval(abs(FQS_SQF_mo)) - er_save
!if((g_delta > rate_th * g_delta_th) .and. (er_delta > rate_th * er_delta_th) .and. (it > 1)) then
if((g_delta > rate_th * g_delta_th) .and. (it > 1)) then
!if((g_delta > 0.d0) .and. (it > 1)) then
Fock_matrix_tc_ao_tot(1:ao_num,1:ao_num) = F_DIIS(1:ao_num,1:ao_num,index_dim_DIIS)
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1) &
, Fock_matrix_tc_mo_tot, size(Fock_matrix_tc_mo_tot, 1) )
TOUCH Fock_matrix_tc_mo_tot fock_matrix_tc_diag_mo_tot
mo_l_coef(1:ao_num,1:mo_num) = fock_tc_leigvec_ao(1:ao_num,1:mo_num)
mo_r_coef(1:ao_num,1:mo_num) = fock_tc_reigvec_ao(1:ao_num,1:mo_num)
!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
endif
! ---
g_delta = grad_non_hermit - g_save
er_delta = maxval(abs(FQS_SQF_mo)) - er_save
mo_l_coef_save(1:ao_num,1:mo_num) = mo_l_coef(1:ao_num,1:mo_num)
mo_r_coef_save(1:ao_num,1:mo_num) = mo_r_coef(1:ao_num,1:mo_num)
!do while((g_delta > rate_th * g_delta_th) .and. (er_delta > rate_th * er_delta_th) .and. (it > 1))
do while((g_delta > rate_th * g_delta_th) .and. (it > 1))
print *, ' big or bad step : ', g_delta, rate_th * g_delta_th
mo_l_coef(1:ao_num,1:mo_num) = mo_l_coef_save(1:ao_num,1:mo_num)
mo_r_coef(1:ao_num,1:mo_num) = mo_r_coef_save(1:ao_num,1:mo_num)
if(level_shift_TCSCF <= .1d0) then
level_shift_TCSCF = 1.d0
else
level_shift_TCSCF = level_shift_TCSCF * 3.0d0
endif
TOUCH mo_l_coef mo_r_coef level_shift_TCSCF
mo_l_coef(1:ao_num,1:mo_num) = fock_tc_leigvec_ao(1:ao_num,1:mo_num)
mo_r_coef(1:ao_num,1:mo_num) = fock_tc_reigvec_ao(1:ao_num,1:mo_num)
!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
g_delta = grad_non_hermit - g_save
er_delta = maxval(abs(FQS_SQF_mo)) - er_save
if(level_shift_TCSCF - level_shift_save > 40.d0) then
level_shift_TCSCF = level_shift_save * 4.d0
SOFT_TOUCH level_shift_TCSCF
exit
endif
dim_DIIS = 0
enddo
! ---
level_shift_TCSCF = level_shift_TCSCF * 0.5d0
SOFT_TOUCH level_shift_TCSCF
etc_tot = TC_HF_energy
etc_1e = TC_HF_one_e_energy
etc_2e = TC_HF_two_e_energy
etc_3e = 0.d0
if(three_body_h_tc) then
etc_3e = diag_three_elem_hf
endif
tc_grad = grad_non_hermit
er_DIIS = maxval(abs(FQS_SQF_mo))
e_delta = dabs(etc_tot - e_save)
g_delta = tc_grad - g_save
er_delta = er_DIIS - er_save
e_save = etc_tot
g_save = tc_grad
level_shift_save = level_shift_TCSCF
er_save = er_DIIS
g_delta_th = dabs(tc_grad) ! g_delta)
er_delta_th = dabs(er_DIIS) !er_delta)
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)') &
it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, tc_grad, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
if(g_delta .lt. 0.d0) then
call ezfio_set_tc_scf_bitc_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)
endif
if(qp_stop()) exit
enddo
! ---
print *, ' TCSCF DIIS converged !'
call print_energy_and_mos()
call write_time(6)
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_bi_ortho_mos_mo_l_coef(mo_l_coef)
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
end
! ---
