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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-20 17:53:25 +02:00

added fit 1e-Jastrow on AOs

This commit is contained in:
AbdAmmar 2024-01-16 23:10:44 +01:00
parent e163f94aeb
commit 430606a617
9 changed files with 405 additions and 157 deletions

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@ -89,6 +89,12 @@ doc: linear coef of functions in 1e-Jastrow
interface: ezfio
size: (jastrow.j1e_size,nuclei.nucl_num)
[j1e_coef_ao]
type: double precision
doc: coefficients of the 1-body Jastrow in AOs
interface: ezfio
size: (nuclei.nucl_num)
[j1e_expo]
type: double precision
doc: exponenets of functions in 1e-Jastrow

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@ -9,7 +9,7 @@ The main keywords are:
## j2e_type Options
1. **none:** No 2e-Jastrow is used.
1. **None:** No 2e-Jastrow is used.
2. **Mu:** 2e-Jastrow inspired by Range Separated Density Functional Theory. It has the following shape:
<p align="center">
@ -28,7 +28,7 @@ The 2-electron Jastrow is multiplied by an envelope \(v\):
<img src="https://latex.codecogs.com/png.image?%5Cinline%20%5Clarge%20%5Cdpi%7B200%7D%5Cbg%7Bwhite%7D%5Ctau=%5Cfrac%7B1%7D%7B2%7D%5Csum_%7Bi,j%5Cneq%20i%7Du(%5Cmathbf%7Br%7D_i,%5Cmathbf%7Br%7D_j)%5C,v(%5Cmathbf%7Br%7D_i)%5C,v(%5Cmathbf%7Br%7D_j)">
</p>
- if `env_type` is **none**: No envelope is used.
- if `env_type` is **None**: No envelope is used.
- if `env_type` is **Prod_Gauss**:
<p align="center">
@ -50,7 +50,7 @@ The 1-electron Jastrow used is:
<img src="https://latex.codecogs.com/png.image?%5Cinline%20%5Clarge%20%5Cdpi%7B200%7D%5Cbg%7Bwhite%7D%5Ctau=%5Csum_i%20u_%7B1e%7D(%5Cmathbf%7Br%7D_i)">
</p>
- if `j1e_type` is **none**: No one-electron Jastrow is used.
- if `j1e_type` is **None**: No one-electron Jastrow is used.
- if `j1e_type` is **Gauss**: We use
<p align="center">
@ -65,4 +65,5 @@ are defined by the tables `j1e_coef` and `j1e_expo`, respectively.
<img src="https://latex.codecogs.com/png.image?%5Cinline%20%5Clarge%20%5Cdpi%7B200%7D%5Cbg%7Bwhite%7Du_%7B1e%7D(%5Cmathbf%7Br%7D_1)=-%5Cfrac%7BN-1%7D%7B2N%7D%5C,%5Csum_%7B%5Csigma%7D%5C,%5Cint%20d%5Cmathbf%7Br%7D_2%5C,%5Crho%5E%7B%5Csigma%7D(%5Cmathbf%7Br%7D_2)%5C,u_%7B2e%7D(%5Cmathbf%7Br%7D_1,%5Cmathbf%7Br%7D_2)">
</p>
- if `j1e_type` is **Charge_Harmonizer_AO**: The one-electron Jastrow factor **Charge_Harmonizer** is fitted by the atomic orbitals

