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added Gill grid

This commit is contained in:
Abdallah Ammar 2023-05-15 00:31:28 +02:00
parent 19f2ede59c
commit c9f579483a
9 changed files with 570 additions and 297 deletions
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24
src/ao_many_one_e_ints/listj1b.irp.f
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@ -7,17 +7,17 @@ BEGIN_PROVIDER [integer, List_all_comb_b2_size]
PROVIDE j1b_type
if(j1b_type .eq. 3) then
if((j1b_type .eq. 3) .or. (j1b_type .eq. 103)) then
List_all_comb_b2_size = 2**nucl_num
elseif(j1b_type .eq. 4) then
elseif((j1b_type .eq. 4) .or. (j1b_type .eq. 104)) then
List_all_comb_b2_size = nucl_num + 1
else
print *, 'j1b_type = ', j1b_pen, 'is not implemented'
print *, 'j1b_type = ', j1b_type, 'is not implemented'
stop
endif
@ -67,7 +67,7 @@ END_PROVIDER
List_all_comb_b2_expo = 0.d0
List_all_comb_b2_cent = 0.d0
if(j1b_type .eq. 3) then
if((j1b_type .eq. 3) .or. (j1b_type .eq. 103)) then
do i = 1, List_all_comb_b2_size
@ -121,7 +121,7 @@ END_PROVIDER
List_all_comb_b2_coef(i) = (-1.d0)**dble(phase) * dexp(-List_all_comb_b2_coef(i))
enddo
elseif(j1b_type .eq. 4) then
elseif((j1b_type .eq. 4) .or. (j1b_type .eq. 104)) then
List_all_comb_b2_coef( 1) = 1.d0
List_all_comb_b2_expo( 1) = 0.d0
@ -136,7 +136,7 @@ END_PROVIDER
else
print *, 'j1b_type = ', j1b_pen, 'is not implemented'
print *, 'j1b_type = ', j1b_type, 'is not implemented'
stop
endif
@ -156,18 +156,18 @@ BEGIN_PROVIDER [ integer, List_all_comb_b3_size]
implicit none
double precision :: tmp
if(j1b_type .eq. 3) then
if((j1b_type .eq. 3) .or. (j1b_type .eq. 103)) then
List_all_comb_b3_size = 3**nucl_num
elseif(j1b_type .eq. 4) then
elseif((j1b_type .eq. 4) .or. (j1b_type .eq. 104)) then
tmp = 0.5d0 * dble(nucl_num) * (dble(nucl_num) + 3.d0)
List_all_comb_b3_size = int(tmp) + 1
else
print *, 'j1b_type = ', j1b_pen, 'is not implemented'
print *, 'j1b_type = ', j1b_type, 'is not implemented'
stop
endif
@ -230,7 +230,7 @@ END_PROVIDER
List_all_comb_b3_expo = 0.d0
List_all_comb_b3_cent = 0.d0
if(j1b_type .eq. 3) then
if((j1b_type .eq. 3) .or. (j1b_type .eq. 103)) then
do i = 1, List_all_comb_b3_size
@ -287,7 +287,7 @@ END_PROVIDER
List_all_comb_b3_coef(i) = (-1.d0)**dble(phase) * facto * dexp(-List_all_comb_b3_coef(i))
enddo
elseif(j1b_type .eq. 4) then
elseif((j1b_type .eq. 4) .or. (j1b_type .eq. 104)) then
ii = 1
List_all_comb_b3_coef( ii) = 1.d0
@ -347,7 +347,7 @@ END_PROVIDER
else
print *, 'j1b_type = ', j1b_pen, 'is not implemented'
print *, 'j1b_type = ', j1b_type, 'is not implemented'
stop
endif

12
src/becke_numerical_grid/EZFIO.cfg
View File

@ -64,3 +64,15 @@ doc: Number of angular extra_grid points given from input. Warning, this number
interface: ezfio,provider,ocaml
default: 1202
[rad_grid_type]
type: character*(32)
doc: method used to sample the radial space. Possible choices are [KNOWLES | GILL]
interface: ezfio,provider,ocaml
default: KNOWLES
[extra_rad_grid_type]
type: character*(32)
doc: method used to sample the radial space. Possible choices are [KNOWLES | GILL]
interface: ezfio,provider,ocaml
default: KNOWLES

