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debuging 1e-Jastrow

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This commit is contained in:
AbdAmmar 2024-01-17 06:11:06 +01:00
parent 3dd43d5bba
commit bab59335f3
4 changed files with 60 additions and 31 deletions
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12
plugins/local/jastrow/env_param.irp.f
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@ -46,9 +46,9 @@
IRP_ENDIF
endif
else
do i = 1, nucl_num
env_expo(i) = 1d5
enddo
env_expo = 1d5
call ezfio_set_jastrow_env_expo(env_expo)
endif
! ---
@ -81,9 +81,9 @@
IRP_ENDIF
endif
else
do i = 1, nucl_num
env_coef(i) = 1d0
enddo
env_coef = 1d0
call ezfio_set_jastrow_env_coef(env_coef)
endif
! ---

4
plugins/local/jastrow/jast_1e_param.irp.f
View File

@ -48,7 +48,9 @@
IRP_ENDIF
endif
else
j1e_expo = 1.d0
call ezfio_set_jastrow_j1e_expo(j1e_expo)
endif
! ---
@ -81,7 +83,9 @@
IRP_ENDIF
endif
else
j1e_coef = 0.d0
call ezfio_set_jastrow_j1e_coef(j1e_coef)
endif
! ---

66
plugins/local/non_h_ints_mu/tc_integ.irp.f
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@ -195,28 +195,40 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
PROVIDE ao_overlap
PROVIDE j1e_gradx j1e_grady j1e_gradz
double precision, allocatable :: int_tmp(:,:,:,:)
! minus because we calculate \int [-\grad_1 u(1,2)]
tmp_ct = -1.d0 / (dble(elec_num) - 1.d0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, tmp0_x, tmp0_y, tmp0_z) &
!$OMP SHARED (ao_num, n_points_final_grid, tmp_ct, &
!$OMP j1e_gradx, j1e_grady, j1e_gradz, ao_overlap, int2_grad1_u12_ao)
!$OMP DO SCHEDULE (static)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, tmp0_x, tmp0_y, tmp0_z, int_tmp) &
!$OMP SHARED (ao_num, n_points_final_grid, tmp_ct, ao_overlap, &
!$OMP j1e_gradx, j1e_grady, j1e_gradz, int2_grad1_u12_ao)
allocate(int_tmp(ao_num,ao_num,n_points_final_grid,3))
int_tmp = 0.d0
!$OMP DO
do ipoint = 1, n_points_final_grid
tmp0_x = tmp_ct * j1e_gradx(ipoint)
tmp0_y = tmp_ct * j1e_grady(ipoint)
tmp0_z = tmp_ct * j1e_gradz(ipoint)
do j = 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,2) = int2_grad1_u12_ao(i,j,ipoint,2) + tmp0_y * ao_overlap(i,j)
int2_grad1_u12_ao(i,j,ipoint,3) = int2_grad1_u12_ao(i,j,ipoint,3) + tmp0_z * ao_overlap(i,j)
int_tmp(i,j,ipoint,1) = int_tmp(i,j,ipoint,1) + tmp0_x * ao_overlap(i,j)
int_tmp(i,j,ipoint,2) = int_tmp(i,j,ipoint,2) + tmp0_y * ao_overlap(i,j)
int_tmp(i,j,ipoint,3) = int_tmp(i,j,ipoint,3) + tmp0_z * ao_overlap(i,j)
enddo
enddo
enddo
!$OMP END DO
!$OMP END DO NOWAIT
!$OMP CRITICAL
int2_grad1_u12_ao = int2_grad1_u12_ao + int_tmp
!$OMP END CRITICAL
deallocate(int_tmp)
!$OMP END PARALLEL
else
@ -324,7 +336,6 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
PROVIDE int2_grad1u2_grad2u2
int2_grad1_u12_square_ao = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, ipoint) &
@ -352,7 +363,6 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
! the term u12_grad1_u12_env_grad1_env is added directly for performance
PROVIDE u12sq_envsq grad12_j12