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@ -7,7 +7,11 @@ BEGIN_PROVIDER [integer, List_env1s_size]
PROVIDE env_type
if(env_type .eq. "Prod_Gauss") then
if(env_type .eq. "None") then
List_env1s_size = 1
elseif(env_type .eq. "Prod_Gauss") then
List_env1s_size = 2**nucl_num
@ -63,11 +67,17 @@ END_PROVIDER
provide env_type env_expo env_coef
List_env1s_coef = 0.d0
List_env1s_expo = 0.d0
List_env1s_cent = 0.d0
if(env_type .eq. "None") then
if(env_type .eq. "Prod_Gauss") then
List_env1s_coef( 1) = 1.d0
List_env1s_expo( 1) = 0.d0
List_env1s_cent(1:3,1) = 0.d0
elseif(env_type .eq. "Prod_Gauss") then
List_env1s_coef = 0.d0
List_env1s_expo = 0.d0
List_env1s_cent = 0.d0
do i = 1, List_env1s_size
@ -150,7 +160,11 @@ BEGIN_PROVIDER [integer, List_env1s_square_size]
implicit none
double precision :: tmp
if(env_type .eq. "Prod_Gauss") then
if(env_type .eq. "None") then
List_env1s_square_size = 1
elseif(env_type .eq. "Prod_Gauss") then
List_env1s_square_size = 3**nucl_num
@ -220,11 +234,17 @@ END_PROVIDER
provide env_type env_expo env_coef
List_env1s_square_coef = 0.d0
List_env1s_square_expo = 0.d0
List_env1s_square_cent = 0.d0
if(env_type .eq. "None") then
if(env_type .eq. "Prod_Gauss") then
List_env1s_square_coef( 1) = 1.d0
List_env1s_square_expo( 1) = 0.d0
List_env1s_square_cent(1:3,1) = 0.d0
elseif(env_type .eq. "Prod_Gauss") then
List_env1s_square_coef = 0.d0
List_env1s_square_expo = 0.d0
List_env1s_square_cent = 0.d0
do i = 1, List_env1s_square_size

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@ -75,6 +75,7 @@ END_PROVIDER
double precision :: a, c, g, tmp_x, tmp_y, tmp_z
double precision :: time0, time1
double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
double precision, allocatable :: coef_fit(:)
PROVIDE j1e_type
@ -133,7 +134,7 @@ END_PROVIDER
PROVIDE elec_alpha_num elec_beta_num elec_num
PROVIDE mo_coef
PROVIDE int2_grad1_u2b_ao
PROVIDE int2_grad1_u2e_ao
allocate(Pa(ao_num,ao_num), Pb(ao_num,ao_num), Pt(ao_num,ao_num))
@ -152,12 +153,59 @@ END_PROVIDER
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)
call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2e_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_u2e_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_u2e_ao(1,1,1,3), ao_num*ao_num, Pt, 1, 0.d0, j1e_gradz, 1)
FREE int2_grad1_u2e_ao
deallocate(Pa, Pb, Pt)
elseif(j1e_type .eq. "Charge_Harmonizer_AO") then
! \grad_1 \sum_{\eta} C_{\eta} \chi_{\eta}
! where
! \chi_{\eta} are the AOs
! C_{\eta} are fitted to mimic (j1e_type .eq. "Charge_Harmonizer")
!
! The - sign is in the parameters C_{\eta}
PROVIDE aos_grad_in_r_array
allocate(coef_fit(ao_num))
call get_j1e_coef_fit_ao(ao_num, coef_fit)
call ezfio_set_jastrow_j1e_coef_ao(coef_fit)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, ipoint, tmp_x, tmp_y, tmp_z, &
!$OMP c) &
!$OMP SHARED (n_points_final_grid, ao_num, &
!$OMP aos_grad_in_r_array, coef_fit, &
!$OMP j1e_gradx, j1e_grady, j1e_gradz)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
tmp_x = 0.d0
tmp_y = 0.d0
tmp_z = 0.d0
do i = 1, ao_num
c = coef_fit(i)
tmp_x = tmp_x + c * aos_grad_in_r_array(i,ipoint,1)
tmp_y = tmp_y + c * aos_grad_in_r_array(i,ipoint,2)
tmp_z = tmp_z + c * aos_grad_in_r_array(i,ipoint,3)
enddo
j1e_gradx(ipoint) = tmp_x
j1e_grady(ipoint) = tmp_y
j1e_gradz(ipoint) = tmp_z
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(coef_fit)
else
print *, ' Error in j1e_grad: Unknown j1e_type = ', j1e_type