278
src/becke_numerical_grid/extra_grid.irp.f
View File

@ -1,96 +1,149 @@
! ---
BEGIN_PROVIDER [integer, n_points_extra_radial_grid]
&BEGIN_PROVIDER [integer, n_points_extra_integration_angular]
implicit none
BEGIN_DOC
! n_points_extra_radial_grid = number of radial grid points_extra per atom
!
! n_points_extra_integration_angular = number of angular grid points_extra per atom
!
! These numbers are automatically set by setting the grid_type_sgn parameter
END_DOC
if(.not.my_extra_grid_becke)then
select case (extra_grid_type_sgn)
case(0)
n_points_extra_radial_grid = 23
n_points_extra_integration_angular = 170
case(1)
n_points_extra_radial_grid = 50
n_points_extra_integration_angular = 194
case(2)
n_points_extra_radial_grid = 75
n_points_extra_integration_angular = 302
case(3)
n_points_extra_radial_grid = 99
n_points_extra_integration_angular = 590
case default
write(*,*) '!!! Quadrature grid not available !!!'
stop
end select
else
n_points_extra_radial_grid = my_n_pt_r_extra_grid
n_points_extra_integration_angular = my_n_pt_a_extra_grid
endif
BEGIN_DOC
! n_points_extra_radial_grid = number of radial grid points_extra per atom
!
! n_points_extra_integration_angular = number of angular grid points_extra per atom
!
! These numbers are automatically set by setting the grid_type_sgn parameter
END_DOC
implicit none
if(.not.my_extra_grid_becke)then
select case (extra_grid_type_sgn)
case(0)
n_points_extra_radial_grid = 23
n_points_extra_integration_angular = 170
case(1)
n_points_extra_radial_grid = 50
n_points_extra_integration_angular = 194
case(2)
n_points_extra_radial_grid = 75
n_points_extra_integration_angular = 302
case(3)
n_points_extra_radial_grid = 99
n_points_extra_integration_angular = 590
case default
write(*,*) '!!! Quadrature grid not available !!!'
stop
end select
else
n_points_extra_radial_grid = my_n_pt_r_extra_grid
n_points_extra_integration_angular = my_n_pt_a_extra_grid
endif
END_PROVIDER
! ---
BEGIN_PROVIDER [integer, n_points_extra_grid_per_atom]
implicit none
BEGIN_DOC
! Number of grid points_extra per atom
END_DOC
implicit none
n_points_extra_grid_per_atom = n_points_extra_integration_angular * n_points_extra_radial_grid
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, grid_points_extra_radial, (n_points_extra_radial_grid)]
&BEGIN_PROVIDER [double precision, dr_radial_extra_integral]
implicit none
BEGIN_DOC
! points_extra in [0,1] to map the radial integral [0,\infty]
END_DOC
implicit none
integer :: i
dr_radial_extra_integral = 1.d0/dble(n_points_extra_radial_grid-1)
integer :: i
do i = 1, n_points_extra_radial_grid
grid_points_extra_radial(i) = dble(i-1) * dr_radial_extra_integral
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, grid_points_extra_per_atom, (3,n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)]
BEGIN_DOC
! x,y,z coordinates of grid points_extra used for integration in 3d space
END_DOC
implicit none
integer :: i,j,k
double precision :: dr,x_ref,y_ref,z_ref
double precision :: knowles_function
do i = 1, nucl_num
x_ref = nucl_coord(i,1)
y_ref = nucl_coord(i,2)
z_ref = nucl_coord(i,3)
do j = 1, n_points_extra_radial_grid-1
double precision :: x,r
! x value for the mapping of the [0, +\infty] to [0,1]
x = grid_points_extra_radial(j)
integer :: i, j, k
double precision :: dr, x_ref, y_ref, z_ref
double precision :: x, r, tmp
double precision, external :: knowles_function
! value of the radial coordinate for the integration
r = knowles_function(alpha_knowles(grid_atomic_number(i)),m_knowles,x)
grid_points_extra_per_atom = 0.d0
! explicit values of the grid points_extra centered around each atom
do k = 1, n_points_extra_integration_angular
grid_points_extra_per_atom(1,k,j,i) = &
x_ref + angular_quadrature_points_extra(k,1) * r
grid_points_extra_per_atom(2,k,j,i) = &
y_ref + angular_quadrature_points_extra(k,2) * r
grid_points_extra_per_atom(3,k,j,i) = &
z_ref + angular_quadrature_points_extra(k,3) * r
PROVIDE extra_rad_grid_type
if(extra_rad_grid_type .eq. "KNOWLES") then
do i = 1, nucl_num
x_ref = nucl_coord(i,1)
y_ref = nucl_coord(i,2)
z_ref = nucl_coord(i,3)
do j = 1, n_points_extra_radial_grid-1
! x value for the mapping of the [0, +\infty] to [0,1]
x = grid_points_extra_radial(j)
! value of the radial coordinate for the integration
r = knowles_function(alpha_knowles(grid_atomic_number(i)), m_knowles, x)
! explicit values of the grid points_extra centered around each atom
do k = 1, n_points_extra_integration_angular
grid_points_extra_per_atom(1,k,j,i) = x_ref + angular_quadrature_points_extra(k,1) * r
grid_points_extra_per_atom(2,k,j,i) = y_ref + angular_quadrature_points_extra(k,2) * r
grid_points_extra_per_atom(3,k,j,i) = z_ref + angular_quadrature_points_extra(k,3) * r
enddo
enddo
enddo
enddo
elseif(extra_rad_grid_type .eq. "GILL") then
! GILL & CHIEN, 2002
do i = 1, nucl_num
x_ref = nucl_coord(i,1)
y_ref = nucl_coord(i,2)
z_ref = nucl_coord(i,3)
do j = 1, n_points_extra_radial_grid-1
r = R_gill * dble(j-1)**2 / dble(n_points_extra_radial_grid-j+1)**2
! explicit values of the grid points_extra centered around each atom
do k = 1, n_points_extra_integration_angular
grid_points_extra_per_atom(1,k,j,i) = x_ref + angular_quadrature_points_extra(k,1) * r
grid_points_extra_per_atom(2,k,j,i) = y_ref + angular_quadrature_points_extra(k,2) * r
grid_points_extra_per_atom(3,k,j,i) = z_ref + angular_quadrature_points_extra(k,3) * r
enddo
enddo
enddo
else
print*, " extra_rad_grid_type = ", extra_rad_grid_type, ' is not implemented'
stop
endif
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, weight_at_r_extra, (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num) ]
BEGIN_DOC
! Weight function at grid points_extra : w_n(r) according to the equation (22)
