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https://github.com/QuantumPackage/qp2.git
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Improve I/O on TC integrals
This commit is contained in:
parent
29230b175d
commit
e710d26237
@ -2,7 +2,7 @@
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! ---
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! TODO : strong optmization : write the loops in a different way
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! : for each couple of AO, the gaussian product are done once for all
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! : for each couple of AO, the gaussian product are done once for all
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BEGIN_PROVIDER [ double precision, gradu_squared_u_ij_mu, (ao_num, ao_num, n_points_final_grid) ]
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@ -20,14 +20,14 @@ BEGIN_PROVIDER [ double precision, gradu_squared_u_ij_mu, (ao_num, ao_num, n_poi
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! 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) ]
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! = -0.25 x v1^2 \int r2 \phi_i(2) \phi_j(2) [1 - erf(mu r12)]^2 v2^2
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! + -0.50 x (grad_1 v1)^2 \int r2 \phi_i(2) \phi_j(2) u12^2 v2^2
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! + -1.00 x v1 (grad_1 v1) \int r2 \phi_i(2) \phi_j(2) (grad_1 u12) v2^2
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! + -1.00 x v1 (grad_1 v1) \int r2 \phi_i(2) \phi_j(2) (grad_1 u12) v2^2
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! = v1^2 x int2_grad1u2_grad2u2_j1b2
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! + -0.5 x (grad_1 v1)^2 x int2_u2_j1b2
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! + -1.0 X V1 x (grad_1 v1) \cdot [ int2_u_grad1u_j1b2 x r - int2_u_grad1u_x_j1b ]
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!
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!
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END_DOC
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implicit none
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integer :: ipoint, i, j, m, igauss
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double precision :: x, y, z, r(3), delta, coef
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@ -100,7 +100,7 @@ BEGIN_PROVIDER [ double precision, gradu_squared_u_ij_mu, (ao_num, ao_num, n_poi
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call wall_time(time1)
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print*, ' Wall time for gradu_squared_u_ij_mu = ', time1 - time0
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END_PROVIDER
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END_PROVIDER
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! ---
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@ -151,7 +151,7 @@ END_PROVIDER
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!
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! deallocate(ac_mat)
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!
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!END_PROVIDER
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!END_PROVIDER
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! ---
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@ -214,12 +214,12 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_loop, (ao_num, ao_num, ao_nu
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call wall_time(time1)
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print*, ' Wall time for tc_grad_square_ao_loop = ', time1 - time0
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END_PROVIDER
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_grid) ]
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implicit none
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integer :: ipoint, i, j, m, igauss
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double precision :: r(3), delta, coef
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@ -267,7 +267,7 @@ BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_g
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call wall_time(time1)
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print*, ' Wall time for grad12_j12 = ', time1 - time0
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END_PROVIDER
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END_PROVIDER
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! ---
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@ -297,12 +297,12 @@ BEGIN_PROVIDER [ double precision, u12sq_j1bsq, (ao_num, ao_num, n_points_final_
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call wall_time(time1)
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print*, ' Wall time for u12sq_j1bsq = ', time1 - time0
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END_PROVIDER
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num, n_points_final_grid) ]
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implicit none
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integer :: ipoint, i, j, m, igauss
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double precision :: x, y, z
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@ -347,7 +347,7 @@ BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num,
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call wall_time(time1)
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print*, ' Wall time for u12_grad1_u12_j1b_grad1_j1b = ', time1 - time0
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END_PROVIDER
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END_PROVIDER
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! ---
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@ -370,26 +370,18 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
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if(read_tc_integ) then
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open(unit=11, form="unformatted", file='tc_grad_square_ao', action="read")
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do i = 1, ao_num
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do j = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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read(11) tc_grad_square_ao(l,k,j,i)
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enddo
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enddo
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enddo
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enddo
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao', action="read")
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read(11) tc_grad_square_ao
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close(11)
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else
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allocate(b_mat(n_points_final_grid,ao_num,ao_num), tmp(ao_num,ao_num,n_points_final_grid))
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b_mat = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, k, ipoint) &
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!$OMP PRIVATE (i, k, ipoint) &
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!$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
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!$OMP DO SCHEDULE (static)
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do i = 1, ao_num
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@ -401,11 +393,11 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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tmp = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (j, l, ipoint) &
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!$OMP PRIVATE (j, l, ipoint) &
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!$OMP SHARED (tmp, ao_num, n_points_final_grid, u12sq_j1bsq, u12_grad1_u12_j1b_grad1_j1b, grad12_j12)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid