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@ -1,11 +1,106 @@
! ---
BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_PROVIDER [double precision, int2_u2e_ao, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int2_grad1_u2b_ao(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J_2b(r1,r2)] \phi_i(r2) \phi_j(r2)
! int2_u2e_ao(i,j,ipoint,:) = \int dr2 J_2e(r1,r2) \phi_i(r2) \phi_j(r2)
!
! where r1 = r(ipoint)
!
END_DOC
implicit none
integer :: ipoint, i, j, 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, tmp3
PROVIDE j2e_type
PROVIDE Env_type
call wall_time(time0)
print*, ' providing int2_u2e_ao ...'
if(tc_integ_type .eq. "semi-analytic") then
if( (j2e_type .eq. "Mu") .and. &
( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
PROVIDE mu_erf
PROVIDE env_type env_val
PROVIDE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
PROVIDE Ir2_Mu_gauss_Du
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, &
!$OMP tmp0, tmp1, tmp2, tmp3) &
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
!$OMP tmp_ct, env_val, Ir2_Mu_long_Du_0, &
!$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
!$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
!$OMP Ir2_Mu_long_Du_2, int2_u2e_ao)
!$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 = x * env_val(ipoint)
dy = y * env_val(ipoint)
dz = z * env_val(ipoint)
tmp1 = 0.5d0 * env_val(ipoint)
tmp0 = tmp1 * r2
tmp3 = tmp_ct * env_val(ipoint)
do j = 1, ao_num
do i = 1, ao_num
tmp2 = tmp1 * Ir2_Mu_long_Du_2(i,j,ipoint) - dx * Ir2_Mu_long_Du_x(i,j,ipoint) - dy * Ir2_Mu_long_Du_y(i,j,ipoint) - dz * Ir2_Mu_long_Du_z(i,j,ipoint)
int2_u2e_ao(i,j,ipoint) = tmp0 * Ir2_Mu_long_Du_0(i,j,ipoint) + tmp2 - tmp3 * Ir2_Mu_gauss_Du(i,j,ipoint)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
else
print *, ' Error in int2_u2e_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_u2e_ao (min) =', (time1-time0)/60.d0
call print_memory_usage()
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, int2_grad1_u2e_ao, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_DOC
!
! int2_grad1_u2e_ao(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J_2e(r1,r2)] \phi_i(r2) \phi_j(r2)
!
! where r1 = r(ipoint)
!
@ -22,35 +117,23 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f
double precision :: tmp1_x, tmp1_y, tmp1_z
PROVIDE j2e_type
PROVIDE Env_type
call wall_time(time0)
print*, ' providing int2_grad1_u2e_ao ...'
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(tc_integ_type .eq. "semi-analytic") then
if((j2e_type .eq. "Mu") .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
int2_grad1_u2e_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 , v_ij_erf_rk_cst_mu, x_v_ij_erf_rk_cst_mu, int2_grad1_u2e_ao)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
@ -59,9 +142,9 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f
do j = 1, ao_num
do i = 1, ao_num
tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
int2_grad1_u2b_ao(i,j,ipoint,1) = 0.5d0 * (tmp1 * x - x_v_ij_erf_rk_cst_mu(i,j,ipoint,1))
int2_grad1_u2b_ao(i,j,ipoint,2) = 0.5d0 * (tmp1 * y - x_v_ij_erf_rk_cst_mu(i,j,ipoint,2))
int2_grad1_u2b_ao(i,j,ipoint,3) = 0.5d0 * (tmp1 * z - x_v_ij_erf_rk_cst_mu(i,j,ipoint,3))
int2_grad1_u2e_ao(i,j,ipoint,1) = 0.5d0 * (tmp1 * x - x_v_ij_erf_rk_cst_mu(i,j,ipoint,1))
int2_grad1_u2e_ao(i,j,ipoint,2) = 0.5d0 * (tmp1 * y - x_v_ij_erf_rk_cst_mu(i,j,ipoint,2))
int2_grad1_u2e_ao(i,j,ipoint,3) = 0.5d0 * (tmp1 * z - x_v_ij_erf_rk_cst_mu(i,j,ipoint,3))
enddo
enddo
enddo
@ -73,12 +156,12 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f
PROVIDE env_type env_val env_grad
PROVIDE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env
int2_grad1_u2b_ao = 0.d0
int2_grad1_u2e_ao = 0.d0
!$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)
!$OMP v_ij_erf_rk_cst_mu_env, v_ij_u_cst_mu_env_an, x_v_ij_erf_rk_cst_mu_env, int2_grad1_u2e_ao)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
@ -92,9 +175,9 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f
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