! of Becke original paper (JCP, 88, 1988)
@ -99,11 +152,14 @@ BEGIN_PROVIDER [double precision, weight_at_r_extra, (n_points_extra_integration
! represented by the last dimension and the points_extra are labelled by the
! other dimensions.
END_DOC
implicit none
integer :: i,j,k,l,m
double precision :: r(3)
double precision :: accu,cell_function_becke
double precision :: tmp_array(nucl_num)
integer :: i, j, k, l, m
double precision :: r(3)
double precision :: accu
double precision :: tmp_array(nucl_num)
double precision, external :: cell_function_becke
! run over all points_extra in space
! that are referred to each atom
do j = 1, nucl_num
@ -114,6 +170,7 @@ BEGIN_PROVIDER [double precision, weight_at_r_extra, (n_points_extra_integration
r(1) = grid_points_extra_per_atom(1,l,k,j)
r(2) = grid_points_extra_per_atom(2,l,k,j)
r(3) = grid_points_extra_per_atom(3,l,k,j)
accu = 0.d0
! For each of these points_extra in space, ou need to evaluate the P_n(r)
do i = 1, nucl_num
@ -124,18 +181,19 @@ BEGIN_PROVIDER [double precision, weight_at_r_extra, (n_points_extra_integration
enddo
accu = 1.d0/accu
weight_at_r_extra(l,k,j) = tmp_array(j) * accu
if(isnan(weight_at_r_extra(l,k,j)))then
print*,'isnan(weight_at_r_extra(l,k,j))'
print*,l,k,j
accu = 0.d0
do i = 1, nucl_num
! function defined for each atom "i" by equation (13) and (21) with k == 3
tmp_array(i) = cell_function_becke(r,i) ! P_n(r)
print*,i,tmp_array(i)
! Then you compute the summ the P_n(r) function for each of the "r" points_extra
accu += tmp_array(i)
enddo
write(*,'(100(F16.10,X))')tmp_array(j) , accu
print*,'isnan(weight_at_r_extra(l,k,j))'
print*,l,k,j
accu = 0.d0
do i = 1, nucl_num
! function defined for each atom "i" by equation (13) and (21) with k == 3
tmp_array(i) = cell_function_becke(r,i) ! P_n(r)
print*,i,tmp_array(i)
! Then you compute the summ the P_n(r) function for each of the "r" points_extra
accu += tmp_array(i)
enddo
write(*,'(100(F16.10,X))')tmp_array(j) , accu
stop
endif
enddo
@ -144,35 +202,73 @@ BEGIN_PROVIDER [double precision, weight_at_r_extra, (n_points_extra_integration
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, final_weight_at_r_extra, (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num) ]
BEGIN_DOC
! Total weight on each grid point which takes into account all Lebedev, Voronoi and radial weights.
END_DOC
implicit none
integer :: i,j,k,l,m
double precision :: r(3)
double precision :: accu,cell_function_becke
double precision :: tmp_array(nucl_num)
double precision :: contrib_integration,x
double precision :: derivative_knowles_function,knowles_function
! run over all points_extra in space
do j = 1, nucl_num ! that are referred to each atom
do i = 1, n_points_extra_radial_grid -1 !for each radial grid attached to the "jth" atom
x = grid_points_extra_radial(i) ! x value for the mapping of the [0, +\infty] to [0,1]
do k = 1, n_points_extra_integration_angular ! for each angular point attached to the "jth" atom
contrib_integration = derivative_knowles_function(alpha_knowles(grid_atomic_number(j)),m_knowles,x)&
*knowles_function(alpha_knowles(grid_atomic_number(j)),m_knowles,x)**2
final_weight_at_r_extra(k,i,j) = weights_angular_points_extra(k) * weight_at_r_extra(k,i,j) * contrib_integration * dr_radial_extra_integral
if(isnan(final_weight_at_r_extra(k,i,j)))then
print*,'isnan(final_weight_at_r_extra(k,i,j))'
print*,k,i,j
write(*,'(100(F16.10,X))')weights_angular_points_extra(k) , weight_at_r_extra(k,i,j) , contrib_integration , dr_radial_extra_integral
stop
endif
integer :: i, j, k, l, m
double precision :: r(3)
double precision :: tmp_array(nucl_num)
double precision :: contrib_integration, x, tmp
double precision, external :: derivative_knowles_function, knowles_function
PROVIDE extra_rad_grid_type
if(extra_rad_grid_type .eq. "KNOWLES") then
! run over all points_extra in space
do j = 1, nucl_num ! that are referred to each atom
do i = 1, n_points_extra_radial_grid -1 !for each radial grid attached to the "jth" atom
x = grid_points_extra_radial(i) ! x value for the mapping of the [0, +\infty] to [0,1]
do k = 1, n_points_extra_integration_angular ! for each angular point attached to the "jth" atom
contrib_integration = derivative_knowles_function(alpha_knowles(grid_atomic_number(j)),m_knowles,x)&
* knowles_function(alpha_knowles(grid_atomic_number(j)),m_knowles,x)**2
final_weight_at_r_extra(k,i,j) = weights_angular_points_extra(k) * weight_at_r_extra(k,i,j) * contrib_integration * dr_radial_extra_integral
if(isnan(final_weight_at_r_extra(k,i,j)))then
print*,'isnan(final_weight_at_r_extra(k,i,j))'
print*,k,i,j
write(*,'(100(F16.10,X))')weights_angular_points_extra(k) , weight_at_r_extra(k,i,j) , contrib_integration , dr_radial_extra_integral
stop
endif
enddo
enddo
enddo
enddo
elseif(extra_rad_grid_type .eq. "GILL") then
! GILL & CHIEN, 2002
PROVIDE R_gill
tmp = 2.d0 * R_gill * R_gill * R_gill * dble(n_points_extra_radial_grid)
! run over all points_extra in space
do j = 1, nucl_num ! that are referred to each atom
do i = 1, n_points_extra_radial_grid -1 !for each radial grid attached to the "jth" atom
contrib_integration = tmp * dble(i-1)**5 / dble(n_points_extra_radial_grid-i+1)**7
do k = 1, n_points_extra_integration_angular ! for each angular point attached to the "jth" atom
final_weight_at_r_extra(k,i,j) = weights_angular_points_extra(k) * weight_at_r_extra(k,i,j) * contrib_integration
if(isnan(final_weight_at_r_extra(k,i,j)))then
print*,'isnan(final_weight_at_r_extra(k,i,j))'
print*,k,i,j
write(*,'(100(F16.10,X))') weights_angular_points_extra(k), weight_at_r_extra(k,i,j), contrib_integration
stop
endif
enddo
enddo
enddo
else
print*, " extra_rad_grid_type = ", extra_rad_grid_type, ' is not implemented'
stop
endif
END_PROVIDER

