mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 11:03:29 +01:00
added charge-harmonizer one-body Jastrow
This commit is contained in:
AbdAmmar
parent
fbcd70db2c
commit
c3c65927ca
@ -7,6 +7,12 @@ BEGIN_PROVIDER [double precision, j1e_val, (n_points_final_grid)]
|
|||||||
integer :: ipoint, i, j, p
|
integer :: ipoint, i, j, p
|
||||||
double precision :: x, y, z, dx, dy, dz, d2
|
double precision :: x, y, z, dx, dy, dz, d2
|
||||||
double precision :: a, c, tmp
|
double precision :: a, c, tmp
|
||||||
|
double precision :: time0, time1
|
||||||
|
|
||||||
|
PROVIDE j1e_type
|
||||||
|
|
||||||
|
call wall_time(time0)
|
||||||
|
print*, ' providing j1e_val ...'
|
||||||
|
|
||||||
if(j1e_type .eq. "none") then
|
if(j1e_type .eq. "none") then
|
||||||
|
|
||||||
@ -46,29 +52,40 @@ BEGIN_PROVIDER [double precision, j1e_val, (n_points_final_grid)]
|
|||||||
|
|
||||||
else
|
else
|
||||||
|
|
||||||
print *, ' Error: Unknown j1e_type = ', j1e_type
|
print *, ' Error in j1e_val: Unknown j1e_type = ', j1e_type
|
||||||
stop
|
stop
|
||||||
|
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
call wall_time(time1)
|
||||||
|
print*, ' Wall time for j1e_val (min) = ', (time1 - time0) / 60.d0
|
||||||
|
call print_memory_usage()
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, j1e_dx, (n_points_final_grid)]
|
BEGIN_PROVIDER [double precision, j1e_gradx, (n_points_final_grid)]
|
||||||
&BEGIN_PROVIDER [double precision, j1e_dy, (n_points_final_grid)]
|
&BEGIN_PROVIDER [double precision, j1e_grady, (n_points_final_grid)]
|
||||||
&BEGIN_PROVIDER [double precision, j1e_dz, (n_points_final_grid)]
|
&BEGIN_PROVIDER [double precision, j1e_gradz, (n_points_final_grid)]
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
integer :: ipoint, i, j, p
|
integer :: ipoint, i, j, p
|
||||||
double precision :: x, y, z, dx, dy, dz, d2
|
double precision :: x, y, z, dx, dy, dz, d2
|
||||||
double precision :: a, c, g, tmp_x, tmp_y, tmp_z
|
double precision :: a, c, g, tmp_x, tmp_y, tmp_z
|
||||||
|
double precision :: time0, time1
|
||||||
|
double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
|
||||||
|
|
||||||
|
PROVIDE j1e_type
|
||||||
|
|
||||||
|
call wall_time(time0)
|
||||||
|
print*, ' providing j1e_grad ...'
