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v0 of new Jast added

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AbdAmmar 2022-10-20 11:58:14 +02:00
parent b13a315cc1
commit ad01d2b2e4
7 changed files with 355 additions and 224 deletions
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4
src/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f
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@ -90,7 +90,7 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b, (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|
! int dr x phi_i(r) phi_j(r) 1s_j1b(r) (erf(mu(R) |r - R|) - 1)/|r - R|
END_DOC
implicit none
@ -119,7 +119,7 @@ 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|
! int dr x phi_i(r) phi_j(r) 1s_j1b(r) (erf(mu(R) |r - R|) - 1)/|r - R|
END_DOC
implicit none

220
src/bi_ort_ints/semi_num_ints_mo.irp.f
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@ -1,81 +1,154 @@
BEGIN_PROVIDER [ double precision, mo_v_ki_bi_ortho_erf_rk_cst_mu, ( mo_num, mo_num,n_points_final_grid)]
implicit none
BEGIN_DOC
! mo_v_ki_bi_ortho_erf_rk_cst_mu(k,i,ip) = int dr chi_k(r) phi_i(r) (erf(mu |r - R_ip|) - 1 )/(2|r - R_ip|) on the BI-ORTHO MO basis
!
! where phi_k(r) is a LEFT MOs and phi_i(r) is a RIGHT MO
!
! R_ip = the "ip"-th point of the DFT Grid
END_DOC
integer :: ipoint
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
! ---
! TODO :: optimization : transform into a DGEMM
BEGIN_PROVIDER [ double precision, mo_v_ki_bi_ortho_erf_rk_cst_mu, (mo_num, mo_num, n_points_final_grid)]
BEGIN_DOC
!
! mo_v_ki_bi_ortho_erf_rk_cst_mu(k,i,ip) = int dr chi_k(r) phi_i(r) (erf(mu |r - R_ip|) - 1 )/(2|r - R_ip|) on the BI-ORTHO MO basis
!
! where phi_k(r) is a LEFT MOs and phi_i(r) is a RIGHT MO
!
! R_ip = the "ip"-th point of the DFT Grid
!
END_DOC
implicit none
integer :: ipoint
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) &
!$OMP SHARED (n_points_final_grid,v_ij_erf_rk_cst_mu,mo_v_ki_bi_ortho_erf_rk_cst_mu)
!$OMP DO SCHEDULE (dynamic)
! TODO :: optimization : transform into a DGEMM
do ipoint = 1, n_points_final_grid
call ao_to_mo_bi_ortho(v_ij_erf_rk_cst_mu(1,1,ipoint),size(v_ij_erf_rk_cst_mu,1),mo_v_ki_bi_ortho_erf_rk_cst_mu(1,1,ipoint),size(mo_v_ki_bi_ortho_erf_rk_cst_mu,1))
enddo
do ipoint = 1, n_points_final_grid
call ao_to_mo_bi_ortho( v_ij_erf_rk_cst_mu (1,1,ipoint), size(v_ij_erf_rk_cst_mu, 1) &
, mo_v_ki_bi_ortho_erf_rk_cst_mu(1,1,ipoint), size(mo_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
enddo
!$OMP END DO
!$OMP END PARALLEL
mo_v_ki_bi_ortho_erf_rk_cst_mu = mo_v_ki_bi_ortho_erf_rk_cst_mu * 0.5d0
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_v_ki_bi_ortho_erf_rk_cst_mu_transp, ( n_points_final_grid,mo_num, mo_num)]
implicit none
BEGIN_DOC
! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/(2|r - R|) on the BI-ORTHO MO basis
END_DOC
integer :: ipoint,i,j
do i = 1, mo_num
do j = 1, mo_num
do ipoint = 1, n_points_final_grid
mo_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,j,i) = mo_v_ki_bi_ortho_erf_rk_cst_mu(j,i,ipoint)
enddo
enddo
enddo
! FREE mo_v_ki_bi_ortho_erf_rk_cst_mu
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_x_v_ki_bi_ortho_erf_rk_cst_mu, ( mo_num, mo_num,3,n_points_final_grid)]
implicit none
BEGIN_DOC
! mo_x_v_ki_bi_ortho_erf_rk_cst_mu(k,i,m,ip) = int dr x(m) * chi_k(r) phi_i(r) (erf(mu |r - R_ip|) - 1)/2|r - R_ip| on the BI-ORTHO MO basis
!
