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added jast_type 0

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This commit is contained in:
Abdallah Ammar 2023-05-07 12:44:59 +02:00
parent b74ac64148
commit 402a6e8988
7 changed files with 196 additions and 30 deletions
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68
src/ao_many_one_e_ints/grad2_jmu_modif.irp.f
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@ -1,4 +1,72 @@
! ---
BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) [1 - erf(mu r12)]^2
!
END_DOC
implicit none
integer :: i, j, ipoint, i_fit
double precision :: r(3), expo_fit, coef_fit
double precision :: tmp
double precision :: wall0, wall1
double precision, external :: overlap_gauss_r12_ao
print*, ' providing int2_grad1u2_grad2u2 ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
int2_grad1u2_grad2u2 = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_fit, r, coef_fit, expo_fit, tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2,int2_grad1u2_grad2u2)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
tmp = 0.d0
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_1_erf_x_2(i_fit)
coef_fit = coef_gauss_1_erf_x_2(i_fit)
tmp += -0.25d0 * coef_fit * overlap_gauss_r12_ao(r, expo_fit, i, j)
enddo
int2_grad1u2_grad2u2(j,i,ipoint) = tmp
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
int2_grad1u2_grad2u2(j,i,ipoint) = int2_grad1u2_grad2u2(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_grad1u2_grad2u2 =', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n_points_final_grid)]

14
src/ao_tc_eff_map/compute_ints_eff_pot.irp.f
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@ -53,13 +53,13 @@ subroutine compute_ao_tc_sym_two_e_pot_jl(j, l, n_integrals, buffer_i, buffer_va
integral_erf = ao_two_e_integral_erf(i, k, j, l)
integral = integral_erf + integral_pot
if( j1b_type .eq. 1 ) then
!print *, ' j1b type 1 is added'
integral = integral + j1b_gauss_2e_j1(i, k, j, l)
elseif( j1b_type .eq. 2 ) then
!print *, ' j1b type 2 is added'
integral = integral + j1b_gauss_2e_j2(i, k, j, l)
endif
!if( j1b_type .eq. 1 ) then
! !print *, ' j1b type 1 is added'
! integral = integral + j1b_gauss_2e_j1(i, k, j, l)
!elseif( j1b_type .eq. 2 ) then
! !print *, ' j1b type 2 is added'
! integral = integral + j1b_gauss_2e_j2(i, k, j, l)
!endif
if(abs(integral) < thr) then
cycle

26
src/bi_ort_ints/one_e_bi_ort.irp.f
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@ -8,22 +8,22 @@ BEGIN_PROVIDER [double precision, ao_one_e_integrals_tc_tot, (ao_num,ao_num)]
ao_one_e_integrals_tc_tot = ao_one_e_integrals
provide j1b_type
!provide j1b_type
if( (j1b_type .eq. 1) .or. (j1b_type .eq. 2) ) then
!if( (j1b_type .eq. 1) .or. (j1b_type .eq. 2) ) then
!
! print *, ' do things properly !'
! stop
print *, ' do things properly !'
stop
! !do i = 1, ao_num
! ! do j = 1, ao_num
! ! ao_one_e_integrals_tc_tot(j,i) += ( j1b_gauss_hermI (j,i) &
! ! + j1b_gauss_hermII (j,i) &
! ! + j1b_gauss_nonherm(j,i) )
! ! enddo
! !enddo
!do i = 1, ao_num
! do j = 1, ao_num
! ao_one_e_integrals_tc_tot(j,i) += ( j1b_gauss_hermI (j,i) &
! + j1b_gauss_hermII (j,i) &
! + j1b_gauss_nonherm(j,i) )
! enddo
!enddo
endif
!endif
END_PROVIDER

