353 lines
11 KiB
Fortran
353 lines
11 KiB
Fortran
|
|
! ---
|
|
|
|
! 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)
|
|
!$OMP DO SCHEDULE (dynamic)
|
|
do ipoint = 1, n_points_final_grid
|
|
call ao_to_mo_bi_ortho( v_ij_erf_rk_cst_mu (1,1,ipoint), size(v_ij_erf_rk_cst_mu, 1) &
|
|
, mo_v_ki_bi_ortho_erf_rk_cst_mu(1,1,ipoint), size(mo_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
mo_v_ki_bi_ortho_erf_rk_cst_mu = mo_v_ki_bi_ortho_erf_rk_cst_mu * 0.5d0
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, mo_v_ki_bi_ortho_erf_rk_cst_mu_transp, (n_points_final_grid, mo_num, mo_num)]
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/(2|r - R|) on the BI-ORTHO MO basis
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: ipoint, i, j
|
|
|
|
do i = 1, mo_num
|
|
do j = 1, mo_num
|
|
do ipoint = 1, n_points_final_grid
|
|
mo_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,j,i) = mo_v_ki_bi_ortho_erf_rk_cst_mu(j,i,ipoint)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
!FREE mo_v_ki_bi_ortho_erf_rk_cst_mu
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
! TODO :: optimization : transform into a DGEMM
|
|
|
|
BEGIN_PROVIDER [ double precision, mo_x_v_ki_bi_ortho_erf_rk_cst_mu, (mo_num, mo_num, 3, n_points_final_grid)]
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! mo_x_v_ki_bi_ortho_erf_rk_cst_mu(k,i,m,ip) = int dr x(m) * chi_k(r) phi_i(r) (erf(mu |r - R_ip|) - 1)/2|r - R_ip| on the BI-ORTHO MO basis
|
|
!
|
|
! where chi_k(r)/phi_i(r) are left/right MOs, m=1 => x(m) = x, m=2 => x(m) = y, m=3 => x(m) = z,
|
|
!
|
|
! R_ip = the "ip"-th point of the DFT Grid
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: ipoint
|
|
|
|
!$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_ao_transp, (ao_num, ao_num, 3, n_points_final_grid)]
|
|
|
|
implicit none
|
|
integer :: i, j, ipoint
|
|
double precision :: wall0, wall1
|
|
|
|
print *, ' providing int2_grad1_u12_ao_transp ...'
|
|
call wall_time(wall0)
|
|
|
|
if(test_cycle_tc) then
|
|
|
|
PROVIDE int2_grad1_u12_ao_test
|
|
|
|
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
|
|
|
|
FREE int2_grad1_u12_ao_test
|
|
|
|
else
|
|
|
|
PROVIDE int2_grad1_u12_ao
|
|
|
|
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
|
|
call print_memory_usage()
|
|
|
|
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
|
|
|
|
PROVIDE mo_l_coef mo_r_coef
|
|
PROVIDE int2_grad1_u12_ao_transp
|
|
|
|
!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
|
|
!call print_memory_usage()
|
|
|
|
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
|
|
double precision :: wall0, wall1
|
|
|
|
!call wall_time(wall0)
|
|
!print *, ' Providing int2_grad1_u12_bimo_t ...'
|
|
|
|
PROVIDE mo_l_coef mo_r_coef
|
|
PROVIDE int2_grad1_u12_bimo_transp
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
do i = 1, mo_num
|
|
do j = 1, mo_num
|
|
int2_grad1_u12_bimo_t(ipoint,1,j,i) = int2_grad1_u12_bimo_transp(j,i,1,ipoint)
|
|
int2_grad1_u12_bimo_t(ipoint,2,j,i) = int2_grad1_u12_bimo_transp(j,i,2,ipoint)
|
|
int2_grad1_u12_bimo_t(ipoint,3,j,i) = int2_grad1_u12_bimo_transp(j,i,3,ipoint)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
FREE int2_grad1_u12_bimo_transp
|
|
|
|
!call wall_time(wall1)
|
|
!print *, ' wall time for int2_grad1_u12_bimo_t,', wall1 - wall0
|
|
!call print_memory_usage()
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_t, (n_points_final_grid, 3, ao_num, ao_num)]
|
|
|
|
implicit none
|
|
integer :: i, j, ipoint
|
|
|
|
PROVIDE int2_grad1_u12_ao
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
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
|
|
|
|
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
|
|
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) \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
|
|
include 'constants.include.F'
|
|
|
|
integer :: ipoint, m, i, k
|
|
double precision :: xyz
|
|
double precision :: wall0, wall1
|
|
|
|
print*, ' providing x_W_ki_bi_ortho_erf_rk ...'
|
|
call wall_time(wall0)
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (ipoint,m,i,k,xyz) &
|
|
!$OMP SHARED (x_W_ki_bi_ortho_erf_rk,n_points_final_grid,mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_num,final_grid_points)
|
|
!$OMP DO SCHEDULE (dynamic)
|
|
do i = 1, mo_num
|
|
do k = 1, mo_num
|
|
do m = 1, 3
|
|
do ipoint = 1, n_points_final_grid
|
|
xyz = final_grid_points(m,ipoint)
|
|
x_W_ki_bi_ortho_erf_rk(ipoint,m,k,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,m,k,i) - xyz * mo_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,k,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
! FREE mo_v_ki_bi_ortho_erf_rk_cst_mu_transp
|
|
! 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
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk_diag, (n_points_final_grid, 3, mo_num)]
|
|
BEGIN_DOC
|
|
! x_W_ki_bi_ortho_erf_rk_diag(ip,m,i) = \int dr chi_i(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
|
|
END_DOC
|
|
|
|
implicit none
|
|
include 'constants.include.F'
|
|
|
|
integer :: ipoint, m, i
|
|
double precision :: xyz
|
|
double precision :: wall0, wall1
|
|
|
|
print*,'providing x_W_ki_bi_ortho_erf_rk_diag ...'
|
|
call wall_time(wall0)
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (ipoint,m,i,xyz) &
|
|
!$OMP SHARED (x_W_ki_bi_ortho_erf_rk_diag,n_points_final_grid,mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_num,final_grid_points)
|
|
!$OMP DO SCHEDULE (dynamic)
|
|
do i = 1, mo_num
|
|
do m = 1, 3
|
|
do ipoint = 1, n_points_final_grid
|
|
xyz = final_grid_points(m,ipoint)
|
|
x_W_ki_bi_ortho_erf_rk_diag(ipoint,m,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,m,i,i) - xyz * mo_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,i,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
call wall_time(wall1)
|
|
print*,'time to provide x_W_ki_bi_ortho_erf_rk_diag = ',wall1 - wall0
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|