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moved the jastrow parameters to tc_keywords

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eginer 2022-10-24 16:12:56 +02:00
parent 8225dc2cda
commit 42b17e6e3f
7 changed files with 118 additions and 38 deletions
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18
src/ao_tc_eff_map/EZFIO.cfg
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@ -1,18 +0,0 @@
[j1b_pen]
type: double precision
doc: exponents of the 1-body Jastrow
interface: ezfio
size: (nuclei.nucl_num)
[j1b_coeff]
type: double precision
doc: coeff of the 1-body Jastrow
interface: ezfio
size: (nuclei.nucl_num)
[j1b_type]
type: integer
doc: type of 1-body Jastrow
interface: ezfio, provider, ocaml
default: 0

47
src/bi_ort_ints/bi_ort_ints.irp.f
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@ -4,18 +4,41 @@ program bi_ort_ints
! TODO : Put the documentation of the program here
END_DOC
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
my_n_pt_r_grid = 10
my_n_pt_a_grid = 14
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
! call test_overlap
! call routine_twoe
! call routine_onee
! call test_v_ki_bi_ortho
! call test_x_v_ki_bi_ortho
! call test_3_body_bi_ort
! call test_3_e_diag
! call test_3_e_diag_cycle1
! call test_3_e
! call routine_test_one_int
call test_3e
end
subroutine test_3e
implicit none
integer :: i,k,j,l,m,n,ipoint
double precision :: accu, contrib,new,ref
i = 1
k = 1
accu = 0.d0
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
do m = 1, mo_num
do n = 1, mo_num
call give_integrals_3_body_bi_ort(n, l, k, m, j, i, new)
call give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, ref)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. 1.d-10)then
print*,'pb !!'
print*,i,k,j,l,m,n
print*,ref,new,contrib
endif
enddo
enddo
enddo
enddo
enddo
enddo
print*,'accu = ',accu/dble(mo_num)**6
end

18
src/bi_ort_ints/semi_num_ints_mo.irp.f
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@ -122,8 +122,6 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3,
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num, 3, n_points_final_grid)]
implicit none
@ -148,6 +146,19 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num,
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid,3, mo_num, mo_num )]
implicit none
integer :: i, j, ipoint
do ipoint = 1, n_points_final_grid
do i = 1, mo_num
do j = 1, mo_num
int2_grad1_u12_bimo_t(ipoint,1,j,i) = int2_grad1_u12_bimo_transp(j,i,1,ipoint)
int2_grad1_u12_bimo_t(ipoint,2,j,i) = int2_grad1_u12_bimo_transp(j,i,2,ipoint)
int2_grad1_u12_bimo_t(ipoint,3,j,i) = int2_grad1_u12_bimo_transp(j,i,3,ipoint)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo, (3, mo_num, mo_num, n_points_final_grid)]
@ -159,7 +170,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo, (3, mo_num, mo_num, n_po
implicit none
integer :: ipoint
print*,'Wrong !!'
stop
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) &