|
||||||
|
|
||||||
if(j1e_type .eq. "none") then
|
if(j1e_type .eq. "none") then
|
||||||
|
|
||||||
j1e_dx = 0.d0
|
j1e_gradx = 0.d0
|
||||||
j1e_dy = 0.d0
|
j1e_grady = 0.d0
|
||||||
j1e_dz = 0.d0
|
j1e_gradz = 0.d0
|
||||||
|
|
||||||
elseif(j1e_type .eq. "gauss") then
|
elseif(j1e_type .eq. "gauss") then
|
||||||
|
|
||||||
@ -104,14 +121,105 @@ END_PROVIDER
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
j1e_dx(ipoint) = tmp_x
|
j1e_gradx(ipoint) = 2.d0 * tmp_x
|
||||||
j1e_dy(ipoint) = tmp_y
|
j1e_grady(ipoint) = 2.d0 * tmp_y
|
||||||
j1e_dz(ipoint) = tmp_z
|
j1e_gradz(ipoint) = 2.d0 * tmp_z
|
||||||
|
enddo
|
||||||
|
|
||||||
|
elseif(j1e_type .eq. "charge-harmonizer") then
|
||||||
|
|
||||||
|
! The - sign is in the integral over r2
|
||||||
|
! [(N-1)/2N] x \sum_{\mu,\nu} P_{\mu,\nu} \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_\mu(r2) \phi_nu(r2)
|
||||||
|
|
||||||
|
PROVIDE elec_alpha_num elec_beta_num elec_num
|
||||||
|
PROVIDE mo_coef
|
||||||
|
PROVIDE int2_grad1_u2b_ao
|
||||||
|
|
||||||
|
allocate(Pa(ao_num,ao_num), Pb(ao_num,ao_num), Pt(ao_num,ao_num))
|
||||||
|
|
||||||
|
call dgemm( 'N', 'T', ao_num, ao_num, elec_alpha_num, 1.d0 &
|
||||||
|
, mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
|
||||||
|
, 0.d0, Pa, size(Pa, 1))
|
||||||
|
|
||||||
|
if(elec_alpha_num .eq. elec_beta_num) then
|
||||||
|
Pb = Pa
|
||||||
|
else
|
||||||
|
call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0 &
|
||||||
|
, mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
|
||||||
|
, 0.d0, Pb, size(Pb, 1))
|
||||||
|
endif
|
||||||
|
Pt = Pa + Pb
|
||||||
|
|
||||||
|
g = 0.5d0 * (dble(elec_num) - 1.d0) / dble(elec_num)
|
||||||
|
|
||||||
|
call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2b_ao(1,1,1,1), ao_num*ao_num, Pt, 1, 0.d0, j1e_gradx, 1)
|
||||||
|
call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2b_ao(1,1,1,2), ao_num*ao_num, Pt, 1, 0.d0, j1e_grady, 1)
|
||||||
|
call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2b_ao(1,1,1,3), ao_num*ao_num, Pt, 1, 0.d0, j1e_gradz, 1)
|
||||||
|
|
||||||
|
deallocate(Pa, Pb, Pt)
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
print *, ' Error in j1e_grad: Unknown j1e_type = ', j1e_type
|
||||||
|
stop
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
call wall_time(time1)
|
||||||
|
print*, ' Wall time for j1e_grad (min) = ', (time1 - time0) / 60.d0
|
||||||
|
call print_memory_usage()
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, j1e_lapl, (n_points_final_grid)]
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: ipoint, i, j, p
|
||||||
|
double precision :: x, y, z, dx, dy, dz, d2
|
||||||
|
double precision :: a, c, g, tmp
|
||||||
|
|
||||||
|
if(j1e_type .eq. "none") then
|
||||||
|
|
||||||
|
j1e_lapl = 0.d0
|
||||||
|
|
||||||
|
elseif(j1e_type .eq. "gauss") then
|
||||||
|
|
||||||
|
! - \sum_{A} (r - R_A) \sum_p c_{p_A} \exp(-\alpha_{p_A} (r - R_A)^2)
|
||||||
|
|
||||||
|
PROVIDE j1e_size j1e_coef j1e_expo
|
||||||
|
|
||||||
|
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 = 0.d0
|
||||||
|
do j = 1, nucl_num
|
||||||
|
|
||||||
|
dx = x - nucl_coord(j,1)
|
||||||
|
dy = y - nucl_coord(j,2)
|
||||||
|
dz = z - nucl_coord(j,3)
|
||||||
|
d2 = dx*dx + dy*dy + dz*dz
|
||||||
|
|
||||||
|
do p = 1, j1e_size
|
||||||
|
|
||||||
|
c = j1e_coef(p,j)
|
||||||
|
a = j1e_expo(p,j)
|
||||||
|
g = c * a * dexp(-a*d2)
|
||||||
|
|
||||||
|
tmp = tmp + (2.d0 * a * d2 - 3.d0) * g
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
j1e_lapl(ipoint) = tmp
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
else
|
else
|
||||||
|
|
||||||
print *, ' Error: Unknown j1e_type = ', j1e_type
|
print *, ' Error in j1e_lapl: Unknown j1e_type = ', j1e_type
|
||||||
stop
|
stop
|
||||||
|
|
||||||
endif
|
endif
|
||||||
@ -120,4 +228,3 @@ END_PROVIDER
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
181
plugins/local/non_h_ints_mu/jast_1e_utils.irp.f
Normal file
181
plugins/local/non_h_ints_mu/jast_1e_utils.irp.f
Normal file
@ -0,0 +1,181 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_final_grid, 3)]
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
!