! where chi_k(r)/phi_i(r) are left/right MOs, m=1 => x(m) = x, m=2 => x(m) = y, m=3 => x(m) = z,
!
! R_ip = the "ip"-th point of the DFT Grid
END_DOC
integer :: ipoint,m
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint,m) &
!$OMP SHARED (n_points_final_grid,x_v_ij_erf_rk_cst_mu_transp,mo_x_v_ki_bi_ortho_erf_rk_cst_mu)
!$OMP DO SCHEDULE (dynamic)
! TODO :: optimization : transform into a DGEMM
do ipoint = 1, n_points_final_grid
do m = 1, 3
call ao_to_mo_bi_ortho(x_v_ij_erf_rk_cst_mu_transp(1,1,m,ipoint),size(x_v_ij_erf_rk_cst_mu_transp,1),mo_x_v_ki_bi_ortho_erf_rk_cst_mu(1,1,m,ipoint),size(mo_x_v_ki_bi_ortho_erf_rk_cst_mu,1))
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
mo_x_v_ki_bi_ortho_erf_rk_cst_mu = 0.5d0 * mo_x_v_ki_bi_ortho_erf_rk_cst_mu
mo_v_ki_bi_ortho_erf_rk_cst_mu = mo_v_ki_bi_ortho_erf_rk_cst_mu * 0.5d0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp, (n_points_final_grid, 3, mo_num, mo_num)]
BEGIN_PROVIDER [ double precision, mo_v_ki_bi_ortho_erf_rk_cst_mu_transp, (n_points_final_grid, mo_num, mo_num)]
BEGIN_DOC
!
! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/(2|r - R|) on the BI-ORTHO MO basis
!
END_DOC
implicit none
integer :: i, j, m, ipoint
integer :: ipoint, i, j
do i = 1, mo_num
do j = 1, mo_num
do m = 1, 3
do ipoint = 1, n_points_final_grid
mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,m,j,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu(j,i,m,ipoint)
enddo
do ipoint = 1, n_points_final_grid
mo_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,j,i) = mo_v_ki_bi_ortho_erf_rk_cst_mu(j,i,ipoint)
enddo
enddo
enddo
! FREE mo_v_ki_bi_ortho_erf_rk_cst_mu
END_PROVIDER
! ---
! TODO :: optimization : transform into a DGEMM
BEGIN_PROVIDER [ double precision, mo_x_v_ki_bi_ortho_erf_rk_cst_mu, (mo_num, mo_num, 3, n_points_final_grid)]
BEGIN_DOC
!
! mo_x_v_ki_bi_ortho_erf_rk_cst_mu(k,i,m,ip) = int dr x(m) * chi_k(r) phi_i(r) (erf(mu |r - R_ip|) - 1)/2|r - R_ip| on the BI-ORTHO MO basis
!
! where chi_k(r)/phi_i(r) are left/right MOs, m=1 => x(m) = x, m=2 => x(m) = y, m=3 => x(m) = z,
!
! R_ip = the "ip"-th point of the DFT Grid
!