int2_grad1_u12_square_ao = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, ipoint) &
@ -374,7 +384,6 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
PROVIDE u12sq_envsq u12_grad1_u12_env_grad1_env grad12_j12
int2_grad1_u12_square_ao = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, ipoint) &
@ -405,7 +414,6 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
PROVIDE int2_u2_env2
PROVIDE int2_grad1u2_grad2u2_env2
int2_grad1_u12_square_ao = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, ipoint, tmp0_x, tmp0_y, tmp0_z, tmp1, tmp2) &
@ -433,7 +441,6 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
PROVIDE u12sq_envsq u12_grad1_u12_env_grad1_env grad12_j12
int2_grad1_u12_square_ao = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, ipoint) &
@ -538,6 +545,8 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
PROVIDE ao_overlap
PROVIDE j1e_gradx j1e_grady j1e_gradz
double precision, allocatable :: int_tmp(:,:,:)
tmp_ct1 = 1.d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
tmp_ct2 = 1.d0 / (dble(elec_num) - 1.d0)
@ -545,15 +554,18 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx1, dy1, dz1, &
!$OMP dx2, dy2, dz2, dr12, tmp0, tmp1, tmp2, tmp3, tmp4, &
!$OMP tmp0_x, tmp0_y, tmp0_z) &
!$OMP tmp0_x, tmp0_y, tmp0_z, int_tmp) &
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
!$OMP tmp_ct1, tmp_ct2, env_val, env_grad, &
!$OMP j1e_gradx, j1e_grady, j1e_gradz, &
!$OMP j1e_gradx, j1e_grady, j1e_gradz, ao_overlap, &
!$OMP Ir2_Mu_long_Du_0, Ir2_Mu_long_Du_2, &
!$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
!$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
!$OMP ao_overlap, int2_grad1_u12_square_ao)
!$OMP DO SCHEDULE (static)
!$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, int2_grad1_u12_square_ao)
allocate(int_tmp(ao_num,ao_num,n_points_final_grid))
int_tmp = 0.d0
!$OMP DO
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
@ -585,14 +597,18 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
tmp4 = tmp0_x * Ir2_Mu_long_Du_x(i,j,ipoint) + tmp0_y * Ir2_Mu_long_Du_y(i,j,ipoint) + tmp0_z * Ir2_Mu_long_Du_z(i,j,ipoint)
int2_grad1_u12_square_ao(i,j,ipoint) = int2_grad1_u12_square_ao(i,j,ipoint) &
+ tmp0 * Ir2_Mu_long_Du_0(i,j,ipoint) - tmp4 + tmp1 * Ir2_Mu_long_Du_2(i,j,ipoint) &
- tmp2 * Ir2_Mu_gauss_Du(i,j,ipoint) &
+ tmp3 * ao_overlap(i,j)
int_tmp(i,j,ipoint) = int_tmp(i,j,ipoint) + tmp0 * Ir2_Mu_long_Du_0(i,j,ipoint) - tmp4 + tmp1 * Ir2_Mu_long_Du_2(i,j,ipoint) &
- tmp2 * Ir2_Mu_gauss_Du(i,j,ipoint) + tmp3 * ao_overlap(i,j)
enddo
enddo
enddo
!$OMP END DO
!$OMP END DO NOWAIT
!$OMP CRITICAL
int2_grad1_u12_square_ao = int2_grad1_u12_square_ao + int_tmp
!$OMP END CRITICAL
deallocate(int_tmp)
!$OMP END PARALLEL
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

9
plugins/local/tc_bi_ortho/print_tc_energy.irp.f
View File

@ -17,6 +17,15 @@ program print_tc_energy
read_wf = .True.
touch read_wf
PROVIDE j2e_type
PROVIDE j1e_type
PROVIDE env_type
print *, ' j2e_type = ', j2e_type
print *, ' j1e_type = ', j1e_type
print *, ' env_type = ', env_type
call write_tc_energy()
end