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j1b_type 4/104 modif

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Abdallah Ammar 2023-06-19 23:39:53 +02:00
parent 373c463033
commit 2ef05d01c9
5 changed files with 73 additions and 25 deletions
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14
src/ao_many_one_e_ints/listj1b.irp.f
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@ -62,6 +62,7 @@ END_PROVIDER
double precision :: tmp_cent_x, tmp_cent_y, tmp_cent_z
provide j1b_pen
provide j1b_pen_coef
List_all_comb_b2_coef = 0.d0
List_all_comb_b2_expo = 0.d0
@ -127,8 +128,8 @@ END_PROVIDER
List_all_comb_b2_expo( 1) = 0.d0
List_all_comb_b2_cent(1:3,1) = 0.d0
do i = 1, nucl_num
List_all_comb_b2_coef( i+1) = -1.d0
List_all_comb_b2_expo( i+1) = j1b_pen( i)
List_all_comb_b2_coef( i+1) = -1.d0 * j1b_pen_coef(i)
List_all_comb_b2_expo( i+1) = j1b_pen(i)
List_all_comb_b2_cent(1,i+1) = nucl_coord(i,1)
List_all_comb_b2_cent(2,i+1) = nucl_coord(i,2)
List_all_comb_b2_cent(3,i+1) = nucl_coord(i,3)
@ -225,6 +226,7 @@ END_PROVIDER
double precision :: dx, dy, dz, r2
provide j1b_pen
provide j1b_pen_coef
List_all_comb_b3_coef = 0.d0
List_all_comb_b3_expo = 0.d0
@ -296,8 +298,8 @@ END_PROVIDER
do i = 1, nucl_num
ii = ii + 1
List_all_comb_b3_coef( ii) = -2.d0
List_all_comb_b3_expo( ii) = j1b_pen( i)
List_all_comb_b3_coef( ii) = -2.d0 * j1b_pen_coef(i)
List_all_comb_b3_expo( ii) = j1b_pen(i)
List_all_comb_b3_cent(1,ii) = nucl_coord(i,1)
List_all_comb_b3_cent(2,ii) = nucl_coord(i,2)
List_all_comb_b3_cent(3,ii) = nucl_coord(i,3)
@ -305,7 +307,7 @@ END_PROVIDER
do i = 1, nucl_num
ii = ii + 1
List_all_comb_b3_coef( ii) = 1.d0
List_all_comb_b3_coef( ii) = 1.d0 * j1b_pen_coef(i) * j1b_pen_coef(i)
List_all_comb_b3_expo( ii) = 2.d0 * j1b_pen(i)
List_all_comb_b3_cent(1,ii) = nucl_coord(i,1)
List_all_comb_b3_cent(2,ii) = nucl_coord(i,2)
@ -337,7 +339,7 @@ END_PROVIDER
ii = ii + 1
! x 2 to avoid doing integrals twice
List_all_comb_b3_coef( ii) = 2.d0 * dexp(-tmp1*tmp2*tmp4*r2)
List_all_comb_b3_coef( ii) = 2.d0 * dexp(-tmp1*tmp2*tmp4*r2) * j1b_pen_coef(i) * j1b_pen_coef(j)
List_all_comb_b3_expo( ii) = tmp3
List_all_comb_b3_cent(1,ii) = tmp4 * (tmp1 * xi + tmp2 * xj)
List_all_comb_b3_cent(2,ii) = tmp4 * (tmp1 * yi + tmp2 * yj)

8
src/non_h_ints_mu/j12_nucl_utils.irp.f
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@ -35,7 +35,7 @@ BEGIN_PROVIDER [ double precision, v_1b, (n_points_final_grid)]
elseif(j1b_type .eq. 4) then
! v(r) = 1 - \sum_{a} \exp(-\alpha_a (r - r_a)^2)
! v(r) = 1 - \sum_{a} \beta_a \exp(-\alpha_a (r - r_a)^2)
do ipoint = 1, n_points_final_grid
@ -51,7 +51,7 @@ BEGIN_PROVIDER [ double precision, v_1b, (n_points_final_grid)]
dz = z - nucl_coord(j,3)
d = dx*dx + dy*dy + dz*dz
fact_r = fact_r - dexp(-a*d)
fact_r = fact_r - j1b_pen_coef(j) * dexp(-a*d)
enddo
v_1b(ipoint) = fact_r
@ -125,7 +125,7 @@ BEGIN_PROVIDER [double precision, v_1b_grad, (3, n_points_final_grid)]
elseif(j1b_type .eq. 4) then
! v(r) = 1 - \sum_{a} \exp(-\alpha_a (r - r_a)^2)
! v(r) = 1 - \sum_{a} \beta_a \exp(-\alpha_a (r - r_a)^2)
do ipoint = 1, n_points_final_grid
@ -144,7 +144,7 @@ BEGIN_PROVIDER [double precision, v_1b_grad, (3, n_points_final_grid)]
r2 = dx*dx + dy*dy + dz*dz
a = j1b_pen(j)
e = a * dexp(-a * r2)
e = a * j1b_pen_coef(j) * dexp(-a * r2)
ax_der += e * dx
ay_der += e * dy