END_DOC
implicit none
integer :: ipoint
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) &
!$OMP SHARED (n_points_final_grid,x_v_ij_erf_rk_cst_mu_transp,mo_x_v_ki_bi_ortho_erf_rk_cst_mu)
!$OMP DO SCHEDULE (dynamic)
do ipoint = 1, n_points_final_grid
call ao_to_mo_bi_ortho( x_v_ij_erf_rk_cst_mu_transp (1,1,1,ipoint), size(x_v_ij_erf_rk_cst_mu_transp, 1) &
, mo_x_v_ki_bi_ortho_erf_rk_cst_mu(1,1,1,ipoint), size(mo_x_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
call ao_to_mo_bi_ortho( x_v_ij_erf_rk_cst_mu_transp (1,1,2,ipoint), size(x_v_ij_erf_rk_cst_mu_transp, 1) &
, mo_x_v_ki_bi_ortho_erf_rk_cst_mu(1,1,2,ipoint), size(mo_x_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
call ao_to_mo_bi_ortho( x_v_ij_erf_rk_cst_mu_transp (1,1,3,ipoint), size(x_v_ij_erf_rk_cst_mu_transp, 1) &
, mo_x_v_ki_bi_ortho_erf_rk_cst_mu(1,1,3,ipoint), size(mo_x_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
enddo
!$OMP END DO
!$OMP END PARALLEL
mo_x_v_ki_bi_ortho_erf_rk_cst_mu = 0.5d0 * mo_x_v_ki_bi_ortho_erf_rk_cst_mu
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo, (3, ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int2_grad1_u12_bimo(:,k,i,ipoint) = \int dr2 [-1 * \grad_r1 J(r1,r2)] \chi_k(r2) \phi_i(r2)
!
END_DOC
implicit none
integer :: ipoint
!$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)
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 , 1) &
, int2_grad1_u12_bimo(1,1,1,ipoint), size(int2_grad1_u12_bimo, 1) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao (2,1,1,ipoint), size(int2_grad1_u12_ao , 1) &
, int2_grad1_u12_bimo(2,1,1,ipoint), size(int2_grad1_u12_bimo, 1) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao (3,1,1,ipoint), size(int2_grad1_u12_ao , 1) &
, int2_grad1_u12_bimo(3,1,1,ipoint), size(int2_grad1_u12_bimo, 1) )
enddo
!$OMP END DO
!$OMP END PARALLEL
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp, (n_points_final_grid, 3, mo_num, mo_num)]
implicit none
integer :: i, j, ipoint
do i = 1, mo_num
do j = 1, mo_num
do ipoint = 1, n_points_final_grid
mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,1,j,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu(j,i,1,ipoint)
mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,2,j,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu(j,i,2,ipoint)
mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,3,j,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu(j,i,3,ipoint)
enddo
enddo
enddo
@ -83,14 +156,15 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk, (n_points_final_grid, 3, mo_num, mo_num)]
BEGIN_DOC
! x_W_ki_bi_ortho_erf_rk(ip,m,k,i) = \int dr chi_k(r) (1 - erf(mu |r-R_ip|)) (x(m)-X(m)_ip) phi_i(r) ON THE BI-ORTHO MO BASIS
!
! where chi_k(r)/phi_i(r) are left/right MOs, m=1 => X(m) = x, m=2 => X(m) = y, m=3 => X(m) = z,
!
! R_ip = the "ip"-th point of the DFT Grid
!
! x_W_ki_bi_ortho_erf_rk(ip,m,k,i) = \int dr chi_k(r) \frac{(1 - erf(mu |r-R_ip|))}{2|r-R_ip|} (x(m)-R_ip(m)) phi_i(r) ON THE BI-ORTHO MO BASIS
!
! where chi_k(r)/phi_i(r) are left/right MOs, m=1 => X(m) = x, m=2 => X(m) = y, m=3 => X(m) = z,
!
! R_ip = the "ip"-th point of the DFT Grid
END_DOC
implicit none
@ -100,7 +174,7 @@ BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk, (n_points_final_grid,
double precision :: xyz
double precision :: wall0, wall1
print*,'providing x_W_ki_bi_ortho_erf_rk ...'
print*, ' providing x_W_ki_bi_ortho_erf_rk ...'