42
src/bi_ort_ints/three_body_ints_bi_ort.irp.f
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@ -85,6 +85,44 @@ subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
* ( int2_grad1_u12_bimo_t(ipoint,1,n,m) * int2_grad1_u12_bimo_t(ipoint,1,l,j) &
+ int2_grad1_u12_bimo_t(ipoint,2,n,m) * int2_grad1_u12_bimo_t(ipoint,2,l,j) &
+ int2_grad1_u12_bimo_t(ipoint,3,n,m) * int2_grad1_u12_bimo_t(ipoint,3,l,j) )
integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
* ( int2_grad1_u12_bimo_t(ipoint,1,n,m) * int2_grad1_u12_bimo_t(ipoint,1,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,n,m) * int2_grad1_u12_bimo_t(ipoint,2,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,n,m) * int2_grad1_u12_bimo_t(ipoint,3,k,i) )
integral += weight * mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,m) &
* ( int2_grad1_u12_bimo_t(ipoint,1,l,j) * int2_grad1_u12_bimo_t(ipoint,1,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,l,j) * int2_grad1_u12_bimo_t(ipoint,2,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,l,j) * int2_grad1_u12_bimo_t(ipoint,3,k,i) )
enddo
end subroutine give_integrals_3_body_bi_ort
! ---
subroutine give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, integral)
BEGIN_DOC
!
! < n l k | -L | m j i > with a BI-ORTHONORMAL ORBITALS
!
END_DOC
implicit none
integer, intent(in) :: n, l, k, m, j, i
double precision, intent(out) :: integral
integer :: ipoint
double precision :: weight
integral = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
! * ( x_W_ki_bi_ortho_erf_rk(ipoint,1,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,1,l,j) &
! + x_W_ki_bi_ortho_erf_rk(ipoint,2,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,2,l,j) &
@ -111,6 +149,8 @@ subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
! + int2_grad1_u12_bimo(2,l,j,ipoint) * int2_grad1_u12_bimo(2,k,i,ipoint) &
! + int2_grad1_u12_bimo(3,l,j,ipoint) * int2_grad1_u12_bimo(3,k,i,ipoint) )
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
* ( int2_grad1_u12_bimo_transp(n,m,1,ipoint) * int2_grad1_u12_bimo_transp(l,j,1,ipoint) &
+ int2_grad1_u12_bimo_transp(n,m,2,ipoint) * int2_grad1_u12_bimo_transp(l,j,2,ipoint) &
@ -126,7 +166,7 @@ subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
enddo
end subroutine give_integrals_3_body_bi_ort
end subroutine give_integrals_3_body_bi_ort_old
! ---

18
src/tc_keywords/EZFIO.cfg
View File

@ -105,3 +105,21 @@ type: integer
doc: if +1: only positive is selected, -1: only negative is selected, :0 both positive and negative
interface: ezfio,provider,ocaml
default: 0
[j1b_pen]
type: double precision
doc: exponents of the 1-body Jastrow
interface: ezfio
size: (nuclei.nucl_num)
[j1b_coeff]
type: double precision
doc: coeff of the 1-body Jastrow
interface: ezfio
size: (nuclei.nucl_num)
[j1b_type]
type: integer
doc: type of 1-body Jastrow
interface: ezfio, provider, ocaml
default: 0

1
src/tc_keywords/NEED
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@ -1 +1,2 @@
ezfio_files
nuclei

12
src/ao_tc_eff_map/j1b_pen.irp.f → src/tc_keywords/j1b_pen.irp.f
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@ -13,7 +13,7 @@ BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
PROVIDE ezfio_filename
if (mpi_master) then
call ezfio_has_ao_tc_eff_map_j1b_pen(exists)
call ezfio_has_tc_keywords_j1b_pen(exists)
endif
IRP_IF MPI_DEBUG
@ -34,7 +34,7 @@ BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
if (mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: j1b_pen ] <<<<< ..'
call ezfio_get_ao_tc_eff_map_j1b_pen(j1b_pen)
call ezfio_get_tc_keywords_j1b_pen(j1b_pen)
IRP_IF MPI
call MPI_BCAST(j1b_pen, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
@ -51,6 +51,10 @@ BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
enddo
endif
print*,'parameters for nuclei jastrow'
do i = 1, nucl_num
print*,'i,Z,j1b_pen(i)',i,nucl_charge(i),j1b_pen(i)
enddo
END_PROVIDER
@ -68,7 +72,7 @@ BEGIN_PROVIDER [ double precision, j1b_coeff, (nucl_num) ]
PROVIDE ezfio_filename
if (mpi_master) then
call ezfio_has_ao_tc_eff_map_j1b_coeff(exists)
call ezfio_has_tc_keywords_j1b_coeff(exists)
endif
IRP_IF MPI_DEBUG
@ -89,7 +93,7 @@ BEGIN_PROVIDER [ double precision, j1b_coeff, (nucl_num) ]
if (mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: j1b_coeff ] <<<<< ..'
call ezfio_get_ao_tc_eff_map_j1b_coeff(j1b_coeff)
call ezfio_get_tc_keywords_j1b_coeff(j1b_coeff)
IRP_IF MPI
call MPI_BCAST(j1b_coeff, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then