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mu(r) added

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AbdAmmar 2023-05-04 01:42:06 +02:00
parent 19ed89754a
commit 5eb3b69873
3 changed files with 134 additions and 37 deletions
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103
src/non_h_ints_mu/jast_deriv.irp.f
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@ -74,6 +74,42 @@
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
elseif((j1b_type .ge. 200) .and. (j1b_type .lt. 300)) then
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, jpoint, r1, r2, grad1_u2b, dx, dy, dz) &
!$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
else else
print *, ' j1b_type = ', j1b_type, 'not implemented yet' print *, ' j1b_type = ', j1b_type, 'not implemented yet'
@ -91,16 +127,16 @@ double precision function j12_mu(r1, r2)
implicit none implicit none
double precision, intent(in) :: r1(3), r2(3) double precision, intent(in) :: r1(3), r2(3)
double precision :: mu_r12, r12 double precision :: mu_tmp, r12
if((j1b_type .ge. 100) .and. (j1b_type .lt. 200)) then if((j1b_type .ge. 100) .and. (j1b_type .lt. 200)) then
r12 = dsqrt( (r1(1) - r2(1)) * (r1(1) - r2(1)) & r12 = dsqrt( (r1(1) - r2(1)) * (r1(1) - r2(1)) &
+ (r1(2) - r2(2)) * (r1(2) - r2(2)) & + (r1(2) - r2(2)) * (r1(2) - r2(2)) &
+ (r1(3) - r2(3)) * (r1(3) - r2(3)) ) + (r1(3) - r2(3)) * (r1(3) - r2(3)) )
mu_r12 = mu_erf * r12 mu_tmp = mu_erf * r12
j12_mu = 0.5d0 * r12 * (1.d0 - derf(mu_r12)) - inv_sq_pi_2 * dexp(-mu_r12*mu_r12) / mu_erf j12_mu = 0.5d0 * r12 * (1.d0 - derf(mu_tmp)) - inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / mu_erf
else else
@ -116,6 +152,8 @@ end function j12_mu
subroutine grad1_j12_mu(r1, r2, grad) subroutine grad1_j12_mu(r1, r2, grad)
include 'constants.include.F'
implicit none implicit none
double precision, intent(in) :: r1(3), r2(3) double precision, intent(in) :: r1(3), r2(3)
double precision, intent(out) :: grad(3) double precision, intent(out) :: grad(3)
@ -129,7 +167,7 @@ subroutine grad1_j12_mu(r1, r2, grad)
dy = r1(2) - r2(2) dy = r1(2) - r2(2)
dz = r1(3) - r2(3) dz = r1(3) - r2(3)
r12 = dsqrt( dx * dx + dy * dy + dz * dz ) r12 = dsqrt(dx * dx + dy * dy + dz * dz)
if(r12 .lt. 1d-10) return if(r12 .lt. 1d-10) return
tmp = 0.5d0 * (1.d0 - derf(mu_erf * r12)) / r12 tmp = 0.5d0 * (1.d0 - derf(mu_erf * r12)) / r12
@ -138,6 +176,28 @@ subroutine grad1_j12_mu(r1, r2, grad)
grad(2) = tmp * dy grad(2) = tmp * dy
grad(3) = tmp * dz grad(3) = tmp * dz
elseif((j1b_type .ge. 200) .and. (j1b_type .lt. 300)) then
double precision :: mu_val, mu_tmp, mu_der(3)
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
call mu_r_val_and_grad(r1, r2, mu_val, mu_der)
mu_tmp = mu_val * r12
tmp = inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / (mu_val * mu_val)
grad(1) = tmp * mu_der(1)
grad(2) = tmp * mu_der(2)
grad(3) = tmp * mu_der(3)
if(r12 .lt. 1d-10) return
tmp = 0.5d0 * (1.d0 - derf(mu_tmp)) / r12
grad(1) = grad(1) + tmp * dx
grad(2) = grad(2) + tmp * dy
grad(3) = grad(3) + tmp * dz
else else
print *, ' j1b_type = ', j1b_type, 'not implemented yet' print *, ' j1b_type = ', j1b_type, 'not implemented yet'
@ -343,3 +403,38 @@ end subroutine grad1_j1b_nucl
! --- ! ---
subroutine mu_r_val_and_grad(r1, r2, mu_val, mu_der)
implicit none
double precision, intent(in) :: r1(3), r2(3)
double precision, intent(out) :: mu_val, mu_der(3)
if(j1b_type .eq. 200) then
double precision :: r(3), dm_a(1), dm_b(1), grad_dm_a(3,1), grad_dm_b(3,1)
double precision :: dm_tot, tmp
PROVIDE mu_r_ct
r(1) = 0.5d0 * (r1(1) + r2(1))
r(2) = 0.5d0 * (r1(2) + r2(2))
r(3) = 0.5d0 * (r1(3) + r2(3))
call density_and_grad_alpha_beta(r, dm_a, dm_b, grad_dm_a, grad_dm_b)
dm_tot = dm_a(1) + dm_b(1)
mu_val = mu_r_ct * dsqrt(dm_tot)
tmp = 0.25d0 * mu_r_ct / dm_tot
mu_der(1) = tmp * (grad_dm_a(1,1) + grad_dm_b(1,1))
mu_der(2) = tmp * (grad_dm_a(2,1) + grad_dm_b(2,1))
mu_der(3) = tmp * (grad_dm_a(3,1) + grad_dm_b(3,1))
else
print *, ' j1b_type = ', j1b_type, 'not implemented yet'
stop
endif
return
end subroutine mu_r_val_and_grad
! ---