subroutine extrapolate_TC_Fock_matrix(E_DIIS, F_DIIS, F_ao, size_F_ao, it, dim_DIIS)
BEGIN_DOC
!
! Compute the extrapolated Fock matrix using the DIIS procedure
!
! e = \sum_i c_i e_i and \sum_i c_i = 1
! ==> lagrange multiplier with L = |e|^2 - \lambda (\sum_i c_i = 1)
!
END_DOC
implicit none
integer, intent(in) :: it, size_F_ao
integer, intent(inout) :: dim_DIIS
double precision, intent(in) :: F_DIIS(ao_num,ao_num,dim_DIIS)
double precision, intent(in) :: E_DIIS(ao_num,ao_num,dim_DIIS)
double precision, intent(inout) :: F_ao(size_F_ao,ao_num)
double precision, allocatable :: B_matrix_DIIS(:,:), X_vector_DIIS(:), C_vector_DIIS(:)
integer :: i, j, k, l, i_DIIS, j_DIIS
integer :: lwork
double precision :: rcond, ferr, berr
integer, allocatable :: iwork(:)
double precision, allocatable :: scratch(:,:)
if(dim_DIIS < 1) then
return
endif
allocate( B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1), X_vector_DIIS(dim_DIIS+1) &
, C_vector_DIIS(dim_DIIS+1), scratch(ao_num,ao_num) )
! Compute the matrices B and X
B_matrix_DIIS(:,:) = 0.d0
do j = 1, dim_DIIS
j_DIIS = min(dim_DIIS, mod(it-j, max_dim_DIIS_TCSCF)+1)
do i = 1, dim_DIIS
i_DIIS = min(dim_DIIS, mod(it-i, max_dim_DIIS_TCSCF)+1)
! Compute product of two errors vectors
do l = 1, ao_num
do k = 1, ao_num
B_matrix_DIIS(i,j) = B_matrix_DIIS(i,j) + E_DIIS(k,l,i_DIIS) * E_DIIS(k,l,j_DIIS)
enddo
enddo
enddo
enddo
! Pad B matrix and build the X matrix
C_vector_DIIS(:) = 0.d0
do i = 1, dim_DIIS
B_matrix_DIIS(i,dim_DIIS+1) = -1.d0
B_matrix_DIIS(dim_DIIS+1,i) = -1.d0
enddo
C_vector_DIIS(dim_DIIS+1) = -1.d0
deallocate(scratch)
! Estimate condition number of B
integer :: info
double precision :: anorm
integer, allocatable :: ipiv(:)
double precision, allocatable :: AF(:,:)
double precision, external :: dlange
lwork = max((dim_DIIS+1)**2, (dim_DIIS+1)*5)
allocate(AF(dim_DIIS+1,dim_DIIS+1))
allocate(ipiv(2*(dim_DIIS+1)), iwork(2*(dim_DIIS+1)) )
allocate(scratch(lwork,1))
scratch(:,1) = 0.d0
anorm = dlange('1', dim_DIIS+1, dim_DIIS+1, B_matrix_DIIS, size(B_matrix_DIIS, 1), scratch(1,1))
AF(:,:) = B_matrix_DIIS(:,:)
call dgetrf(dim_DIIS+1, dim_DIIS+1, AF, size(AF, 1), ipiv, info)
if(info /= 0) then
dim_DIIS = 0
return
endif
call dgecon('1', dim_DIIS+1, AF, size(AF, 1), anorm, rcond, scratch, iwork, info)
if(info /= 0) then
dim_DIIS = 0
return
endif
if(rcond < 1.d-14) then
dim_DIIS = 0
return
endif
! solve the linear system C = B x X
X_vector_DIIS = C_vector_DIIS
call dgesv(dim_DIIS+1, 1, B_matrix_DIIS, size(B_matrix_DIIS, 1), ipiv , X_vector_DIIS, size(X_vector_DIIS, 1), info)
deallocate(scratch, AF, iwork)
if(info < 0) then
stop ' bug in TC-DIIS'
endif
! Compute extrapolated Fock matrix
!$OMP PARALLEL DO PRIVATE(i,j,k) DEFAULT(SHARED) if (ao_num > 200)
do j = 1, ao_num
do i = 1, ao_num
F_ao(i,j) = 0.d0
enddo
do k = 1, dim_DIIS
if(dabs(X_vector_DIIS(k)) < 1.d-10) cycle
do i = 1,ao_num
! FPE here
F_ao(i,j) = F_ao(i,j) + X_vector_DIIS(k) * F_DIIS(i,j,dim_DIIS-k+1)
enddo
enddo
enddo
!$OMP END PARALLEL DO
end
! ---