49
src/non_h_ints_mu/jast_deriv.irp.f
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@ -19,8 +19,12 @@
END_DOC
implicit none
integer :: ipoint, jpoint
double precision :: r1(3), r2(3)
integer :: ipoint, jpoint
double precision :: r1(3), r2(3)
double precision :: v1b_r1, v1b_r2, u2b_r12
double precision :: grad1_v1b(3), grad1_u2b(3)
double precision :: dx, dy, dz
double precision, external :: j12_mu, j1b_nucl
PROVIDE j1b_type
PROVIDE final_grid_points_extra
@ -28,12 +32,43 @@
grad1_u12_num = 0.d0
grad1_u12_squared_num = 0.d0
if((j1b_type .ge. 100) .and. (j1b_type .lt. 200)) then
if(j1b_type .eq. 100) then
double precision :: v1b_r1, v1b_r2, u2b_r12
double precision :: grad1_v1b(3), grad1_u2b(3)
double precision :: dx, dy, dz
double precision, external :: j12_mu, j1b_nucl
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, jpoint, r1, r2, v1b_r1, v1b_r2, u2b_r12, grad1_v1b, grad1_u2b, dx, dy, dz) &
!$OMP SHARED (n_points_final_grid, n_points_extra_final_grid, final_grid_points, &
!$OMP final_grid_points_extra, grad1_u12_num, grad1_u12_squared_num)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid ! r1
r1(1) = final_grid_points(1,ipoint)
r1(2) = final_grid_points(2,ipoint)
r1(3) = final_grid_points(3,ipoint)
do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint)
r2(3) = final_grid_points_extra(3,jpoint)
call grad1_j12_mu(r1, r2, grad1_u2b)
dx = grad1_u2b(1)
dy = grad1_u2b(2)
dz = grad1_u2b(3)
grad1_u12_num(jpoint,ipoint,1) = dx
grad1_u12_num(jpoint,ipoint,2) = dy
grad1_u12_num(jpoint,ipoint,3) = dz
grad1_u12_squared_num(jpoint,ipoint) = dx*dx + dy*dy + dz*dz
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
elseif((j1b_type .gt. 100) .and. (j1b_type .lt. 200)) then
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &

51
src/non_h_ints_mu/tc_integ.irp.f
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@ -41,7 +41,34 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
else
if(j1b_type .eq. 3) then
if(j1b_type .eq. 0) then
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
elseif(j1b_type .eq. 3) then
PROVIDE v_1b_grad v_ij_erf_rk_cst_mu_j1b v_ij_u_cst_mu_j1b x_v_ij_erf_rk_cst_mu_j1b
@ -172,7 +199,27 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
PROVIDE j1b_type
if(j1b_type .eq. 3) then
if(j1b_type .eq. 0) then
PROVIDE int2_grad1u2_grad2u2
int2_grad1_u12_square_ao = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, ipoint) &
!$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, int2_grad1u2_grad2u2)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
int2_grad1_u12_square_ao(i,j,ipoint) = int2_grad1u2_grad2u2(i,j,ipoint)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
elseif(j1b_type .eq. 3) then
PROVIDE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12

16
src/non_h_ints_mu/total_tc_int.irp.f
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@ -11,6 +11,13 @@ BEGIN_PROVIDER [double precision, ao_vartc_int_chemist, (ao_num, ao_num, ao_num,
call wall_time(wall0)
if(test_cycle_tc) then
PROVIDE j1b_type
if(j1b_type .ne. 3) then
print*, ' TC integrals with cycle can not be used for j1b_type =', j1b_type
stop
endif
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
@ -20,7 +27,9 @@ BEGIN_PROVIDER [double precision, ao_vartc_int_chemist, (ao_num, ao_num, ao_num,
enddo
enddo
enddo
else
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
@ -30,6 +39,7 @@ BEGIN_PROVIDER [double precision, ao_vartc_int_chemist, (ao_num, ao_num, ao_num,
enddo
enddo
enddo
endif
call wall_time(wall1)
@ -50,6 +60,12 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist, (ao_num, ao_num, ao_num, ao
if(test_cycle_tc) then
PROVIDE j1b_type
if(j1b_type .ne. 3) then
print*, ' TC integrals with cycle can not be used for j1b_type =', j1b_type
stop
endif
ao_tc_int_chemist = ao_tc_int_chemist_test
else

2
src/tc_keywords/EZFIO.cfg
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@ -176,7 +176,7 @@ default: 1.e-7
type: logical
doc: If |true|, the integrals of the three-body jastrow are computed with cycles
interface: ezfio,provider,ocaml
default: Flase
default: False
[thresh_biorthog_diag]
type: Threshold