15
src/becke_numerical_grid/extra_grid_vector.irp.f
View File

@ -1,26 +1,35 @@
! ---
BEGIN_PROVIDER [integer, n_points_extra_final_grid]
implicit none
BEGIN_DOC
! Number of points_extra which are non zero
END_DOC
integer :: i,j,k,l
implicit none
integer :: i, j, k, l
n_points_extra_final_grid = 0
do j = 1, nucl_num
do i = 1, n_points_extra_radial_grid -1
do k = 1, n_points_extra_integration_angular
if(dabs(final_weight_at_r_extra(k,i,j)) < thresh_extra_grid)then
if(dabs(final_weight_at_r_extra(k,i,j)) < thresh_extra_grid) then
cycle
endif
n_points_extra_final_grid += 1
enddo
enddo
enddo
print*,'n_points_extra_final_grid = ',n_points_extra_final_grid
print*,'n max point = ',n_points_extra_integration_angular*(n_points_extra_radial_grid*nucl_num - 1)
! call ezfio_set_becke_numerical_grid_n_points_extra_final_grid(n_points_extra_final_grid)
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, final_grid_points_extra, (3,n_points_extra_final_grid)]
&BEGIN_PROVIDER [double precision, final_weight_at_r_vector_extra, (n_points_extra_final_grid) ]
&BEGIN_PROVIDER [integer, index_final_points_extra, (3,n_points_extra_final_grid) ]