129
src/tc_scf/rh_tcscf_simple.irp.f Normal file
View File

@ -0,0 +1,129 @@
! ---
subroutine rh_tcscf_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, tc_grad
double precision :: er_DIIS
double precision, allocatable :: rho_old(:,:), rho_new(:,:)
allocate(rho_old(ao_num,ao_num), rho_new(ao_num,ao_num))
it = 0
e_save = 0.d0
dim_DIIS = 0
! ---
if(.not. bi_ortho) then
print *, ' grad_hermit = ', grad_hermit
call save_good_hermit_tc_eigvectors
TOUCH mo_coef
call save_mos
endif
! ---
if(bi_ortho) then
PROVIDE level_shift_tcscf
PROVIDE mo_l_coef mo_r_coef
write(6, '(A4,1X, A16,1X, 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, A16,1X, A4, 1X, A8)') &
' it ', ' SCF TC Energy ', ' E(1e) ', ' E(2e) ', ' E(3e) ', ' energy diff ' &
, ' gradient ', ' 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, A16,1X, A4, 1X, A8)') &
'====', '================', '================', '================', '================', '================' &
, '================', '================', '================', '====', '========'
! first iteration (HF orbitals)
call wall_time(t0)
etc_tot = TC_HF_energy
etc_1e = TC_HF_one_e_energy
etc_2e = TC_HF_two_e_energy
etc_3e = 0.d0
if(three_body_h_tc) then
etc_3e = diag_three_elem_hf
endif
tc_grad = grad_non_hermit
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, F16.10,1X, I4,1X, F8.2)') &
it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, tc_grad, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
do while(tc_grad .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_l_coef = fock_tc_leigvec_ao
mo_r_coef = fock_tc_reigvec_ao
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 = TC_HF_energy
etc_1e = TC_HF_one_e_energy
etc_2e = TC_HF_two_e_energy
etc_3e = 0.d0
if(three_body_h_tc) then
etc_3e = diag_three_elem_hf
endif
tc_grad = grad_non_hermit
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, F16.10,1X, I4,1X, F8.2)') &
it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, tc_grad, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
enddo
else
do while( (grad_hermit.gt.dsqrt(thresh_tcscf)) .and. (it.lt.n_it_tcscf_max) )
print*,'grad_hermit = ',grad_hermit
it += 1
print *, 'iteration = ', it
print *, '***'
print *, 'TC HF total energy = ', TC_HF_energy
print *, 'TC HF 1 e energy = ', TC_HF_one_e_energy
print *, 'TC HF 2 e energy = ', TC_HF_two_e_energy
print *, 'TC HF 3 body = ', diag_three_elem_hf
print *, '***'
print *, ''
call save_good_hermit_tc_eigvectors
TOUCH mo_coef
call save_mos
enddo
endif
print *, ' TCSCF Simple converged !'
call print_energy_and_mos()
deallocate(rho_old, rho_new)
end
! ---