call wall_time(wall0)
!$OMP PARALLEL &
@ -126,7 +200,7 @@ BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk, (n_points_final_grid,
! FREE mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp
call wall_time(wall1)
print*,'time to provide x_W_ki_bi_ortho_erf_rk = ',wall1 - wall0
print *, ' time to provide x_W_ki_bi_ortho_erf_rk = ', wall1 - wall0
END_PROVIDER

73
src/bi_ort_ints/three_body_ints_bi_ort.irp.f
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@ -53,26 +53,55 @@ BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_n
END_PROVIDER
subroutine give_integrals_3_body_bi_ort(n,l,k,m,j,i,integral)
implicit none
double precision, intent(out) :: integral
integer, intent(in) :: n,l,k,m,j,i
double precision :: weight
BEGIN_DOC
! <n l k|-L|m j i> with a BI ORTHONORMAL ORBITALS
END_DOC
integer :: ipoint,mm
integral = 0.d0
do mm = 1, 3
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
* x_W_ki_bi_ortho_erf_rk(ipoint,mm,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,mm,l,j)
integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
* x_W_ki_bi_ortho_erf_rk(ipoint,mm,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,mm,k,i)
integral += weight * mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,m) &
* x_W_ki_bi_ortho_erf_rk(ipoint,mm,l,j) * x_W_ki_bi_ortho_erf_rk(ipoint,mm,k,i)
enddo
enddo
end
! ---
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
!
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 * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
! * ( x_W_ki_bi_ortho_erf_rk(ipoint,1,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,1,l,j) &
! + x_W_ki_bi_ortho_erf_rk(ipoint,2,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,2,l,j) &
! + x_W_ki_bi_ortho_erf_rk(ipoint,3,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,3,l,j) )
! integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
! * ( x_W_ki_bi_ortho_erf_rk(ipoint,1,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,1,k,i) &
! + x_W_ki_bi_ortho_erf_rk(ipoint,2,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,2,k,i) &
! + x_W_ki_bi_ortho_erf_rk(ipoint,3,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,3,k,i) )
! integral += weight * mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,m) &
! * ( x_W_ki_bi_ortho_erf_rk(ipoint,1,l,j) * x_W_ki_bi_ortho_erf_rk(ipoint,1,k,i) &
! + x_W_ki_bi_ortho_erf_rk(ipoint,2,l,j) * x_W_ki_bi_ortho_erf_rk(ipoint,2,k,i) &
! + x_W_ki_bi_ortho_erf_rk(ipoint,3,l,j) * x_W_ki_bi_ortho_erf_rk(ipoint,3,k,i) )
integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
* ( int2_grad1_u12_bimo(1,ipoint,n,m) * int2_grad1_u12_bimo(1,ipoint,l,j) &
+ int2_grad1_u12_bimo(2,ipoint,n,m) * int2_grad1_u12_bimo(2,ipoint,l,j) &
+ int2_grad1_u12_bimo(3,ipoint,n,m) * int2_grad1_u12_bimo(3,ipoint,l,j) )
integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
* ( int2_grad1_u12_bimo(1,ipoint,n,m) * int2_grad1_u12_bimo(1,ipoint,k,i) &
+ int2_grad1_u12_bimo(2,ipoint,n,m) * int2_grad1_u12_bimo(2,ipoint,k,i) &
+ int2_grad1_u12_bimo(3,ipoint,n,m) * int2_grad1_u12_bimo(3,ipoint,k,i) )
integral += weight * mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,m) &
* ( int2_grad1_u12_bimo(1,ipoint,l,j) * int2_grad1_u12_bimo(1,ipoint,k,i) &
+ int2_grad1_u12_bimo(2,ipoint,l,j) * int2_grad1_u12_bimo(2,ipoint,k,i) &
+ int2_grad1_u12_bimo(3,ipoint,l,j) * int2_grad1_u12_bimo(3,ipoint,k,i) )
enddo
end subroutine give_integrals_3_body_bi_ort
! ---

24
src/non_h_ints_mu/debug_integ_jmu_modif.irp.f
View File

@ -34,7 +34,7 @@ program debug_integ_jmu_modif
!call test_int2_u2_j1b2()
!call test_int2_grad1u2_grad2u2_j1b2()
!call test_grad_1_u_ij_mu()
!call test_int2_grad1_u12_ao()
!call test_gradu_squared_u_ij_mu()
end
@ -287,16 +287,16 @@ end subroutine test_int2_grad1u2_grad2u2_j1b2
! ---
subroutine test_grad_1_u_ij_mu()
subroutine test_int2_grad1_u12_ao()
implicit none
integer :: i, j, ipoint
double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
double precision :: integ(3)
print*, ' test_grad_1_u_ij_mu ...'
print*, ' test_int2_grad1_u12_ao ...'