314
src/becke_numerical_grid/grid_becke.irp.f
View File

@ -1,103 +1,174 @@
! ---
BEGIN_PROVIDER [integer, n_points_radial_grid]
&BEGIN_PROVIDER [integer, n_points_integration_angular]
implicit none
BEGIN_DOC
! n_points_radial_grid = number of radial grid points per atom
!
! n_points_integration_angular = number of angular grid points per atom
!
! These numbers are automatically set by setting the grid_type_sgn parameter
END_DOC
if(.not.my_grid_becke)then
select case (grid_type_sgn)
case(0)
n_points_radial_grid = 23
n_points_integration_angular = 170
case(1)
n_points_radial_grid = 50
n_points_integration_angular = 194
case(2)
n_points_radial_grid = 75
n_points_integration_angular = 302
case(3)
n_points_radial_grid = 99
n_points_integration_angular = 590
case default
write(*,*) '!!! Quadrature grid not available !!!'
stop
end select
else
n_points_radial_grid = my_n_pt_r_grid
n_points_integration_angular = my_n_pt_a_grid
endif
BEGIN_DOC
! n_points_radial_grid = number of radial grid points per atom
!
! n_points_integration_angular = number of angular grid points per atom
!
! These numbers are automatically set by setting the grid_type_sgn parameter
END_DOC
implicit none
if(.not.my_grid_becke)then
select case (grid_type_sgn)
case(0)
n_points_radial_grid = 23
n_points_integration_angular = 170
case(1)
n_points_radial_grid = 50
n_points_integration_angular = 194
case(2)
n_points_radial_grid = 75
n_points_integration_angular = 302
case(3)
n_points_radial_grid = 99
n_points_integration_angular = 590
case default
write(*,*) '!!! Quadrature grid not available !!!'
stop
end select
else
n_points_radial_grid = my_n_pt_r_grid
n_points_integration_angular = my_n_pt_a_grid
endif
END_PROVIDER
! ---
BEGIN_PROVIDER [integer, n_points_grid_per_atom]
implicit none
BEGIN_DOC
! Number of grid points per atom
END_DOC
implicit none
n_points_grid_per_atom = n_points_integration_angular * n_points_radial_grid
END_PROVIDER
BEGIN_PROVIDER [integer , m_knowles]
implicit none
! ---
BEGIN_PROVIDER [integer, m_knowles]
BEGIN_DOC
! value of the "m" parameter in the equation (7) of the paper of Knowles (JCP, 104, 1996)
END_DOC
implicit none
m_knowles = 3
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, R_gill]
implicit none
R_gill = 3.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, grid_points_radial, (n_points_radial_grid)]
&BEGIN_PROVIDER [double precision, dr_radial_integral]
implicit none
BEGIN_DOC
! points in [0,1] to map the radial integral [0,\infty]
END_DOC
dr_radial_integral = 1.d0/dble(n_points_radial_grid-1)
integer :: i
implicit none
integer :: i
dr_radial_integral = 1.d0 / dble(n_points_radial_grid-1)
do i = 1, n_points_radial_grid
grid_points_radial(i) = dble(i-1) * dr_radial_integral
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, grid_points_per_atom, (3,n_points_integration_angular,n_points_radial_grid,nucl_num)]
BEGIN_DOC
! x,y,z coordinates of grid points used for integration in 3d space
END_DOC
implicit none
integer :: i,j,k
double precision :: dr,x_ref,y_ref,z_ref
double precision :: knowles_function
do i = 1, nucl_num
x_ref = nucl_coord(i,1)
y_ref = nucl_coord(i,2)
z_ref = nucl_coord(i,3)
do j = 1, n_points_radial_grid-1
double precision :: x,r
! x value for the mapping of the [0, +\infty] to [0,1]
x = grid_points_radial(j)
integer :: i, j, k
double precision :: dr, x_ref, y_ref, z_ref
double precision :: x, r, tmp
double precision, external :: knowles_function
! value of the radial coordinate for the integration
r = knowles_function(alpha_knowles(grid_atomic_number(i)),m_knowles,x)
grid_points_per_atom = 0.d0
! explicit values of the grid points centered around each atom
do k = 1, n_points_integration_angular
grid_points_per_atom(1,k,j,i) = &
x_ref + angular_quadrature_points(k,1) * r
grid_points_per_atom(2,k,j,i) = &
y_ref + angular_quadrature_points(k,2) * r
grid_points_per_atom(3,k,j,i) = &
z_ref + angular_quadrature_points(k,3) * r
PROVIDE rad_grid_type
if(rad_grid_type .eq. "KNOWLES") then
do i = 1, nucl_num
x_ref = nucl_coord(i,1)
y_ref = nucl_coord(i,2)
z_ref = nucl_coord(i,3)
do j = 1, n_points_radial_grid-1
! x value for the mapping of the [0, +\infty] to [0,1]
x = grid_points_radial(j)
! value of the radial coordinate for the integration
r = knowles_function(alpha_knowles(grid_atomic_number(i)), m_knowles, x)
! explicit values of the grid points centered around each atom
do k = 1, n_points_integration_angular
grid_points_per_atom(1,k,j,i) = x_ref + angular_quadrature_points(k,1) * r
grid_points_per_atom(2,k,j,i) = y_ref + angular_quadrature_points(k,2) * r
grid_points_per_atom(3,k,j,i) = z_ref + angular_quadrature_points(k,3) * r
enddo
enddo
enddo
enddo
elseif(rad_grid_type .eq. "GILL") then
! GILL & CHIEN, 2002
do i = 1, nucl_num
x_ref = nucl_coord(i,1)
y_ref = nucl_coord(i,2)
z_ref = nucl_coord(i,3)
do j = 1, n_points_radial_grid-1
r = R_gill * dble(j-1)**2 / dble(n_points_radial_grid-j+1)**2
! explicit values of the grid points centered around each atom
do k = 1, n_points_integration_angular
grid_points_per_atom(1,k,j,i) = x_ref + angular_quadrature_points(k,1) * r
grid_points_per_atom(2,k,j,i) = y_ref + angular_quadrature_points(k,2) * r
grid_points_per_atom(3,k,j,i) = z_ref + angular_quadrature_points(k,3) * r
enddo
enddo
enddo
else
print*, " rad_grid_type = ", rad_grid_type, ' is not implemented'
stop
endif
END_PROVIDER
BEGIN_PROVIDER [double precision, weight_at_r, (n_points_integration_angular,n_points_radial_grid,nucl_num) ]
! ---
BEGIN_PROVIDER [double precision, weight_at_r, (n_points_integration_angular,n_points_radial_grid,nucl_num)]
BEGIN_DOC
! Weight function at grid points : w_n(r) according to the equation (22)
! of Becke original paper (JCP, 88, 1988)