int2_grad1_u2e_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_u2e_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_u2e_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
@ -110,7 +193,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
int2_grad1_u2b_ao = 0.d0
int2_grad1_u2e_ao = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
@ -120,7 +203,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f
!$OMP tmp_ct, env_val, env_grad, Ir2_Mu_long_Du_0, &
!$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
!$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
!$OMP Ir2_Mu_long_Du_2, int2_grad1_u2b_ao)
!$OMP Ir2_Mu_long_Du_2, int2_grad1_u2e_ao)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
@ -148,9 +231,9 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f
tmp2 = 0.5d0 * Ir2_Mu_long_Du_2(i,j,ipoint) - x * Ir2_Mu_long_Du_x(i,j,ipoint) - y * Ir2_Mu_long_Du_y(i,j,ipoint) - z * Ir2_Mu_long_Du_z(i,j,ipoint)
int2_grad1_u2b_ao(i,j,ipoint,1) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_x + tmp1 * Ir2_Mu_long_Du_x(i,j,ipoint) - dx * tmp2 + tmp1_x * Ir2_Mu_gauss_Du(i,j,ipoint)
int2_grad1_u2b_ao(i,j,ipoint,2) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_y + tmp1 * Ir2_Mu_long_Du_y(i,j,ipoint) - dy * tmp2 + tmp1_y * Ir2_Mu_gauss_Du(i,j,ipoint)
int2_grad1_u2b_ao(i,j,ipoint,3) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_z + tmp1 * Ir2_Mu_long_Du_z(i,j,ipoint) - dz * tmp2 + tmp1_z * Ir2_Mu_gauss_Du(i,j,ipoint)
int2_grad1_u2e_ao(i,j,ipoint,1) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_x + tmp1 * Ir2_Mu_long_Du_x(i,j,ipoint) - dx * tmp2 + tmp1_x * Ir2_Mu_gauss_Du(i,j,ipoint)
int2_grad1_u2e_ao(i,j,ipoint,2) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_y + tmp1 * Ir2_Mu_long_Du_y(i,j,ipoint) - dy * tmp2 + tmp1_y * Ir2_Mu_gauss_Du(i,j,ipoint)
int2_grad1_u2e_ao(i,j,ipoint,3) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_z + tmp1 * Ir2_Mu_long_Du_z(i,j,ipoint) - dz * tmp2 + tmp1_z * Ir2_Mu_gauss_Du(i,j,ipoint)
enddo
enddo
enddo
@ -159,7 +242,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f
else
print *, ' Error in int2_grad1_u2b_ao: Unknown Jastrow'
print *, ' Error in int2_grad1_u2e_ao: Unknown Jastrow'
stop
endif ! j2e_type
@ -172,10 +255,97 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f
endif ! tc_integ_type
call wall_time(time1)
print*, ' wall time for int2_grad1_u2b_ao (min) =', (time1-time0)/60.d0
print*, ' wall time for int2_grad1_u2e_ao (min) =', (time1-time0)/60.d0
call print_memory_usage()
END_PROVIDER
! ---
subroutine get_j1e_coef_fit_ao(dim_fit, coef_fit)
implicit none
integer , intent(in) :: dim_fit
double precision, intent(out) :: coef_fit(dim_fit)
integer :: i, ipoint
double precision :: g
double precision, allocatable :: A(:,:), b(:), A_inv(:,:)
double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
double precision, allocatable :: u1e_tmp(:)
PROVIDE j1e_type
PROVIDE int2_u2e_ao
PROVIDE elec_alpha_num elec_beta_num elec_num
PROVIDE mo_coef
PROVIDE ao_overlap
! --- --- ---
! get u1e(r)
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
allocate(u1e_tmp(n_points_final_grid))
g = 0.5d0 * (dble(elec_num) - 1.d0) / dble(elec_num)
call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_u2e_ao(1,1,1), ao_num*ao_num, Pt, 1, 0.d0, u1e_tmp, 1)
FREE int2_u2e_ao
deallocate(Pa, Pb, Pt)
! --- --- ---
! get A & b
allocate(A(ao_num,ao_num), b(ao_num))
A(1:ao_num,1:ao_num) = ao_overlap(1:ao_num,1:ao_num)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, ipoint) &
!$OMP SHARED (n_points_final_grid, ao_num, &
!$OMP final_weight_at_r_vector, aos_in_r_array_transp, u1e_tmp, b)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
b(i) = 0.d0
do ipoint = 1, n_points_final_grid
b(i) = b(i) + final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * u1e_tmp(ipoint)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(u1e_tmp)
! --- --- ---
! solve Ax = b
allocate(A_inv(ao_num,ao_num))
call get_inverse(A, ao_num, ao_num, A_inv, ao_num)
deallocate(A)
! coef_fit = A_inv x b
call dgemv("N", ao_num, ao_num, 1.d0, A_inv, ao_num, b, 1, 0.d0, coef_fit, 1)
deallocate(A_inv, b)
return
end
! ---