PROVIDE grad_1_u_ij_mu
PROVIDE int2_grad1_u12_ao
eps_ij = 1d-6
acc_tot = 0.d0
@ -305,13 +305,13 @@ subroutine test_grad_1_u_ij_mu()
do j = 1, ao_num
do i = 1, ao_num
call num_grad_1_u_ij_mu(i, j, ipoint, integ)
call num_int2_grad1_u12_ao(i, j, ipoint, integ)
i_exc = grad_1_u_ij_mu(i,j,ipoint,1)
i_exc = int2_grad1_u12_ao(1,i,j,ipoint)
i_num = integ(1)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
print *, ' problem in x part of grad_1_u_ij_mu on', i, j, ipoint
print *, ' problem in x part of int2_grad1_u12_ao on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
@ -319,11 +319,11 @@ subroutine test_grad_1_u_ij_mu()
acc_tot += acc_ij
normalz += dabs(i_num)
i_exc = grad_1_u_ij_mu(i,j,ipoint,2)
i_exc = int2_grad1_u12_ao(2,i,j,ipoint)
i_num = integ(2)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
print *, ' problem in y part of grad_1_u_ij_mu on', i, j, ipoint
print *, ' problem in y part of int2_grad1_u12_ao on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
@ -331,11 +331,11 @@ subroutine test_grad_1_u_ij_mu()
acc_tot += acc_ij
normalz += dabs(i_num)
i_exc = grad_1_u_ij_mu(i,j,ipoint,3)
i_exc = int2_grad1_u12_ao(3,i,j,ipoint)
i_num = integ(3)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
print *, ' problem in z part of grad_1_u_ij_mu on', i, j, ipoint
print *, ' problem in z part of int2_grad1_u12_ao on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij
@ -352,7 +352,7 @@ subroutine test_grad_1_u_ij_mu()
print*, ' normalz = ', normalz
return
end subroutine test_grad_1_u_ij_mu
end subroutine test_int2_grad1_u12_ao
! ---

66
src/non_h_ints_mu/grad_squared.irp.f
View File

@ -4,20 +4,34 @@
! TODO : strong optmization : write the loops in a different way
! : for each couple of AO, the gaussian product are done once for all
BEGIN_PROVIDER [ double precision, gradu_squared_u_ij_mu, (ao_num, ao_num,n_points_final_grid)]
BEGIN_PROVIDER [ double precision, gradu_squared_u_ij_mu, (ao_num, ao_num, n_points_final_grid) ]
BEGIN_DOC
!
! -1/2 [ (grad_1 u)^2 + (grad_2 u^2)] = - 1/4 * (1 - erf(mu*r12))^2
!
! if J(r1,r2) = u12:
!
! gradu_squared_u_ij_mu = -0.50 x \int r2 [ (grad_1 u12)^2 + (grad_2 u12^2)] \phi_i(2) \phi_j(2)
! = -0.25 x \int r2 (1 - erf(mu*r12))^2 \phi_i(2) \phi_j(2)
! and
! (1 - erf(mu*r12))^2 = \sum_i coef_gauss_1_erf_x_2(i) * exp(-expo_gauss_1_erf_x_2(i) * r12^2)
!
! if J(r1,r2) = u12 x v1 x v2
!
! gradu_squared_u_ij_mu = -0.50 x \int r2 \phi_i(2) \phi_j(2) [ v1^2 v2^2 ((grad_1 u12)^2 + (grad_2 u12^2)]) + u12^2 v2^2 (grad_1 v1)^2 + 2 u12 v1 v2^2 (grad_1 u12) . (grad_1 v1) ]
! = -0.25 x v1^2 \int r2 \phi_i(2) \phi_j(2) [1 - erf(mu r12)]^2 v2^2
! + -0.50 x (grad_1 v1)^2 \int r2 \phi_i(2) \phi_j(2) u12^2 v2^2
! + -1.00 x v1 (grad_1 v1) \int r2 \phi_i(2) \phi_j(2) (grad_1 u12) v2^2
! = v1^2 x int2_grad1u2_grad2u2_j1b2
! + -0.5 x (grad_1 v1)^2 x int2_u2_j1b2
! + -1.0 X V1 x (grad_1 v1) \cdot int2_u_grad1u_x_j1b
!