|
||||||
|
! int2_grad1_u2b_ao(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J_2b(r1,r2)] \phi_i(r2) \phi_j(r2)
|
||||||
|
!
|
||||||
|
! where r1 = r(ipoint)
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: ipoint, i, j, m, jpoint
|
||||||
|
double precision :: time0, time1
|
||||||
|
double precision :: x, y, z, r2
|
||||||
|
double precision :: dx, dy, dz
|
||||||
|
double precision :: tmp_ct
|
||||||
|
double precision :: tmp0, tmp1, tmp2
|
||||||
|
double precision :: tmp0_x, tmp0_y, tmp0_z
|
||||||
|
double precision :: tmp1_x, tmp1_y, tmp1_z
|
||||||
|
|
||||||
|
PROVIDE j2e_type
|
||||||
|
|
||||||
|
call wall_time(time0)
|
||||||
|
|
||||||
|
print*, ' providing int2_grad1_u2b_ao ...'
|
||||||
|
|
||||||
|
if(tc_integ_type .eq. "numeric") then
|
||||||
|
|
||||||
|
! TODO combine 1shot & int2_grad1_u12_ao_num
|
||||||
|
|
||||||
|
PROVIDE int2_grad1_u12_ao_num
|
||||||
|
int2_grad1_u2b_ao = int2_grad1_u12_ao_num
|
||||||
|
|
||||||
|
!PROVIDE int2_grad1_u12_ao_num_1shot
|
||||||
|
!int2_grad1_u2b_ao = int2_grad1_u12_ao_num_1shot
|
||||||
|
|
||||||
|
elseif(tc_integ_type .eq. "semi-analytic") then
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
if((j2e_type .eq. "rs-dft") .and. (env_type .eq. "none")) then
|
||||||
|
|
||||||
|
PROVIDE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
|
||||||
|
|
||||||
|
int2_grad1_u2b_ao = 0.d0
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (ipoint, i, j, x, y, z, tmp1) &
|
||||||
|
!$OMP SHARED ( ao_num, n_points_final_grid, final_grid_points &
|
||||||
|
!$OMP , v_ij_erf_rk_cst_mu, x_v_ij_erf_rk_cst_mu, int2_grad1_u2b_ao)
|
||||||
|
!$OMP DO SCHEDULE (static)
|
||||||
|
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_u2b_ao(i,j,ipoint,1) = 0.5d0 * (tmp1 * x - x_v_ij_erf_rk_cst_mu(i,j,ipoint,1))
|
||||||
|
int2_grad1_u2b_ao(i,j,ipoint,2) = 0.5d0 * (tmp1 * y - x_v_ij_erf_rk_cst_mu(i,j,ipoint,2))
|
||||||
|
int2_grad1_u2b_ao(i,j,ipoint,3) = 0.5d0 * (tmp1 * z - x_v_ij_erf_rk_cst_mu(i,j,ipoint,3))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "prod-gauss")) then
|
||||||
|
|
||||||
|
PROVIDE env_type env_val env_grad
|
||||||
|
PROVIDE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env
|
||||||
|
|
||||||
|
int2_grad1_u2b_ao = 0.d0
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (ipoint, i, j, x, y, z, tmp0, tmp1, tmp2, tmp0_x, tmp0_y, tmp0_z) &
|
||||||
|
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, env_val, env_grad, &
|
||||||
|
!$OMP v_ij_erf_rk_cst_mu_env, v_ij_u_cst_mu_env_an, x_v_ij_erf_rk_cst_mu_env, int2_grad1_u2b_ao)
|
||||||
|
!$OMP DO SCHEDULE (static)
|
||||||
|
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 * env_val(ipoint)