62
src/non_h_ints_mu/tc_integ.irp.f
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@ -35,13 +35,13 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
PROVIDE j1b_type PROVIDE j1b_type
if(read_tc_integ) then if(read_tc_integ) then
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="read") open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="read")
read(11) int2_grad1_u12_ao read(11) int2_grad1_u12_ao
endif
if(j1b_type .eq. 3) then else
if(.not.read_tc_integ) then if(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 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
@ -73,32 +73,29 @@ 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
endif elseif(j1b_type .ge. 100) then
elseif(j1b_type .ge. 100) then PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
PROVIDE grad1_u12_num
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra double precision, allocatable :: tmp(:,:,:)
PROVIDE grad1_u12_num allocate(tmp(n_points_extra_final_grid,ao_num,ao_num))
tmp = 0.d0
double precision, allocatable :: tmp(:,:,:) !$OMP PARALLEL &
allocate(tmp(n_points_extra_final_grid,ao_num,ao_num)) !$OMP DEFAULT (NONE) &
tmp = 0.d0 !$OMP PRIVATE (j, i, jpoint) &
!$OMP PARALLEL & !$OMP SHARED (tmp, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
!$OMP DEFAULT (NONE) & !$OMP DO SCHEDULE (static)
!$OMP PRIVATE (j, i, jpoint) & do j = 1, ao_num
!$OMP SHARED (tmp, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp) do i = 1, ao_num
!$OMP DO SCHEDULE (static) do jpoint = 1, n_points_extra_final_grid
do j = 1, ao_num tmp(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
do i = 1, ao_num enddo
do jpoint = 1, n_points_extra_final_grid
tmp(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
enddo enddo
enddo enddo
enddo !$OMP END DO
!$OMP END DO !$OMP END PARALLEL
!$OMP END PARALLEL
if(.not.read_tc_integ) then
int2_grad1_u12_ao = 0.d0 int2_grad1_u12_ao = 0.d0
do m = 1, 3 do m = 1, 3
!call dgemm( "T", "N", ao_num*ao_num, n_points_final_grid, n_points_extra_final_grid, +1.d0 & !call dgemm( "T", "N", ao_num*ao_num, n_points_final_grid, n_points_extra_final_grid, +1.d0 &
@ -108,7 +105,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
, 0.d0, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num) , 0.d0, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num)
enddo enddo
!! these dgemm are equivalen to !! these dgemm are equivalent to
!!$OMP PARALLEL & !!$OMP PARALLEL &
!!$OMP DEFAULT (NONE) & !!$OMP DEFAULT (NONE) &
!!$OMP PRIVATE (j, i, ipoint, jpoint, w) & !!$OMP PRIVATE (j, i, ipoint, jpoint, w) &
@ -132,15 +129,14 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
!enddo !enddo
!!$OMP END DO !!$OMP END DO
!!$OMP END PARALLEL !!$OMP END PARALLEL
deallocate(tmp)
else
print *, ' j1b_type = ', j1b_type, 'not implemented yet'
stop
endif endif
deallocate(tmp)
else
print *, ' j1b_type = ', j1b_type, 'not implemented yet'
stop
endif endif
if(write_tc_integ.and.mpi_master) then if(write_tc_integ.and.mpi_master) then

6
src/tc_keywords/EZFIO.cfg
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@ -124,6 +124,12 @@ doc: type of 1-body Jastrow
interface: ezfio, provider, ocaml interface: ezfio, provider, ocaml
default: 0 default: 0
[mu_r_ct]
type: double precision
doc: a parameter used to define mu(r)
interface: ezfio, provider, ocaml
default: 6.203504908994001e-1
[thr_degen_tc] [thr_degen_tc]
type: Threshold type: Threshold
doc: Threshold to determine if two orbitals are degenerate in TCSCF in order to avoid random quasi orthogonality between the right- and left-eigenvector for the same eigenvalue doc: Threshold to determine if two orbitals are degenerate in TCSCF in order to avoid random quasi orthogonality between the right- and left-eigenvector for the same eigenvalue