8
src/tc_scf/rotate_tcscf_orbitals.irp.f
View File

@ -260,14 +260,10 @@ subroutine fix_right_to_one()
integer :: i, j, m, n, mm, tot_deg
double precision :: accu_d, accu_nd
double precision :: de_thr, ei, ej, de
double precision :: thr_d, thr_nd
integer, allocatable :: deg_num(:)
double precision, allocatable :: R0(:,:), L0(:,:), W(:,:), e0(:)
double precision, allocatable :: R(:,:), L(:,:), S(:,:), Stmp(:,:), tmp(:,:)
thr_d = 1d-7
thr_nd = 1d-7
n = ao_num
m = mo_num
@ -340,7 +336,7 @@ subroutine fix_right_to_one()
! ---
call impose_weighted_orthog_svd(n, mm, W, R)
call impose_weighted_biorthog_qr(n, mm, thr_d, thr_nd, R, W, L)
call impose_weighted_biorthog_qr(n, mm, thresh_biorthog_diag, thresh_biorthog_nondiag, R, W, L)
! ---
@ -353,7 +349,7 @@ subroutine fix_right_to_one()
endif
enddo
call check_weighted_biorthog_binormalize(n, m, L0, W, R0, thr_d, thr_nd, .true.)
call check_weighted_biorthog_binormalize(n, m, L0, W, R0, thresh_biorthog_diag, thresh_biorthog_nondiag, .true.)
deallocate(W, deg_num)

12
src/tc_scf/routines_rotates.irp.f
View File

@ -116,7 +116,7 @@ subroutine routine_save_rotated_mos(thr_deg, good_angles)
print *, ' ------------------------------------'
call orthog_functions(ao_num, n_degen, mo_l_coef_tmp, ao_overlap)
print *, ' Overlap lef-right '
print *, ' Overlap left-right '
call build_s_matrix(ao_num, n_degen, mo_r_coef_tmp, mo_l_coef_tmp, ao_overlap, stmp)
do j = 1, n_degen
write(*,'(100(F8.4,X))') stmp(:,j)
@ -259,7 +259,7 @@ subroutine orthog_functions(m, n, coef, overlap)
double precision, intent(in) :: overlap(m,m)
double precision, intent(inout) :: coef(m,n)
double precision, allocatable :: stmp(:,:)
integer :: j
integer :: j, k
allocate(stmp(n,n))
call build_s_matrix(m, n, coef, coef, overlap, stmp)
@ -270,7 +270,13 @@ subroutine orthog_functions(m, n, coef, overlap)
call impose_orthog_svd_overlap(m, n, coef, overlap)
call build_s_matrix(m, n, coef, coef, overlap, stmp)
do j = 1, n
coef(1,:m) *= 1.d0/dsqrt(stmp(j,j))
! ---
! TODO: MANU check ici
!coef(1,:m) *= 1.d0/dsqrt(stmp(j,j))
do k = 1, m
coef(k,j) *= 1.d0/dsqrt(stmp(j,j))
enddo
! ---
enddo
call build_s_matrix(m, n, coef, coef, overlap, stmp)