@ -106,11 +177,13 @@ BEGIN_PROVIDER [double precision, weight_at_r, (n_points_integration_angular,n_p
! represented by the last dimension and the points are labelled by the
! other dimensions.
END_DOC
implicit none
integer :: i,j,k,l,m
double precision :: r(3)
double precision :: accu,cell_function_becke
double precision :: tmp_array(nucl_num)
integer :: i, j, k, l, m
double precision :: r(3), accu
double precision :: tmp_array(nucl_num)
double precision, external :: cell_function_becke
! run over all points in space
! that are referred to each atom
do j = 1, nucl_num
@ -121,28 +194,30 @@ BEGIN_PROVIDER [double precision, weight_at_r, (n_points_integration_angular,n_p
r(1) = grid_points_per_atom(1,l,k,j)
r(2) = grid_points_per_atom(2,l,k,j)
r(3) = grid_points_per_atom(3,l,k,j)
accu = 0.d0
! For each of these points in space, ou need to evaluate the P_n(r)
do i = 1, nucl_num
! function defined for each atom "i" by equation (13) and (21) with k == 3
tmp_array(i) = cell_function_becke(r,i) ! P_n(r)
tmp_array(i) = cell_function_becke(r, i) ! P_n(r)
! Then you compute the summ the P_n(r) function for each of the "r" points
accu += tmp_array(i)
enddo
accu = 1.d0/accu
weight_at_r(l,k,j) = tmp_array(j) * accu
if(isnan(weight_at_r(l,k,j)))then
print*,'isnan(weight_at_r(l,k,j))'
print*,l,k,j
accu = 0.d0
do i = 1, nucl_num
! function defined for each atom "i" by equation (13) and (21) with k == 3
tmp_array(i) = cell_function_becke(r,i) ! P_n(r)
print*,i,tmp_array(i)
! Then you compute the summ the P_n(r) function for each of the "r" points
accu += tmp_array(i)
enddo
write(*,'(100(F16.10,X))')tmp_array(j) , accu
if(isnan(weight_at_r(l,k,j))) then
print*,'isnan(weight_at_r(l,k,j))'
print*,l,k,j
accu = 0.d0
do i = 1, nucl_num
! function defined for each atom "i" by equation (13) and (21) with k == 3
tmp_array(i) = cell_function_becke(r,i) ! P_n(r)
print*,i,tmp_array(i)
! Then you compute the summ the P_n(r) function for each of the "r" points
accu += tmp_array(i)
enddo
write(*,'(100(F16.10,X))')tmp_array(j) , accu
stop
endif
enddo
@ -151,35 +226,76 @@ BEGIN_PROVIDER [double precision, weight_at_r, (n_points_integration_angular,n_p
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, final_weight_at_r, (n_points_integration_angular,n_points_radial_grid,nucl_num)]
BEGIN_PROVIDER [double precision, final_weight_at_r, (n_points_integration_angular,n_points_radial_grid,nucl_num) ]
BEGIN_DOC
! Total weight on each grid point which takes into account all Lebedev, Voronoi and radial weights.
! Total weight on each grid point which takes into account all Lebedev, Voronoi and radial weights.
END_DOC
implicit none
integer :: i,j,k,l,m
double precision :: r(3)
double precision :: accu,cell_function_becke
double precision :: tmp_array(nucl_num)
double precision :: contrib_integration,x
double precision :: derivative_knowles_function,knowles_function
! run over all points in space
do j = 1, nucl_num ! that are referred to each atom
do i = 1, n_points_radial_grid -1 !for each radial grid attached to the "jth" atom
x = grid_points_radial(i) ! x value for the mapping of the [0, +\infty] to [0,1]
do k = 1, n_points_integration_angular ! for each angular point attached to the "jth" atom
contrib_integration = derivative_knowles_function(alpha_knowles(grid_atomic_number(j)),m_knowles,x)&
*knowles_function(alpha_knowles(grid_atomic_number(j)),m_knowles,x)**2
final_weight_at_r(k,i,j) = weights_angular_points(k) * weight_at_r(k,i,j) * contrib_integration * dr_radial_integral
if(isnan(final_weight_at_r(k,i,j)))then
print*,'isnan(final_weight_at_r(k,i,j))'
print*,k,i,j
write(*,'(100(F16.10,X))')weights_angular_points(k) , weight_at_r(k,i,j) , contrib_integration , dr_radial_integral
stop
endif
integer :: i, j, k, l, m
double precision :: r(3)
double precision :: tmp_array(nucl_num)
double precision :: contrib_integration, x, tmp
double precision, external :: derivative_knowles_function, knowles_function
final_weight_at_r = 0.d0
PROVIDE rad_grid_type
if(rad_grid_type .eq. "KNOWLES") then
! run over all points in space
do j = 1, nucl_num ! that are referred to each atom
do i = 1, n_points_radial_grid -1 !for each radial grid attached to the "jth" atom
x = grid_points_radial(i) ! x value for the mapping of the [0, +\infty] to [0,1]
do k = 1, n_points_integration_angular ! for each angular point attached to the "jth" atom
contrib_integration = derivative_knowles_function(alpha_knowles(grid_atomic_number(j)), m_knowles, x) &
* knowles_function(alpha_knowles(grid_atomic_number(j)), m_knowles, x)**2
final_weight_at_r(k,i,j) = weights_angular_points(k) * weight_at_r(k,i,j) * contrib_integration * dr_radial_integral
if(isnan(final_weight_at_r(k,i,j))) then
print*,'isnan(final_weight_at_r(k,i,j))'
print*,k,i,j
write(*,'(100(F16.10,X))') weights_angular_points(k), weight_at_r(k,i,j), contrib_integration
stop
endif
enddo
enddo
enddo
enddo
elseif(rad_grid_type .eq. "GILL") then
! GILL & CHIEN, 2002
tmp = 2.d0 * R_gill * R_gill * R_gill * dble(n_points_radial_grid)
! run over all points in space
do j = 1, nucl_num ! that are referred to each atom
do i = 1, n_points_radial_grid - 1 !for each radial grid attached to the "jth" atom
contrib_integration = tmp * dble(i-1)**5 / dble(n_points_radial_grid-i+1)**7
do k = 1, n_points_integration_angular ! for each angular point attached to the "jth" atom
final_weight_at_r(k,i,j) = weights_angular_points(k) * weight_at_r(k,i,j) * contrib_integration
if(isnan(final_weight_at_r(k,i,j))) then
print*,'isnan(final_weight_at_r(k,i,j))'
print*,k,i,j
write(*,'(100(F16.10,X))') weights_angular_points(k), weight_at_r(k,i,j), contrib_integration, dr_radial_integral
stop
endif
enddo
enddo
enddo
else
print*, " rad_grid_type = ", rad_grid_type, ' is not implemented'
stop
endif
END_PROVIDER