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@ -417,25 +409,25 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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tc_grad_square_ao = 0.d0
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
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, tmp(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
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, 1.d0, tc_grad_square_ao, ao_num*ao_num)
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deallocate(tmp, b_mat)
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call sum_A_At(tc_grad_square_ao(1,1,1,1), ao_num*ao_num)
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!!$OMP PARALLEL &
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!!$OMP DEFAULT (NONE) &
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!!$OMP PRIVATE (i, j, k, l) &
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!!$OMP PRIVATE (i, j, k, l) &
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!!$OMP SHARED (ac_mat, tc_grad_square_ao, ao_num)
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!!$OMP DO SCHEDULE (static)
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! do j = 1, ao_num
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! do l = 1, ao_num
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! do i = 1, ao_num
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! do k = 1, ao_num
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! tc_grad_square_ao(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
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! tc_grad_square_ao(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
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! enddo
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! enddo
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! enddo
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@ -444,23 +436,17 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
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!!$OMP END PARALLEL
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endif
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if(write_tc_integ) then
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open(unit=11, form="unformatted", file='tc_grad_square_ao', action="write")
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do i = 1, ao_num
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do j = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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write(11) tc_grad_square_ao(l,k,j,i)
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enddo
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enddo
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enddo
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enddo
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if(write_tc_integ.and.mpi_master) then
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao', action="write")
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call ezfio_set_work_empty(.False.)
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write(11) tc_grad_square_ao
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close(11)
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call ezfio_set_tc_keywords_io_tc_integ('Read')
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endif
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call wall_time(time1)
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print*, ' Wall time for tc_grad_square_ao = ', time1 - time0
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END_PROVIDER
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END_PROVIDER
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! ---
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@ -17,29 +17,21 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu
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call wall_time(time0)
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if(read_tc_integ) then
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open(unit=11, form="unformatted", file='tc_grad_square_ao_test', action="read")
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do i = 1, ao_num
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do j = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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read(11) tc_grad_square_ao_test(l,k,j,i)
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enddo
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enddo
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enddo
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enddo
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao_test', action="read")
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read(11) tc_grad_square_ao_test
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close(11)
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else
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provide u12sq_j1bsq_test u12_grad1_u12_j1b_grad1_j1b_test grad12_j12_test
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allocate(b_mat(n_points_final_grid,ao_num,ao_num), tmp(ao_num,ao_num,n_points_final_grid))
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b_mat = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, k, ipoint) &
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!$OMP PRIVATE (i, k, ipoint) &
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!$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
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!$OMP DO SCHEDULE (static)
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do i = 1, ao_num
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@ -51,11 +43,11 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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tmp = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (j, l, ipoint) &
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!$OMP PRIVATE (j, l, ipoint) &
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!$OMP SHARED (tmp, ao_num, n_points_final_grid, u12sq_j1bsq_test, u12_grad1_u12_j1b_grad1_j1b_test, grad12_j12_test)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid
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@ -67,23 +59,23 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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tc_grad_square_ao_test = 0.d0
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
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, tmp(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
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, 1.d0, tc_grad_square_ao_test, ao_num*ao_num)
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deallocate(tmp, b_mat)
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call sum_A_At(tc_grad_square_ao_test(1,1,1,1), ao_num*ao_num)
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!do i = 1, ao_num
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! do j = 1, ao_num
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! do k = i, ao_num
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! do l = max(j,k), ao_num
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! tc_grad_square_ao_test(i,j,k,l) = 0.5d0 * (tc_grad_square_ao_test(i,j,k,l) + tc_grad_square_ao_test(k,l,i,j))
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! tc_grad_square_ao_test(k,l,i,j) = tc_grad_square_ao_test(i,j,k,l)
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! end do
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! !if (j.eq.k) then
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! ! do l = j+1, ao_num
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! ! tc_grad_square_ao_test(i,j,k,l) = 0.5d0 * (tc_grad_square_ao_test(i,j,k,l) + tc_grad_square_ao_test(k,l,i,j))
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@ -95,14 +87,14 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu
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! ! tc_grad_square_ao_test(k,l,i,j) = tc_grad_square_ao_test(i,j,k,l)