166
src/tc_scf/tc_scf.irp.f
View File

@ -1,7 +1,9 @@
! ---
program tc_scf
BEGIN_DOC
! TODO : Put the documentation of the program here
! TODO : Put the documentation of the program here
END_DOC
implicit none
@ -15,43 +17,51 @@ program tc_scf
! my_n_pt_a_grid = 26 ! small grid for quick debug
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
!call create_guess
!call orthonormalize_mos
PROVIDE mu_erf
print *, ' mu = ', mu_erf
PROVIDE j1b_type
print *, ' j1b_type = ', j1b_type
print *, j1b_pen
!call create_guess()
!call orthonormalize_mos()
PROVIDE tcscf_algorithm
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
call routine_scf()
call minimize_tc_orb_angles()
call print_energy_and_mos()
end
! ---
subroutine create_guess
BEGIN_DOC
! Create a MO guess if no MOs are present in the EZFIO directory
END_DOC
subroutine create_guess()
implicit none
logical :: exists
PROVIDE ezfio_filename
call ezfio_has_mo_basis_mo_coef(exists)
!call ezfio_has_mo_basis_mo_coef(exists)
exists = .false.
if (.not.exists) then
if(.not.exists) then
mo_label = 'Guess'
if (mo_guess_type == "HCore") then
if(mo_guess_type == "HCore") then
mo_coef = ao_ortho_lowdin_coef
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef, 1), 1.d-10)
TOUCH mo_coef
call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals, &
size(mo_one_e_integrals,1), &
size(mo_one_e_integrals,2), &
mo_label,1,.false.)
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-10)
call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals, size(mo_one_e_integrals, 1), size(mo_one_e_integrals, 2), mo_label, 1, .false.)
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef, 1), 1.d-10)
SOFT_TOUCH mo_coef
else if (mo_guess_type == "Huckel") then
elseif (mo_guess_type == "Huckel") then
call huckel_guess
else
print *, 'Unrecognized MO guess type : '//mo_guess_type
@ -64,121 +74,3 @@ end subroutine create_guess
! ---
subroutine routine_scf()
implicit none
integer :: i, j, it
double precision :: e_save, e_delta, rho_delta
double precision, allocatable :: rho_old(:,:), rho_new(:,:)
allocate(rho_old(ao_num,ao_num), rho_new(ao_num,ao_num))
it = 0
print*,'iteration = ', it
!print*,'grad_hermit = ', grad_hermit
print*,'***'
print*,'TC HF total energy = ', TC_HF_energy
print*,'TC HF 1 e energy = ', TC_HF_one_electron_energy
print*,'TC HF 2 e energy = ', TC_HF_two_e_energy
if(three_body_h_tc)then
print*,'TC HF 3 body = ', diag_three_elem_hf
endif
print*,'***'
e_delta = 10.d0
e_save = 0.d0 !TC_HF_energy
rho_delta = 10.d0
if(bi_ortho)then
mo_l_coef = fock_tc_leigvec_ao
mo_r_coef = fock_tc_reigvec_ao
rho_old = TCSCF_bi_ort_dm_ao
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
else
print*,'grad_hermit = ',grad_hermit
call save_good_hermit_tc_eigvectors
TOUCH mo_coef
call save_mos
endif
! ---
if(bi_ortho) then
!do while( it .lt. n_it_tcscf_max .and. (e_delta .gt. dsqrt(thresh_tcscf)) )
!do while( it .lt. n_it_tcscf_max .and. (e_delta .gt. thresh_tcscf) )
!do while( it .lt. n_it_tcscf_max .and. (rho_delta .gt. thresh_tcscf) )
do while( it .lt. n_it_tcscf_max .and. (grad_non_hermit_right.gt. dsqrt(thresh_tcscf)) )
it += 1
print*,'iteration = ', it
print*,'***'
print*,'TC HF total energy = ', TC_HF_energy
print*,'TC HF 1 e energy = ', TC_HF_one_electron_energy
print*,'TC HF 2 non hermit = ', TC_HF_two_e_energy
if(three_body_h_tc)then
print*,'TC HF 3 body = ', diag_three_elem_hf
endif
print*,'***'
e_delta = dabs( TC_HF_energy - e_save )
print*, 'it, delta E = ', it, e_delta
print*, 'it, gradient= ',grad_non_hermit_right
e_save = TC_HF_energy
mo_l_coef = fock_tc_leigvec_ao
mo_r_coef = fock_tc_reigvec_ao
rho_new = TCSCF_bi_ort_dm_ao
!print*, rho_new
rho_delta = 0.d0
do i = 1, ao_num
do j = 1, ao_num
rho_delta += dabs(rho_new(j,i) - rho_old(j,i))
enddo
enddo
print*, ' rho_delta =', rho_delta
rho_old = rho_new
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
call ezfio_set_tc_scf_bitc_energy(TC_HF_energy)
enddo
else
do while( (grad_hermit.gt.dsqrt(thresh_tcscf)) .and. it .lt. n_it_tcscf_max )
print*,'grad_hermit = ',grad_hermit
it += 1
print*,'iteration = ', it
print*,'***'
print*,'TC HF total energy = ', TC_HF_energy
print*,'TC HF 1 e energy = ', TC_HF_one_electron_energy
print*,'TC HF 2 e energy = ', TC_HF_two_e_energy
print*,'TC HF 3 body = ', diag_three_elem_hf
print*,'***'
call save_good_hermit_tc_eigvectors
TOUCH mo_coef
call save_mos
enddo
endif
print*,'Energy converged !'
call print_energy_and_mos
deallocate(rho_old, rho_new)
end subroutine routine_scf
! ---