|
||||||
|
tmp0_x = env_grad(1,ipoint)
|
||||||
|
tmp0_y = env_grad(2,ipoint)
|
||||||
|
tmp0_z = env_grad(3,ipoint)
|
||||||
|
do j = 1, ao_num
|
||||||
|
do i = 1, ao_num
|
||||||
|
tmp1 = tmp0 * v_ij_erf_rk_cst_mu_env(i,j,ipoint)
|
||||||
|
tmp2 = v_ij_u_cst_mu_env_an(i,j,ipoint)
|
||||||
|
int2_grad1_u2b_ao(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,1) - tmp2 * tmp0_x
|
||||||
|
int2_grad1_u2b_ao(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,2) - tmp2 * tmp0_y
|
||||||
|
int2_grad1_u2b_ao(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,3) - tmp2 * tmp0_z
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "sum-gauss")) then
|
||||||
|
|
||||||
|
PROVIDE mu_erf
|
||||||
|
PROVIDE env_type env_val env_grad
|
||||||
|
PROVIDE Ir2_rsdft_long_Du_0 Ir2_rsdft_long_Du_x Ir2_rsdft_long_Du_y Ir2_rsdft_long_Du_z Ir2_rsdft_long_Du_2
|
||||||
|
PROVIDE Ir2_rsdft_gauss_Du
|
||||||
|
|
||||||
|
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
|
||||||
|
|
||||||
|
int2_grad1_u2b_ao = 0.d0
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, &
|
||||||
|
!$OMP tmp0_x, tmp0_y, tmp0_z, tmp1_x, tmp1_y, tmp1_z) &
|
||||||
|
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
|
||||||
|
!$OMP tmp_ct, env_val, env_grad, Ir2_rsdft_long_Du_0, &
|
||||||
|
!$OMP Ir2_rsdft_long_Du_x, Ir2_rsdft_long_Du_y, &
|
||||||
|
!$OMP Ir2_rsdft_long_Du_z, Ir2_rsdft_gauss_Du, &
|
||||||
|
!$OMP Ir2_rsdft_long_Du_2, int2_grad1_u2b_ao)
|
||||||
|
!$OMP DO SCHEDULE (static)
|
||||||
|
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)
|
||||||
|
r2 = x*x + y*y + z*z
|
||||||
|
|
||||||
|
dx = env_grad(1,ipoint)
|
||||||
|
dy = env_grad(2,ipoint)
|
||||||
|
dz = env_grad(3,ipoint)
|
||||||
|
|
||||||
|
tmp0_x = 0.5d0 * (env_val(ipoint) * x + r2 * dx)
|
||||||
|
tmp0_y = 0.5d0 * (env_val(ipoint) * y + r2 * dy)
|
||||||
|
tmp0_z = 0.5d0 * (env_val(ipoint) * z + r2 * dz)
|
||||||
|
|
||||||
|
tmp1 = 0.5d0 * env_val(ipoint)
|
||||||
|
|
||||||
|
tmp1_x = tmp_ct * dx
|
||||||
|
tmp1_y = tmp_ct * dy
|
||||||
|
tmp1_z = tmp_ct * dz
|
||||||
|
|
||||||
|
do j = 1, ao_num
|
||||||
|
do i = 1, ao_num
|
||||||
|
|
||||||
|
tmp2 = 0.5d0 * Ir2_rsdft_long_Du_2(i,j,ipoint) - x * Ir2_rsdft_long_Du_x(i,j,ipoint) - y * Ir2_rsdft_long_Du_y(i,j,ipoint) - z * Ir2_rsdft_long_Du_z(i,j,ipoint)
|
||||||
|
|
||||||
|
int2_grad1_u2b_ao(i,j,ipoint,1) = -Ir2_rsdft_long_Du_0(i,j,ipoint) * tmp0_x + tmp1 * Ir2_rsdft_long_Du_x(i,j,ipoint) - dx * tmp2 + tmp1_x * Ir2_rsdft_gauss_Du(i,j,ipoint)
|
||||||
|
int2_grad1_u2b_ao(i,j,ipoint,2) = -Ir2_rsdft_long_Du_0(i,j,ipoint) * tmp0_y + tmp1 * Ir2_rsdft_long_Du_y(i,j,ipoint) - dy * tmp2 + tmp1_y * Ir2_rsdft_gauss_Du(i,j,ipoint)