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! ! enddo
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! !endif
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! enddo
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! enddo
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!enddo
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!tc_grad_square_ao_test = 2.d0 * tc_grad_square_ao_test
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! !$OMP PARALLEL &
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! !$OMP DEFAULT (NONE) &
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! !$OMP PRIVATE (i, j, k, l) &
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! !$OMP PRIVATE (i, j, k, l) &
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! !$OMP SHARED (tc_grad_square_ao_test, ao_num)
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! !$OMP DO SCHEDULE (static)
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! integer :: ii
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@ -121,10 +113,10 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu
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! print *, ' ii =', ii
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! !$OMP END DO
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! !$OMP END PARALLEL
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! !$OMP PARALLEL &
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! !$OMP DEFAULT (NONE) &
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! !$OMP PRIVATE (i, j, k, l) &
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! !$OMP PRIVATE (i, j, k, l) &
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! !$OMP SHARED (tc_grad_square_ao_test, ao_num)
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! !$OMP DO SCHEDULE (static)
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! do j = 1, ao_num
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@ -144,24 +136,18 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu
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endif
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if(write_tc_integ) then
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open(unit=11, form="unformatted", file='tc_grad_square_ao_test', action="write")
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do i = 1, ao_num
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do j = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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write(11) tc_grad_square_ao_test(l,k,j,i)
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enddo
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enddo
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enddo
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enddo
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if(write_tc_integ.and.mpi_master) then
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao_test', action="write")
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call ezfio_set_work_empty(.False.)
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write(11) tc_grad_square_ao_test
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close(11)
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call ezfio_set_tc_keywords_io_tc_integ('Read')
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endif
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call wall_time(time1)
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print*, ' Wall time for tc_grad_square_ao_test = ', time1 - time0
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END_PROVIDER
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END_PROVIDER
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! ---
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@ -189,7 +175,7 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test_ref, (ao_num, ao_num, a
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b_mat = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, k, ipoint) &
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!$OMP PRIVATE (i, k, ipoint) &
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!$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
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!$OMP DO SCHEDULE (static)
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do i = 1, ao_num
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@ -205,7 +191,7 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test_ref, (ao_num, ao_num, a
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tmp = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (j, l, ipoint) &
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!$OMP PRIVATE (j, l, ipoint) &
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!$OMP SHARED (tmp, ao_num, n_points_final_grid, u12sq_j1bsq_test, u12_grad1_u12_j1b_grad1_j1b_test, grad12_j12_test)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid
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@ -226,7 +212,7 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test_ref, (ao_num, ao_num, a
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, k, l) &
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!$OMP PRIVATE (i, j, k, l) &
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!$OMP SHARED (ac_mat, tc_grad_square_ao_test_ref, ao_num)
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!$OMP DO SCHEDULE (static)
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do j = 1, ao_num
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@ -246,7 +232,7 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test_ref, (ao_num, ao_num, a
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call wall_time(time1)
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print*, ' Wall time for tc_grad_square_ao_test_ref = ', time1 - time0
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END_PROVIDER
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END_PROVIDER
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! ---
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@ -276,12 +262,12 @@ BEGIN_PROVIDER [ double precision, u12sq_j1bsq_test, (ao_num, ao_num, n_points_f
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call wall_time(time1)
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print*, ' Wall time for u12sq_j1bsq_test = ', time1 - time0
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END_PROVIDER
|
||||
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
|
||||
@ -328,12 +314,12 @@ BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b_test, (ao_num, ao
|
||||
call wall_time(time1)
|
||||
print*, ' Wall time for u12_grad1_u12_j1b_grad1_j1b_test = ', time1 - time0
|
||||
|
||||
END_PROVIDER
|
||||
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
|
||||
@ -381,7 +367,7 @@ BEGIN_PROVIDER [ double precision, grad12_j12_test, (ao_num, ao_num, n_points_fi
|
||||
call wall_time(time1)
|
||||
print*, ' Wall time for grad12_j12_test = ', time1 - time0
|
||||
|
||||
END_PROVIDER
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
|
@ -36,16 +36,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_
|
||||
|
||||
if(read_tc_integ) then
|
||||
|
||||
open(unit=11, form="unformatted", file='int2_grad1_u12_ao', action="read")
|
||||
do m = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
read(11) int2_grad1_u12_ao(i,j,ipoint,m)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="read")
|
||||
read(11) int2_grad1_u12_ao
|
||||
close(11)
|
||||
|
||||
else
|
||||
@ -89,18 +81,12 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_
|
||||
|
||||
endif
|
||||
|
||||
if(write_tc_integ) then
|
||||
open(unit=11, form="unformatted", file='int2_grad1_u12_ao', action="write")
|
||||
do m = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
write(11) int2_grad1_u12_ao(i,j,ipoint,m)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
if(write_tc_integ.and.mpi_master) then
|
||||
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="write")
|
||||
call ezfio_set_work_empty(.False.)