!
END_DOC
implicit none
integer :: ipoint, i, j, m, igauss
double precision :: r(3), delta, coef, tmp
double precision :: r(3), delta, coef
double precision :: tmp_v, tmp_x, tmp_y, tmp_z, tmp1, tmp2, tmp3, tmp4, tmp5
double precision :: time0, time1
double precision, external :: overlap_gauss_r12_ao
@ -27,13 +41,28 @@ BEGIN_PROVIDER [ double precision, gradu_squared_u_ij_mu, (ao_num, ao_num,n_poin
PROVIDE j1b_type j1b_pen
if(j1b_type .eq. 3) then
! v1_1b^2 \int d2 \phi_i(2) \phi_j(2) \frac{-[1 - \erf(\mu r12)]^2}{4} v2_1b^2
do ipoint = 1, n_points_final_grid
tmp = v_1b(ipoint) * v_1b(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)
tmp1 = tmp_v * tmp_v
tmp2 = 0.5d0 * (tmp_x * tmp_x + tmp_y * tmp_y + tmp_z * tmp_z)
tmp3 = tmp_v * tmp_x
tmp4 = tmp_v * tmp_y
tmp5 = tmp_v * tmp_z
do j = 1, ao_num
do i = 1, ao_num
gradu_squared_u_ij_mu(j,i,ipoint) += tmp * int2_grad1u2_grad2u2_j1b2(i,j,ipoint)
gradu_squared_u_ij_mu(j,i,ipoint) += tmp1 * int2_grad1u2_grad2u2_j1b2(i,j,ipoint) &
- tmp2 * int2_u2_j1b2 (i,j,ipoint) &
- tmp3 * int2_u_grad1u_x_j1b (1,i,j,ipoint) &
- tmp4 * int2_u_grad1u_x_j1b (2,i,j,ipoint) &
- tmp5 * int2_u_grad1u_x_j1b (3,i,j,ipoint)
enddo
enddo
enddo
@ -74,22 +103,27 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
implicit none
integer :: ipoint, i, j, k, l
double precision :: contrib, weight1
double precision :: contrib, weight1, ao_k_r, ao_i_r
double precision, allocatable :: ac_mat(:,:,:,:)
allocate(ac_mat(ao_num,ao_num,ao_num,ao_num))
ac_mat = 0.d0
do ipoint = 1, n_points_final_grid
weight1 = final_weight_at_r_vector(ipoint)
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
contrib = weight1 * 0.5d0 * (aos_in_r_array_transp(ipoint,k) * aos_in_r_array_transp(ipoint,i))
! \int dr1 phi_k(r1) phi_i(r1) . \int dr2 |\grad_1 u(r1,r2)|^2 \phi_l(r2) \phi_j(r2)
ac_mat(k,i,l,j) += gradu_squared_u_ij_mu(l,j,ipoint) * contrib
do i = 1, ao_num
ao_i_r = aos_in_r_array_transp(ipoint,i)
do k = 1, ao_num
ao_k_r = aos_in_r_array_transp(ipoint,k)
do j = 1, ao_num
do l = 1, ao_num
contrib = gradu_squared_u_ij_mu(l,j,ipoint) * ao_k_r * ao_i_r
ac_mat(k,i,l,j) += weight1 * contrib
enddo
enddo
enddo

143
src/non_h_ints_mu/new_grad_tc.irp.f
View File

@ -1,15 +1,28 @@
! ---
BEGIN_PROVIDER [ double precision, grad_1_u_ij_mu, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (3, ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! grad_1_u_ij_mu(i,j,ipoint) = \int dr2 [-1 * \grad_r1 u(r1,r2)] \phi_i(r2) \phi_j(r2) x 1s_j1b(r2)
! = \int dr2 [(r1 - r2) (erf(mu * r12)-1)/2 r_12] \phi_i(r2) \phi_j(r2) x 1s_j1b(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)
! = 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) ]
! + \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
@ -25,10 +38,10 @@ BEGIN_PROVIDER [ double precision, grad_1_u_ij_mu, (ao_num, ao_num, n_points_fin
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