|
||||||
|
int2_grad1_u2b_ao(i,j,ipoint,3) = -Ir2_rsdft_long_Du_0(i,j,ipoint) * tmp0_z + tmp1 * Ir2_rsdft_long_Du_z(i,j,ipoint) - dz * tmp2 + tmp1_z * Ir2_rsdft_gauss_Du(i,j,ipoint)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
print *, ' Error in int2_grad1_u2b_ao: Unknown Jastrow'
|
||||||
|
stop
|
||||||
|
|
||||||
|
endif ! j2e_type
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
write(*, '(A, A, A)') ' Error: The integration type ', trim(tc_integ_type), ' has not been implemented yet'
|
||||||
|
stop
|
||||||
|
|
||||||
|
endif ! tc_integ_type
|
||||||
|
|
||||||
|
call wall_time(time1)
|
||||||
|
print*, ' wall time for int2_grad1_u2b_ao (min) =', (time1-time0)/60.d0
|
||||||
|
call print_memory_usage()
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
@ -119,8 +119,6 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
|
|||||||
!$OMP END DO
|
!$OMP END DO
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
FREE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env
|
|
||||||
|
|
||||||
elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "sum-gauss")) then
|
elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "sum-gauss")) then
|
||||||
|
|
||||||
PROVIDE mu_erf
|
PROVIDE mu_erf
|
||||||
@ -190,7 +188,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
|
|||||||
|
|
||||||
PROVIDE elec_num
|
PROVIDE elec_num
|
||||||
PROVIDE ao_overlap
|
PROVIDE ao_overlap
|
||||||
PROVIDE j1e_dx j1e_dy j1e_dz
|
PROVIDE j1e_gradx j1e_grady j1e_gradz
|
||||||
|
|
||||||
tmp_ct = 1.d0 / (dble(elec_num) - 1.d0)
|
tmp_ct = 1.d0 / (dble(elec_num) - 1.d0)
|
||||||
|
|
||||||
@ -198,12 +196,12 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
|
|||||||
!$OMP DEFAULT (NONE) &
|
!$OMP DEFAULT (NONE) &
|
||||||
!$OMP PRIVATE (ipoint, i, j, tmp0_x, tmp0_y, tmp0_z) &
|
!$OMP PRIVATE (ipoint, i, j, tmp0_x, tmp0_y, tmp0_z) &
|
||||||
!$OMP SHARED (ao_num, n_points_final_grid, tmp_ct, &
|
!$OMP SHARED (ao_num, n_points_final_grid, tmp_ct, &
|
||||||
!$OMP j1e_dx, j1e_dy, j1e_dz, ao_overlap, int2_grad1_u12_ao)
|
!$OMP j1e_gradx, j1e_grady, j1e_gradz, ao_overlap, int2_grad1_u12_ao)
|
||||||
!$OMP DO SCHEDULE (static)
|
!$OMP DO SCHEDULE (static)
|
||||||
do ipoint = 1, n_points_final_grid
|
do ipoint = 1, n_points_final_grid
|
||||||
tmp0_x = tmp_ct * j1e_dx(ipoint)
|
tmp0_x = tmp_ct * j1e_gradx(ipoint)
|
||||||
tmp0_y = tmp_ct * j1e_dy(ipoint)
|
tmp0_y = tmp_ct * j1e_grady(ipoint)
|
||||||
tmp0_z = tmp_ct * j1e_dz(ipoint)
|
tmp0_z = tmp_ct * j1e_gradz(ipoint)
|
||||||
do j = 1, ao_num
|
do j = 1, ao_num
|
||||||
do i = 1, ao_num
|
do i = 1, ao_num
|
||||||