35
src/becke_numerical_grid/grid_becke_vector.irp.f
View File

@ -21,22 +21,27 @@ BEGIN_PROVIDER [integer, n_points_final_grid]
call ezfio_set_becke_numerical_grid_n_points_final_grid(n_points_final_grid)
END_PROVIDER
BEGIN_PROVIDER [double precision, final_grid_points, (3,n_points_final_grid)]
&BEGIN_PROVIDER [double precision, final_weight_at_r_vector, (n_points_final_grid) ]
&BEGIN_PROVIDER [integer, index_final_points, (3,n_points_final_grid) ]
&BEGIN_PROVIDER [integer, index_final_points_reverse, (n_points_integration_angular,n_points_radial_grid,nucl_num) ]
implicit none
! ---
BEGIN_PROVIDER [double precision, final_grid_points, (3,n_points_final_grid)]
&BEGIN_PROVIDER [double precision, final_weight_at_r_vector, (n_points_final_grid)]
&BEGIN_PROVIDER [integer, index_final_points, (3,n_points_final_grid)]
&BEGIN_PROVIDER [integer, index_final_points_reverse, (n_points_integration_angular,n_points_radial_grid,nucl_num)]
BEGIN_DOC
! final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
!
! final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
!
! index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
!
! index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
! final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
!
! final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
!
! index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
!
! index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
END_DOC
integer :: i,j,k,l,i_count
double precision :: r(3)
implicit none
integer :: i, j, k, l, i_count
double precision :: r(3)
i_count = 0
do j = 1, nucl_num
do i = 1, n_points_radial_grid -1
@ -59,6 +64,8 @@ END_PROVIDER
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, final_grid_points_transp, (n_points_final_grid,3)]
implicit none
BEGIN_DOC