tmp0 = v_1b (ipoint)
tmp_x = v_1b_grad(1,ipoint)
tmp_y = v_1b_grad(2,ipoint)
tmp_z = v_1b_grad(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
@ -36,9 +49,9 @@ BEGIN_PROVIDER [ double precision, grad_1_u_ij_mu, (ao_num, ao_num, n_points_fin
tmp1 = tmp0 * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint)
tmp2 = v_ij_u_cst_mu_j1b(i,j,ipoint)
grad_1_u_ij_mu(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,1) + tmp_x * tmp2
grad_1_u_ij_mu(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,2) + tmp_y * tmp2
grad_1_u_ij_mu(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,3) + tmp_z * tmp2
int2_grad1_u12_ao(1,i,j,ipoint) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,1) + tmp_x * tmp2
int2_grad1_u12_ao(2,i,j,ipoint) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,2) + tmp_y * tmp2
int2_grad1_u12_ao(3,i,j,ipoint) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,3) + tmp_z * tmp2
enddo
enddo
enddo
@ -51,61 +64,87 @@ BEGIN_PROVIDER [ double precision, grad_1_u_ij_mu, (ao_num, ao_num, n_points_fin
z = final_grid_points(3,ipoint)
do j = 1, ao_num
do i = 1, ao_num
grad_1_u_ij_mu(i,j,ipoint,1) = v_ij_erf_rk_cst_mu(i,j,ipoint) * x - x_v_ij_erf_rk_cst_mu(i,j,ipoint,1)
grad_1_u_ij_mu(i,j,ipoint,2) = v_ij_erf_rk_cst_mu(i,j,ipoint) * y - x_v_ij_erf_rk_cst_mu(i,j,ipoint,2)
grad_1_u_ij_mu(i,j,ipoint,3) = v_ij_erf_rk_cst_mu(i,j,ipoint) * z - x_v_ij_erf_rk_cst_mu(i,j,ipoint,3)
int2_grad1_u12_ao(1,i,j,ipoint) = v_ij_erf_rk_cst_mu(i,j,ipoint) * x - x_v_ij_erf_rk_cst_mu(i,j,ipoint,1)
int2_grad1_u12_ao(2,i,j,ipoint) = v_ij_erf_rk_cst_mu(i,j,ipoint) * y - x_v_ij_erf_rk_cst_mu(i,j,ipoint,2)
int2_grad1_u12_ao(3,i,j,ipoint) = v_ij_erf_rk_cst_mu(i,j,ipoint) * z - x_v_ij_erf_rk_cst_mu(i,j,ipoint,3)
enddo
enddo
enddo
endif
int2_grad1_u12_ao *= 0.5d0
grad_1_u_ij_mu *= 0.5d0
endif
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num, ao_num)]
implicit none
BEGIN_DOC
! tc_grad_and_lapl_ao(k,i,l,j) = <kl | -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
integer :: ipoint,i,j,k,l,m
double precision :: contrib,weight1
double precision, allocatable :: ac_mat(:,:,:,:)
allocate(ac_mat(ao_num, ao_num, ao_num, ao_num))
ac_mat = 0.d0
do m = 1, 3
do ipoint = 1, n_points_final_grid
weight1 = final_weight_at_r_vector(ipoint)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
contrib = weight1 *0.5D0* (aos_in_r_array_transp(ipoint,k) * aos_grad_in_r_array_transp_bis(ipoint,i,m) &
-aos_in_r_array_transp(ipoint,i) * aos_grad_in_r_array_transp_bis(ipoint,k,m) )
! \int dr1 phi_k(r1) \grad_r1 phi_i(r1) . \int dr2 \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2)
ac_mat(k,i,l,j) += grad_1_u_ij_mu(l,j,ipoint,m) * contrib
enddo
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(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
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 >
!