int2_grad1_u12_ao(i,j,ipoint,1) = int2_grad1_u12_ao(i,j,ipoint,1) + tmp0_x * ao_overlap(i,j)
|
int2_grad1_u12_ao(i,j,ipoint,1) = int2_grad1_u12_ao(i,j,ipoint,1) + tmp0_x * ao_overlap(i,j)
|
||||||
@ -217,7 +215,13 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
|
|||||||
|
|
||||||
else
|
else
|
||||||
|
|
||||||
FREE Ir2_rsdft_long_Du_0 Ir2_rsdft_long_Du_x Ir2_rsdft_long_Du_y Ir2_rsdft_long_Du_z Ir2_rsdft_gauss_Du Ir2_rsdft_long_Du_2
|
if((j2e_type .eq. "rs-dft") .and. (env_type .eq. "none")) then
|
||||||
|
FREE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
|
||||||
|
elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "prod-gauss")) then
|
||||||
|
FREE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env
|
||||||
|
elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "sum-gauss")) then
|
||||||
|
FREE Ir2_rsdft_long_Du_0 Ir2_rsdft_long_Du_x Ir2_rsdft_long_Du_y Ir2_rsdft_long_Du_z Ir2_rsdft_gauss_Du Ir2_rsdft_long_Du_2
|
||||||
|
endif
|
||||||
|
|
||||||
endif ! j1e_type
|
endif ! j1e_type
|
||||||
|
|
||||||
@ -519,7 +523,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
|
|||||||
|
|
||||||
PROVIDE elec_num
|
PROVIDE elec_num
|
||||||
PROVIDE ao_overlap
|
PROVIDE ao_overlap
|
||||||
PROVIDE j1e_dx j1e_dy j1e_dz
|
PROVIDE j1e_gradx j1e_grady j1e_gradz
|
||||||
|
|
||||||
tmp_ct1 = 1.0d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
|
tmp_ct1 = 1.0d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
|
||||||
tmp_ct2 = 1.0d0 / (dble(elec_num) - 1.d0)
|
tmp_ct2 = 1.0d0 / (dble(elec_num) - 1.d0)
|
||||||
@ -531,7 +535,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
|
|||||||
!$OMP tmp0_x, tmp0_y, tmp0_z) &
|
!$OMP tmp0_x, tmp0_y, tmp0_z) &
|
||||||
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
|
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
|
||||||
!$OMP tmp_ct1, tmp_ct2, env_val, env_grad, &
|
!$OMP tmp_ct1, tmp_ct2, env_val, env_grad, &
|
||||||
!$OMP j1e_dx, j1e_dy, j1e_dz, &
|
!$OMP j1e_gradx, j1e_grady, j1e_gradz, &
|
||||||
!$OMP Ir2_rsdft_long_Du_0, Ir2_rsdft_long_Du_2, &
|
!$OMP Ir2_rsdft_long_Du_0, Ir2_rsdft_long_Du_2, &
|
||||||
!$OMP Ir2_rsdft_long_Du_x, Ir2_rsdft_long_Du_y, &
|
!$OMP Ir2_rsdft_long_Du_x, Ir2_rsdft_long_Du_y, &
|
||||||
!$OMP Ir2_rsdft_long_Du_z, Ir2_rsdft_gauss_Du, &
|
!$OMP Ir2_rsdft_long_Du_z, Ir2_rsdft_gauss_Du, &
|
||||||
@ -548,9 +552,9 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
|
|||||||
dy1 = env_grad(2,ipoint)
|
dy1 = env_grad(2,ipoint)
|
||||||
dz1 = env_grad(3,ipoint)
|
dz1 = env_grad(3,ipoint)
|
||||||
|
|
||||||
dx2 = j1e_dx(ipoint)
|
dx2 = j1e_gradx(ipoint)
|
||||||
dy2 = j1e_dy(ipoint)
|
dy2 = j1e_grady(ipoint)