View File

@ -63,67 +63,70 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
int2_grad1_u12_ao = 0.d0
elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then
!elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then
PROVIDE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
! PROVIDE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
int2_grad1_u12_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 &
!$OMP , v_ij_erf_rk_cst_mu, x_v_ij_erf_rk_cst_mu, int2_grad1_u12_ao)
!$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_u12_ao(i,j,ipoint,1) = 0.5d0 * (tmp1 * x - x_v_ij_erf_rk_cst_mu(i,j,ipoint,1))
int2_grad1_u12_ao(i,j,ipoint,2) = 0.5d0 * (tmp1 * y - x_v_ij_erf_rk_cst_mu(i,j,ipoint,2))
int2_grad1_u12_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
! int2_grad1_u12_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 &
! !$OMP , v_ij_erf_rk_cst_mu, x_v_ij_erf_rk_cst_mu, int2_grad1_u12_ao)
! !$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_u12_ao(i,j,ipoint,1) = 0.5d0 * (tmp1 * x - x_v_ij_erf_rk_cst_mu(i,j,ipoint,1))
! int2_grad1_u12_ao(i,j,ipoint,2) = 0.5d0 * (tmp1 * y - x_v_ij_erf_rk_cst_mu(i,j,ipoint,2))
! int2_grad1_u12_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. "Mu") .and. (env_type .eq. "Prod_Gauss")) then
!elseif((j2e_type .eq. "Mu") .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
! 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_u12_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, &
!$OMP v_ij_erf_rk_cst_mu_env, v_ij_u_cst_mu_env_an, x_v_ij_erf_rk_cst_mu_env, int2_grad1_u12_ao)
!$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_u12_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_u12_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_u12_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
! int2_grad1_u12_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, &
! !$OMP v_ij_erf_rk_cst_mu_env, v_ij_u_cst_mu_env_an, x_v_ij_erf_rk_cst_mu_env, int2_grad1_u12_ao)
! !$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_u12_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_u12_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_u12_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. "Mu") .and. (env_type .eq. "Sum_Gauss")) then
!elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then
elseif( (j2e_type .eq. "Mu") .and. &
( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
PROVIDE mu_erf
PROVIDE env_type env_val env_grad
@ -132,8 +135,6 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
int2_grad1_u12_ao = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, &
@ -220,11 +221,14 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
else
if((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then
FREE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
elseif((j2e_type .eq. "Mu") .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. "Mu") .and. (env_type .eq. "Sum_Gauss")) then
!if((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then
! FREE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
!elseif((j2e_type .eq. "Mu") .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. "Mu") .and. (env_type .eq. "Sum_Gauss")) then
if( (j2e_type .eq. "Mu") .and. &
( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
FREE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_gauss_Du Ir2_Mu_long_Du_2
endif

View File

@ -623,7 +623,7 @@ subroutine test_j1e_grad()
double precision, allocatable :: pa(:,:), Pb(:,:), Pt(:,:)
double precision, allocatable :: x(:), y(:), z(:)
PROVIDE int2_grad1_u2b_ao
PROVIDE int2_grad1_u2e_ao
PROVIDE mo_coef
allocate(Pa(ao_num,ao_num), Pb(ao_num,ao_num), Pt(ao_num,ao_num))
@ -652,9 +652,9 @@ subroutine test_j1e_grad()
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)
x(ipoint) = x(ipoint) + g * Pt(i,j) * int2_grad1_u2e_ao(i,j,ipoint,1)
y(ipoint) = y(ipoint) + g * Pt(i,j) * int2_grad1_u2e_ao(i,j,ipoint,2)
z(ipoint) = z(ipoint) + g * Pt(i,j) * int2_grad1_u2e_ao(i,j,ipoint,3)
enddo
enddo
enddo