! = 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
double precision :: contrib, weight1, contrib_x, contrib_y, contrib_z
double precision :: ao_k_r, ao_k_dx, ao_k_dy, ao_k_dz
double precision :: ao_i_r, ao_i_dx, ao_i_dy, ao_i_dz
double precision, allocatable :: ac_mat(:,:,:,:)
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 = aos_in_r_array_transp (ipoint,i)
ao_i_dx = aos_grad_in_r_array_transp_bis(ipoint,i,1)
ao_i_dy = aos_grad_in_r_array_transp_bis(ipoint,i,2)
ao_i_dz = aos_grad_in_r_array_transp_bis(ipoint,i,3)
do k = 1, ao_num
ao_k_r = aos_in_r_array_transp (ipoint,k)
ao_k_dx = aos_grad_in_r_array_transp_bis(ipoint,k,1)
ao_k_dy = aos_grad_in_r_array_transp_bis(ipoint,k,2)
ao_k_dz = aos_grad_in_r_array_transp_bis(ipoint,k,3)
do j = 1, ao_num
do l = 1, ao_num
contrib_x = int2_grad1_u12_ao(1,l,j,ipoint) * ( ao_k_r * ao_i_dx - ao_i_r * ao_k_dx )
contrib_y = int2_grad1_u12_ao(2,l,j,ipoint) * ( ao_k_r * ao_i_dy - ao_i_r * ao_k_dy )
contrib_z = int2_grad1_u12_ao(3,l,j,ipoint) * ( ao_k_r * ao_i_dz - ao_i_r * ao_k_dz )
contrib = weight1 * ( contrib_x + contrib_y + contrib_z )
ac_mat(k,i,l,j) += contrib
enddo
enddo
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(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
enddo
enddo
enddo
enddo
deallocate(ac_mat)
END_PROVIDER
! ---

49
src/non_h_ints_mu/numerical_integ.irp.f
View File

@ -1,51 +1,6 @@
! ---
!
! \int dr2 [-1 * \grad_r1 u(r1,r2)] \phi_i(r2) \phi_j(r2) x 1s_j1b(r2)
!
!BEGIN_PROVIDER [ double precision, num_grad_1_u_ij_mu, (ao_num, ao_num, n_points_final_grid, 3)]
!
! implicit none
!
! integer :: i, j, ipoint, jpoint
! double precision :: tmp, r1(3), r2(3), grad(3)
!
! double precision, external :: ao_value
! double precision, external :: j12_nucl
!
! num_grad_1_u_ij_mu = 0.d0
!
! do j = 1, ao_num
! do i = 1, ao_num
!
! do ipoint = 1, n_points_final_grid
! r1(1) = final_grid_points(1,ipoint)
! r1(2) = final_grid_points(2,ipoint)
! r1(3) = final_grid_points(3,ipoint)
!
! do jpoint = 1, n_points_final_grid
! r2(1) = final_grid_points(1,jpoint)
! r2(2) = final_grid_points(2,jpoint)
! r2(3) = final_grid_points(3,jpoint)
! tmp = ao_value(i, r2) * ao_value(j, r2) * j12_nucl(r1, r2) * final_weight_at_r_vector(jpoint)
!
! call grad1_j12_mu_exc(r1, r2, grad)
!
! num_grad_1_u_ij_mu(i,j,ipoint,1) += tmp * (-1.d0 * grad(1))
! num_grad_1_u_ij_mu(i,j,ipoint,2) += tmp * (-1.d0 * grad(2))
! num_grad_1_u_ij_mu(i,j,ipoint,3) += tmp * (-1.d0 * grad(3))
! enddo
!
! enddo
! enddo
! enddo
!
!END_PROVIDER
! ---
double precision function num_v_ij_u_cst_mu_j1b(i, j, ipoint)
BEGIN_DOC
@ -289,7 +244,7 @@ end subroutine num_x_v_ij_erf_rk_cst_mu_j1b
! ---
subroutine num_grad_1_u_ij_mu(i, j, ipoint, integ)
subroutine num_int2_grad1_u12_ao(i, j, ipoint, integ)
implicit none
@ -328,7 +283,7 @@ subroutine num_grad_1_u_ij_mu(i, j, ipoint, integ)
integ(3) = tmp_z
return
end subroutine num_grad_1_u_ij_mu
end subroutine num_int2_grad1_u12_ao
! ---