|
||||
write(11) int2_grad1_u12_ao
|
||||
close(11)
|
||||
call ezfio_set_tc_keywords_io_tc_integ('Read')
|
||||
endif
|
||||
|
||||
call wall_time(time1)
|
||||
|
@ -3,7 +3,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (ao_num, ao_num, n_po
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! int2_grad1_u12_ao_test(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_i(r2) \phi_j(r2)
|
||||
! 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)
|
||||
!
|
||||
@ -15,9 +15,9 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (ao_num, ao_num, n_po
|
||||
! 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,:)
|
||||
! - \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)
|
||||
!
|
||||
!
|
||||
@ -35,25 +35,18 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (ao_num, ao_num, n_po
|
||||
|
||||
if(read_tc_integ) then
|
||||
|
||||
open(unit=11, form="unformatted", file='int2_grad1_u12_ao_test', action="read")
|
||||
do m = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
read(11) int2_grad1_u12_ao_test(i,j,ipoint,m)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao_test', action="read")
|
||||
read(11) int2_grad1_u12_ao_test
|
||||
close(11)
|
||||
|
||||
|
||||
else
|
||||
|
||||
|
||||
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)
|
||||
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)
|
||||
@ -87,24 +80,18 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (ao_num, ao_num, n_po
|
||||
|
||||
endif
|
||||
|
||||
if(write_tc_integ) then
|
||||
open(unit=11, form="unformatted", file='int2_grad1_u12_ao_test', action="write")
|
||||
do m = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
write(11) int2_grad1_u12_ao_test(i,j,ipoint,m)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
if(write_tc_integ.and.mpi_master) then
|
||||
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao_test', action="write")
|
||||
call ezfio_set_work_empty(.False.)
|
||||
write(11) int2_grad1_u12_ao_test
|
||||
close(11)
|
||||
call ezfio_set_tc_keywords_io_tc_integ('Read')
|
||||
endif
|
||||
|
||||
call wall_time(time1)
|
||||
print*, ' Wall time for int2_grad1_u12_ao_test = ', time1 - time0
|
||||
|
||||
END_PROVIDER
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
@ -114,9 +101,9 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_
|
||||
!
|
||||
! 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)
|
||||
! = 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.
|
||||
! This is obtained by integration by parts.
|
||||
!
|
||||
END_DOC
|
||||
|
||||
@ -131,40 +118,32 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_
|
||||
call wall_time(time0)
|
||||
|
||||
if(read_tc_integ) then
|
||||
|
||||
open(unit=11, form="unformatted", file='tc_grad_and_lapl_ao_test', action="read")
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
read(11) tc_grad_and_lapl_ao_test(l,k,j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_and_lapl_ao_test', action="read")
|
||||
read(11) tc_grad_and_lapl_ao_test
|
||||
close(11)
|
||||
|
||||
else
|
||||
|
||||
provide int2_grad1_u12_ao_test
|
||||
|
||||
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 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)
|
||||
!$OMP DO SCHEDULE (static)
|
||||
do i = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
|
||||
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
|
||||
ao_i_r = aos_in_r_array_transp(ipoint,i)
|
||||
ao_k_r = aos_in_r_array_transp(ipoint,k)
|
||||
|
||||
|
||||
b_mat(ipoint,k,i,1) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1))
|
||||
b_mat(ipoint,k,i,2) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2))
|
||||
b_mat(ipoint,k,i,3) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3))
|
||||
@ -173,19 +152,19 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_
|
||||
enddo
|
||||
!$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) &
|
||||
!$OMP PRIVATE (i, j, k, l) &
|
||||
!$OMP SHARED (ac_mat, tc_grad_and_lapl_ao_test, ao_num)
|
||||
!$OMP DO SCHEDULE (static)
|
||||
do j = 1, ao_num
|
||||
@ -199,29 +178,23 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
|
||||
deallocate(ac_mat)
|
||||
|
||||
endif
|
||||
|
||||
if(write_tc_integ) then
|
||||
open(unit=11, form="unformatted", file='tc_grad_and_lapl_ao_test', action="write")
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
write(11) tc_grad_and_lapl_ao_test(l,k,j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
if(write_tc_integ.and.mpi_master) then
|
||||
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_and_lapl_ao_test', action="write")
|
||||
call ezfio_set_work_empty(.False.)