|
||||||
dz2 = j1e_dz(ipoint)
|
dz2 = j1e_gradz(ipoint)
|
||||||
|
|
||||||
dr12 = dx1*dx2 + dy1*dy2 + dz1*dz2
|
dr12 = dx1*dx2 + dy1*dy2 + dz1*dz2
|
||||||
|
|
||||||
|
|||||||
@ -26,28 +26,33 @@ program test_non_h
|
|||||||
|
|
||||||
!call test_v_ij_u_cst_mu_env_an()
|
!call test_v_ij_u_cst_mu_env_an()
|
||||||
|
|
||||||
call test_int2_grad1_u12_square_ao()
|
!call test_int2_grad1_u12_square_ao()
|
||||||
call test_int2_grad1_u12_ao()
|
!call test_int2_grad1_u12_ao()
|
||||||
|
|
||||||
|
call test_j1e_grad()
|
||||||
end
|
end
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
subroutine routine_fit
|
subroutine routine_fit
|
||||||
implicit none
|
|
||||||
integer :: i,nx
|
implicit none
|
||||||
double precision :: dx,xmax,x,j_mu,j_mu_F_x_j,j_mu_fit_gauss
|
integer :: i,nx
|
||||||
nx = 500
|
double precision :: dx,xmax,x,j_mu,j_mu_F_x_j,j_mu_fit_gauss
|
||||||
xmax = 5.d0
|
|
||||||
dx = xmax/dble(nx)
|
nx = 500
|
||||||
x = 0.d0
|
xmax = 5.d0
|
||||||
print*,'coucou',mu_erf
|
dx = xmax/dble(nx)
|
||||||
do i = 1, nx
|
x = 0.d0
|
||||||
write(33,'(100(F16.10,X))') x,j_mu(x),j_mu_F_x_j(x),j_mu_fit_gauss(x)
|
print*,'coucou',mu_erf
|
||||||
x += dx
|
do i = 1, nx
|
||||||
enddo
|
write(33,'(100(F16.10,X))') x,j_mu(x),j_mu_F_x_j(x),j_mu_fit_gauss(x)
|
||||||
|
x += dx
|
||||||
|
enddo
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
subroutine test_ipp()
|
subroutine test_ipp()
|
||||||
|
|
||||||
@ -561,7 +566,7 @@ subroutine test_int2_grad1_u12_square_ao()
|
|||||||
print*, ' accuracy(%) = ', 100.d0 * accu / norm
|
print*, ' accuracy(%) = ', 100.d0 * accu / norm
|
||||||
|
|
||||||
return
|
return
|
||||||
end subroutine test_int2_grad1_u12_square_ao
|
end
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
@ -605,7 +610,108 @@ subroutine test_int2_grad1_u12_ao()
|
|||||||
print*, ' accuracy(%) = ', 100.d0 * accu / norm
|
print*, ' accuracy(%) = ', 100.d0 * accu / norm
|
||||||
|
|
||||||
return
|
return
|
||||||
end subroutine test_int2_grad1_u12_ao
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine test_j1e_grad()
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: i, j, ipoint
|
||||||
|
double precision :: g
|
||||||
|
double precision :: x_loops, x_dgemm, diff, thr, accu, norm
|
||||||
|
double precision, allocatable :: pa(:,:), Pb(:,:), Pt(:,:)
|
||||||
|
double precision, allocatable :: x(:), y(:), z(:)
|
||||||
|
|
||||||
|
PROVIDE int2_grad1_u2b_ao
|
||||||
|
PROVIDE mo_coef
|
||||||
|
|
||||||
|
allocate(Pa(ao_num,ao_num), Pb(ao_num,ao_num), Pt(ao_num,ao_num))
|
||||||
|
|
||||||
|
call dgemm( 'N', 'T', ao_num, ao_num, elec_alpha_num, 1.d0 &
|
||||||
|
, mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