6
src/non_h_ints_mu/jast_deriv.irp.f
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@ -296,7 +296,7 @@ double precision function j1b_nucl(r)
d = ( (r(1) - nucl_coord(i,1)) * (r(1) - nucl_coord(i,1)) &
+ (r(2) - nucl_coord(i,2)) * (r(2) - nucl_coord(i,2)) &
+ (r(3) - nucl_coord(i,3)) * (r(3) - nucl_coord(i,3)) )
j1b_nucl = j1b_nucl - dexp(-a*d)
j1b_nucl = j1b_nucl - j1b_pen_coef(i) * dexp(-a*d)
enddo
elseif((j1b_type .eq. 5) .or. (j1b_type .eq. 105)) then
@ -363,7 +363,7 @@ double precision function j1b_nucl_square(r)
d = ( (r(1) - nucl_coord(i,1)) * (r(1) - nucl_coord(i,1)) &
+ (r(2) - nucl_coord(i,2)) * (r(2) - nucl_coord(i,2)) &
+ (r(3) - nucl_coord(i,3)) * (r(3) - nucl_coord(i,3)) )
j1b_nucl_square = j1b_nucl_square - dexp(-a*d)
j1b_nucl_square = j1b_nucl_square - j1b_pen_coef(i) * dexp(-a*d)
enddo
j1b_nucl_square = j1b_nucl_square * j1b_nucl_square
@ -475,7 +475,7 @@ subroutine grad1_j1b_nucl(r, grad)
y = r(2) - nucl_coord(i,2)
z = r(3) - nucl_coord(i,3)
d = x*x + y*y + z*z
e = a * dexp(-a*d)
e = a * j1b_pen_coef(i) * dexp(-a*d)
fact_x += e * x
fact_y += e * y

6
src/tc_keywords/EZFIO.cfg
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@ -130,6 +130,12 @@ doc: exponents of the 1-body Jastrow
interface: ezfio
size: (nuclei.nucl_num)
[j1b_pen_coef]
type: double precision
doc: coefficients of the 1-body Jastrow
interface: ezfio
size: (nuclei.nucl_num)
[j1b_coeff]
type: double precision
doc: coeff of the 1-body Jastrow

64
src/tc_keywords/j1b_pen.irp.f
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@ -1,17 +1,22 @@
! ---
BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
BEGIN_PROVIDER [ double precision, j1b_pen , (nucl_num) ]
&BEGIN_PROVIDER [ double precision, j1b_pen_coef, (nucl_num) ]
BEGIN_DOC
! exponents of the 1-body Jastrow
! parameters of the 1-body Jastrow
END_DOC
implicit none
logical :: exists
integer :: i
integer :: ierr
PROVIDE ezfio_filename
! ---
if (mpi_master) then
call ezfio_has_tc_keywords_j1b_pen(exists)
endif
@ -23,7 +28,6 @@ BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST(j1b_pen, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read j1b_pen with MPI'
@ -31,7 +35,6 @@ BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
IRP_ENDIF
if (exists) then
if (mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: j1b_pen ] <<<<< ..'
call ezfio_get_tc_keywords_j1b_pen(j1b_pen)
@ -42,19 +45,55 @@ BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
endif
IRP_ENDIF
endif
else
integer :: i
do i = 1, nucl_num
j1b_pen(i) = 1d5
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
! ---
if (mpi_master) then
call ezfio_has_tc_keywords_j1b_pen_coef(exists)
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
call MPI_BCAST(j1b_pen_coef, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read j1b_pen_coef with MPI'
endif
IRP_ENDIF
if (exists) then
if (mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: j1b_pen_coef ] <<<<< ..'
call ezfio_get_tc_keywords_j1b_pen_coef(j1b_pen_coef)
IRP_IF MPI
call MPI_BCAST(j1b_pen_coef, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read j1b_pen_coef with MPI'
endif
IRP_ENDIF
endif
else
do i = 1, nucl_num
j1b_pen_coef(i) = 1d0
enddo
endif
! ---
print *, ' parameters for nuclei jastrow'
print *, ' i, Z, j1b_pen, j1b_pen_coef'
do i = 1, nucl_num
print *, i, nucl_charge(i), j1b_pen(i), j1b_pen_coef(i)
enddo
END_PROVIDER
@ -114,3 +153,4 @@ BEGIN_PROVIDER [ double precision, j1b_coeff, (nucl_num) ]
END_PROVIDER
! ---