|
||||
write(11) tc_grad_and_lapl_ao_test
|
||||
close(11)
|
||||
call ezfio_set_tc_keywords_io_tc_integ('Read')
|
||||
endif
|
||||
|
||||
call wall_time(time1)
|
||||
print*, ' Wall time for tc_grad_and_lapl_ao_test = ', time1 - time0
|
||||
|
||||
END_PROVIDER
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
|
@ -6,7 +6,7 @@ default: False
|
||||
|
||||
[comp_left_eigv]
|
||||
type: logical
|
||||
doc: If |true|, computes also the left-eigenvector
|
||||
doc: If |true|, computes also the left-eigenvector
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
@ -14,7 +14,7 @@ default: False
|
||||
type: logical
|
||||
doc: If |true|, three-body terms are included
|
||||
interface: ezfio,provider,ocaml
|
||||
default: True
|
||||
default: True
|
||||
|
||||
[pure_three_body_h_tc]
|
||||
type: logical
|
||||
@ -30,13 +30,13 @@ default: False
|
||||
|
||||
[core_tc_op]
|
||||
type: logical
|
||||
doc: If |true|, takes the usual Hamiltonian for core orbitals (assumed to be doubly occupied)
|
||||
doc: If |true|, takes the usual Hamiltonian for core orbitals (assumed to be doubly occupied)
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
[full_tc_h_solver]
|
||||
type: logical
|
||||
doc: If |true|, you diagonalize the full TC H matrix
|
||||
doc: If |true|, you diagonalize the full TC H matrix
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
@ -60,11 +60,11 @@ default: 0.000005
|
||||
|
||||
[thresh_psi_r_norm]
|
||||
type: logical
|
||||
doc: If |true|, you prune the WF to compute the PT1 coef based on the norm. If False, the pruning is done through the amplitude on the right-coefficient.
|
||||
doc: If |true|, you prune the WF to compute the PT1 coef based on the norm. If False, the pruning is done through the amplitude on the right-coefficient.
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
[state_following_tc]
|
||||
[state_following_tc]
|
||||
type: logical
|
||||
doc: If |true|, the states are re-ordered to match the input states
|
||||
default: False
|
||||
@ -78,7 +78,7 @@ default: True
|
||||
|
||||
[symetric_fock_tc]
|
||||
type: logical
|
||||
doc: If |true|, using F+F^t as Fock TC
|
||||
doc: If |true|, using F+F^t as Fock TC
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
@ -126,7 +126,7 @@ default: 1.e-6
|
||||
|
||||
[maxovl_tc]
|
||||
type: logical
|
||||
doc: If |true|, maximize the overlap between orthogonalized left- and right eigenvectors
|
||||
doc: If |true|, maximize the overlap between orthogonalized left- and right eigenvectors
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
@ -152,7 +152,7 @@ default: 0.
|
||||
type: character*(32)
|
||||
doc: Type of TCSCF algorithm used. Possible choices are [Simple | DIIS]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: Simple
|
||||
default: DIIS
|
||||
|
||||
[im_thresh_tcscf]
|
||||
type: Threshold
|
||||
@ -180,21 +180,15 @@ default: 1.e-6
|
||||
|
||||
[var_tc]
|
||||
type: logical
|
||||
doc: If |true|, use VAR-TC
|
||||
doc: If |true|, use VAR-TC
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
[read_tc_integ]
|
||||
type: logical
|
||||
doc: If |true|, read integrals: int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao
|
||||
[io_tc_integ]
|
||||
type: Disk_access
|
||||
doc: Read/Write integrals int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao from/to disk [ Write | Read | None ]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
[write_tc_integ]
|
||||
type: logical
|
||||
doc: If |true|, write integrals: int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
default: None
|
||||
|
||||
[debug_tc_pt2]
|
||||
type: integer
|
||||
|
Loading…
Reference in New Issue
Block a user