|
||||||
|
, 0.d0, Pa, size(Pa, 1))
|
||||||
|
|
||||||
|
if(elec_alpha_num .eq. elec_beta_num) then
|
||||||
|
Pb = Pa
|
||||||
|
else
|
||||||
|
call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0 &
|
||||||
|
, mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
|
||||||
|
, 0.d0, Pb, size(Pb, 1))
|
||||||
|
endif
|
||||||
|
Pt = Pa + Pa
|
||||||
|
|
||||||
|
|
||||||
|
g = 0.5d0 * (dble(elec_num) - 1.d0) / dble(elec_num)
|
||||||
|
|
||||||
|
allocate(x(n_points_final_grid), y(n_points_final_grid), z(n_points_final_grid))
|
||||||
|
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
x(ipoint) = 0.d0
|
||||||
|
y(ipoint) = 0.d0
|
||||||
|
z(ipoint) = 0.d0
|
||||||
|
do i = 1, ao_num
|
||||||
|
do j = 1, ao_num
|
||||||
|
x(ipoint) = x(ipoint) + g * Pt(i,j) * int2_grad1_u2b_ao(i,j,ipoint,1)
|
||||||
|
y(ipoint) = y(ipoint) + g * Pt(i,j) * int2_grad1_u2b_ao(i,j,ipoint,2)
|
||||||
|
z(ipoint) = z(ipoint) + g * Pt(i,j) * int2_grad1_u2b_ao(i,j,ipoint,3)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
deallocate(Pa, Pb, Pt)
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
thr = 1d-10
|
||||||
|
norm = 0.d0
|
||||||
|
accu = 0.d0
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
|
||||||
|
x_loops = x (ipoint)
|
||||||
|
x_dgemm = j1e_gradx(ipoint)
|
||||||
|
diff = dabs(x_loops - x_dgemm)
|
||||||
|
if(diff .gt. thr) then
|
||||||
|
print *, ' problem in j1e_gradx on:', ipoint
|
||||||
|
print *, ' loops :', x_loops
|
||||||
|
print *, ' dgemm :', x_dgemm
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
accu += diff
|
||||||
|
norm += dabs(x_loops)
|
||||||
|
|
||||||
|
x_loops = y (ipoint)
|
||||||
|
x_dgemm = j1e_grady(ipoint)
|
||||||
|
diff = dabs(x_loops - x_dgemm)
|
||||||
|
if(diff .gt. thr) then
|
||||||
|
print *, ' problem in j1e_grady on:', ipoint
|
||||||
|
print *, ' loops :', x_loops
|
||||||
|
print *, ' dgemm :', x_dgemm
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
accu += diff
|
||||||
|
norm += dabs(x_loops)
|
||||||
|
|
||||||
|
x_loops = z (ipoint)
|
||||||
|
x_dgemm = j1e_gradz(ipoint)
|
||||||
|
diff = dabs(x_loops - x_dgemm)
|
||||||
|
if(diff .gt. thr) then
|
||||||
|
print *, ' problem in j1e_gradz on:', ipoint
|
||||||
|
print *, ' loops :', x_loops
|
||||||
|
print *, ' dgemm :', x_dgemm
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
accu += diff
|
||||||
|
norm += dabs(x_loops)
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
deallocate(x, y, z)
|
||||||
|
|
||||||
|
print*, ' accuracy(%) = ', 100.d0 * accu / norm
|
||||||
|
|
||||||
|
return
|
||||||
|
end
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user