View File

@ -142,7 +142,7 @@ subroutine non_hrmt_diag_split_degen(n, A, leigvec, reigvec, n_real_eigv, eigval
enddo
enddo
end subroutine non_hrmt_diag_split_degen
end
! ---
@ -248,7 +248,7 @@ subroutine non_hrmt_real_diag_new(n, A, leigvec, reigvec, n_real_eigv, eigval)
print*,'Your matrix intrinsically contains complex eigenvalues'
endif
end subroutine non_hrmt_real_diag_new
end
! ---
@ -519,7 +519,7 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
return
end subroutine non_hrmt_bieig
end
! ---
@ -692,7 +692,7 @@ subroutine non_hrmt_bieig_random_diag(n, A, leigvec, reigvec, n_real_eigv, eigva
return
end subroutine non_hrmt_bieig_random_diag
end
! ---
@ -801,7 +801,7 @@ subroutine non_hrmt_real_im(n, A, leigvec, reigvec, n_real_eigv, eigval)
deallocate( S )
end subroutine non_hrmt_real_im
end
! ---
@ -906,7 +906,7 @@ subroutine non_hrmt_generalized_real_im(n, A, B, leigvec, reigvec, n_real_eigv,
deallocate( S )
end subroutine non_hrmt_generalized_real_im
end
! ---
@ -1042,7 +1042,7 @@ subroutine non_hrmt_bieig_fullvect(n, A, leigvec, reigvec, n_real_eigv, eigval)
return
end subroutine non_hrmt_bieig_fullvect
end
! ---