42
src/tc_scf/tc_scf_dm.irp.f
View File

@ -1,25 +1,39 @@
! ---
BEGIN_PROVIDER [ double precision, TCSCF_density_matrix_ao_beta, (ao_num, ao_num) ]
implicit none
if(bi_ortho)then
TCSCF_density_matrix_ao_beta = TCSCF_bi_ort_dm_ao_beta
else
TCSCF_density_matrix_ao_beta = SCF_density_matrix_ao_beta
endif
implicit none
if(bi_ortho) then
PROVIDE mo_l_coef mo_r_coef
TCSCF_density_matrix_ao_beta = TCSCF_bi_ort_dm_ao_beta
else
TCSCF_density_matrix_ao_beta = SCF_density_matrix_ao_beta
endif
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, TCSCF_density_matrix_ao_alpha, (ao_num, ao_num) ]
implicit none
if(bi_ortho)then
TCSCF_density_matrix_ao_alpha = TCSCF_bi_ort_dm_ao_alpha
else
TCSCF_density_matrix_ao_alpha = SCF_density_matrix_ao_alpha
endif
implicit none
if(bi_ortho) then
PROVIDE mo_l_coef mo_r_coef
TCSCF_density_matrix_ao_alpha = TCSCF_bi_ort_dm_ao_alpha
else
TCSCF_density_matrix_ao_alpha = SCF_density_matrix_ao_alpha
endif
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, TCSCF_density_matrix_ao_tot, (ao_num, ao_num) ]
implicit none
TCSCF_density_matrix_ao_tot = TCSCF_density_matrix_ao_beta + TCSCF_density_matrix_ao_alpha
implicit none
TCSCF_density_matrix_ao_tot = TCSCF_density_matrix_ao_beta + TCSCF_density_matrix_ao_alpha
END_PROVIDER

14
src/tc_scf/tc_scf_energy.irp.f
View File

@ -1,6 +1,6 @@
BEGIN_PROVIDER [ double precision, TC_HF_energy]
&BEGIN_PROVIDER [ double precision, TC_HF_one_electron_energy]
&BEGIN_PROVIDER [ double precision, TC_HF_one_e_energy]
&BEGIN_PROVIDER [ double precision, TC_HF_two_e_energy]
BEGIN_DOC
@ -10,20 +10,22 @@
implicit none
integer :: i, j
PROVIDE mo_l_coef mo_r_coef
TC_HF_energy = nuclear_repulsion
TC_HF_one_electron_energy = 0.d0
TC_HF_one_e_energy = 0.d0
TC_HF_two_e_energy = 0.d0
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_one_electron_energy += ao_one_e_integrals_tc_tot(i,j) &
* (TCSCF_density_matrix_ao_alpha(i,j) + TCSCF_density_matrix_ao_beta (i,j) )
+ two_e_tc_non_hermit_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
enddo
TC_HF_energy += TC_HF_one_electron_energy + TC_HF_two_e_energy
TC_HF_energy += TC_HF_one_e_energy + TC_HF_two_e_energy
TC_HF_energy += diag_three_elem_hf
END_PROVIDER

1
src/tc_scf/tc_scf_utils.irp.f
View File

@ -40,3 +40,4 @@ subroutine LTxSxR(n, m, L, S, R, C)
end subroutine LTxR
! ---

1008
src/tc_scf/test_int.irp.f Normal file
View File

File diff suppressed because it is too large Load Diff

4
src/tools/print_he_energy.irp.f
View File

@ -7,8 +7,8 @@ program print_he_energy
call print_overlap()
call print_energy1()
call print_energy2()
!call print_energy1()
!call print_energy2()
end