View File

@ -54,7 +54,7 @@ subroutine lapack_diag_non_sym(n, A, WR, WI, VL, VR)
deallocate(Atmp, WORK)
end subroutine lapack_diag_non_sym
end
subroutine non_sym_diag_inv_right(n,A,leigvec,reigvec,n_real_eigv,eigval)
@ -269,7 +269,7 @@ subroutine lapack_diag_non_sym_new(n, A, WR, WI, VL, VR)
deallocate( Atmp )
deallocate( WORK, SCALE_array, RCONDE, RCONDV, IWORK )
end subroutine lapack_diag_non_sym_new
end
! ---
@ -323,7 +323,7 @@ subroutine lapack_diag_non_sym_right(n, A, WR, WI, VR)
! write(*, '(1000(F16.10,X))') VR(:,i)
! enddo
end subroutine lapack_diag_non_sym_right
end
! ---
@ -437,7 +437,7 @@ subroutine non_hrmt_real_diag(n, A, leigvec, reigvec, n_real_eigv, eigval)
print*, ' Notice that if you are interested in ground state it is not a problem :)'
endif
end subroutine non_hrmt_real_diag
end
! ---
@ -495,7 +495,7 @@ subroutine lapack_diag_general_non_sym(n, A, B, WR, WI, VL, VR)
deallocate( WORK, Atmp )
end subroutine lapack_diag_general_non_sym
end
! ---
@ -570,7 +570,7 @@ subroutine non_hrmt_general_real_diag(n, A, B, reigvec, leigvec, n_real_eigv, ei
enddo
enddo
end subroutine non_hrmt_general_real_diag
end
! ---
@ -727,7 +727,7 @@ subroutine impose_biorthog_qr(m, n, thr_d, thr_nd, Vl, Vr)
deallocate(tmp)
return
end subroutine impose_biorthog_qr
end
! ---
@ -890,7 +890,7 @@ subroutine impose_biorthog_lu(m, n, Vl, Vr, S)
!stop
return
end subroutine impose_biorthog_lu
end
! ---
@ -996,7 +996,7 @@ subroutine check_EIGVEC(n, m, A, eigval, leigvec, reigvec, thr_diag, thr_norm, s
deallocate( Mtmp )
end subroutine check_EIGVEC
end
! ---
@ -1066,7 +1066,7 @@ subroutine check_degen(n, m, eigval, leigvec, reigvec)
stop
endif
end subroutine check_degen
end
! ---
@ -1169,7 +1169,7 @@ subroutine impose_weighted_orthog_svd(n, m, W, C)
! ---
end subroutine impose_weighted_orthog_svd
end
! ---
@ -1266,7 +1266,7 @@ subroutine impose_orthog_svd(n, m, C)
! ---
end subroutine impose_orthog_svd
end
! ---
@ -1365,7 +1365,7 @@ subroutine impose_orthog_svd_overlap(n, m, C, overlap)
!enddo
deallocate(S)
end subroutine impose_orthog_svd_overlap
end
! ---
@ -1442,7 +1442,7 @@ subroutine impose_orthog_GramSchmidt(n, m, C)
! ---
end subroutine impose_orthog_GramSchmidt
end
! ---
@ -1484,7 +1484,7 @@ subroutine impose_orthog_ones(n, deg_num, C)
endif
enddo
end subroutine impose_orthog_ones
end
! ---
@ -1577,7 +1577,7 @@ subroutine impose_orthog_degen_eigvec(n, e0, C0)
endif
enddo
end subroutine impose_orthog_degen_eigvec
end
! ---
@ -1661,7 +1661,7 @@ subroutine get_halfinv_svd(n, S)
deallocate(S0, Stmp, Stmp2)
end subroutine get_halfinv_svd
end
! ---
@ -1776,7 +1776,7 @@ subroutine check_biorthog_binormalize(n, m, Vl, Vr, thr_d, thr_nd, stop_ifnot)
stop
endif
end subroutine check_biorthog_binormalize
end
! ---
@ -1840,7 +1840,7 @@ subroutine check_weighted_biorthog(n, m, W, Vl, Vr, thr_d, thr_nd, accu_d, accu_
stop
endif
end subroutine check_weighted_biorthog
end
! ---
@ -1907,7 +1907,7 @@ subroutine check_biorthog(n, m, Vl, Vr, accu_d, accu_nd, S, thr_d, thr_nd, stop_
stop
endif
end subroutine check_biorthog
end
! ---
@ -1949,7 +1949,7 @@ subroutine check_orthog(n, m, V, accu_d, accu_nd, S)
!print*, ' diag acc: ', accu_d
!print*, ' nondiag acc: ', accu_nd
end subroutine check_orthog
end
! ---
@ -2067,7 +2067,7 @@ subroutine reorder_degen_eigvec(n, deg_num, e0, L0, R0)
! endif
! enddo
!
end subroutine reorder_degen_eigvec
end
! ---
@ -2188,7 +2188,7 @@ subroutine impose_biorthog_degen_eigvec(n, deg_num, e0, L0, R0)
endif
enddo
end subroutine impose_biorthog_degen_eigvec
end
! ---
@ -2282,7 +2282,7 @@ subroutine impose_orthog_biorthog_degen_eigvec(n, thr_d, thr_nd, e0, L0, R0)
endif
enddo
end subroutine impose_orthog_biorthog_degen_eigvec
end
! ---
@ -2420,7 +2420,7 @@ subroutine impose_unique_biorthog_degen_eigvec(n, thr_d, thr_nd, e0, C0, W0, L0,
endif
enddo
end subroutine impose_unique_biorthog_degen_eigvec
end
! ---
@ -2503,7 +2503,7 @@ subroutine max_overlap_qr(m, n, S0, V)
! ---
return
end subroutine max_overlap_qr
end
! ---
@ -2538,7 +2538,7 @@ subroutine max_overlap_invprod(n, m, S, V)
deallocate(tmp, invS)
return
end subroutine max_overlap_invprod
end
! ---
@ -2623,7 +2623,7 @@ subroutine impose_biorthog_svd(n, m, L, R)
deallocate(tmp, U, V, D)
end subroutine impose_biorthog_svd
end
! ---
@ -2668,8 +2668,7 @@ subroutine impose_biorthog_inverse(n, m, L, R)
deallocate(S,Lt)
end subroutine impose_biorthog_inverse
end
! ---
@ -2831,7 +2830,7 @@ subroutine impose_weighted_biorthog_qr(m, n, thr_d, thr_nd, Vl, W, Vr)
call check_weighted_biorthog_binormalize(m, n, Vl, W, Vr, thr_d, thr_nd, .false.)
return
end subroutine impose_weighted_biorthog_qr
end
! ---
@ -2948,7 +2947,7 @@ subroutine check_weighted_biorthog_binormalize(n, m, Vl, W, Vr, thr_d, thr_nd, s
stop
endif
end subroutine check_weighted_biorthog_binormalize
end
! ---
@ -3066,7 +3065,7 @@ subroutine impose_weighted_biorthog_svd(n, m, overlap, L, R)
deallocate(S)
return
end subroutine impose_weighted_biorthog_svd
end
! ---