142
src/becke_numerical_grid/integration_radial.irp.f
View File

@ -1,71 +1,93 @@
double precision function knowles_function(alpha,m,x)
implicit none
BEGIN_DOC
! Function proposed by Knowles (JCP, 104, 1996) for distributing the radial points :
! the Log "m" function ( equation (7) in the paper )
END_DOC
double precision, intent(in) :: alpha,x
integer, intent(in) :: m
!print*, x
knowles_function = -alpha * dlog(1.d0-x**m)
end
double precision function derivative_knowles_function(alpha,m,x)
implicit none
BEGIN_DOC
! Derivative of the function proposed by Knowles (JCP, 104, 1996) for distributing the radial points
END_DOC
double precision, intent(in) :: alpha,x
integer, intent(in) :: m
double precision :: f
f = x**(m-1)
derivative_knowles_function = alpha * dble(m) * f / (1.d0 - x*f)
end
! ---
BEGIN_PROVIDER [double precision, alpha_knowles, (100)]
implicit none
integer :: i
BEGIN_DOC
! Recommended values for the alpha parameters according to the paper of Knowles (JCP, 104, 1996)
! as a function of the nuclear charge
END_DOC
double precision function knowles_function(alpha, m, x)
! H-He
alpha_knowles(1) = 5.d0
alpha_knowles(2) = 5.d0
BEGIN_DOC
! Function proposed by Knowles (JCP, 104, 1996) for distributing the radial points :
! the Log "m" function ( equation (7) in the paper )
END_DOC
implicit none
double precision, intent(in) :: alpha, x
integer, intent(in) :: m
! Li-Be
alpha_knowles(3) = 7.d0
alpha_knowles(4) = 7.d0
!print*, x
knowles_function = -alpha * dlog(1.d0-x**m)
! B-Ne
do i = 5, 10
alpha_knowles(i) = 5.d0
enddo
return
end
! Na-Mg
do i = 11, 12
alpha_knowles(i) = 7.d0
enddo
! ---
! Al-Ar
do i = 13, 18
alpha_knowles(i) = 5.d0
enddo
double precision function derivative_knowles_function(alpha, m, x)
! K-Ca
do i = 19, 20
alpha_knowles(i) = 7.d0
enddo
BEGIN_DOC
! Derivative of the function proposed by Knowles (JCP, 104, 1996) for distributing the radial points
END_DOC
! Sc-Zn
do i = 21, 30
alpha_knowles(i) = 5.d0
enddo
implicit none
double precision, intent(in) :: alpha, x
integer, intent(in) :: m
double precision :: f
! Ga-Kr
do i = 31, 100
alpha_knowles(i) = 7.d0
enddo
f = x**(m-1)
derivative_knowles_function = alpha * dble(m) * f / (1.d0 - x*f)
return
end
! ---
BEGIN_PROVIDER [double precision, alpha_knowles, (100)]
BEGIN_DOC
! Recommended values for the alpha parameters according to the paper of Knowles (JCP, 104, 1996)
! as a function of the nuclear charge
END_DOC
implicit none
integer :: i
! H-He
alpha_knowles(1) = 5.d0
alpha_knowles(2) = 5.d0
! Li-Be
alpha_knowles(3) = 7.d0
alpha_knowles(4) = 7.d0
! B-Ne
do i = 5, 10
alpha_knowles(i) = 5.d0
enddo
! Na-Mg
do i = 11, 12
alpha_knowles(i) = 7.d0
enddo
! Al-Ar
do i = 13, 18
alpha_knowles(i) = 5.d0
enddo
! K-Ca
do i = 19, 20
alpha_knowles(i) = 7.d0
enddo
! Sc-Zn
do i = 21, 30
alpha_knowles(i) = 5.d0
enddo
! Ga-Kr
do i = 31, 100
alpha_knowles(i) = 7.d0
enddo
END_PROVIDER
! ---
END_PROVIDER

43
src/becke_numerical_grid/step_function_becke.irp.f
View File

@ -20,31 +20,42 @@ double precision function f_function_becke(x)
f_function_becke = 1.5d0 * x - 0.5d0 * x*x*x
end
double precision function cell_function_becke(r,atom_number)
implicit none
double precision, intent(in) :: r(3)
integer, intent(in) :: atom_number
! ---
double precision function cell_function_becke(r, atom_number)
BEGIN_DOC
! atom_number :: atom on which the cell function of Becke (1988, JCP,88(4))
! atom_number :: atom on which the cell function of Becke (1988, JCP,88(4))
! r(1:3) :: x,y,z coordinantes of the current point
END_DOC
double precision :: mu_ij,nu_ij
double precision :: distance_i,distance_j,step_function_becke
integer :: j
distance_i = (r(1) - nucl_coord_transp(1,atom_number) ) * (r(1) - nucl_coord_transp(1,atom_number))
implicit none
double precision, intent(in) :: r(3)
integer, intent(in) :: atom_number
integer :: j
double precision :: mu_ij, nu_ij
double precision :: distance_i, distance_j, step_function_becke
distance_i = (r(1) - nucl_coord_transp(1,atom_number) ) * (r(1) - nucl_coord_transp(1,atom_number))
distance_i += (r(2) - nucl_coord_transp(2,atom_number) ) * (r(2) - nucl_coord_transp(2,atom_number))
distance_i += (r(3) - nucl_coord_transp(3,atom_number) ) * (r(3) - nucl_coord_transp(3,atom_number))
distance_i = dsqrt(distance_i)
distance_i = dsqrt(distance_i)
cell_function_becke = 1.d0
do j = 1, nucl_num
if(j==atom_number)cycle
distance_j = (r(1) - nucl_coord_transp(1,j) ) * (r(1) - nucl_coord_transp(1,j))
distance_j+= (r(2) - nucl_coord_transp(2,j) ) * (r(2) - nucl_coord_transp(2,j))
distance_j+= (r(3) - nucl_coord_transp(3,j) ) * (r(3) - nucl_coord_transp(3,j))
distance_j = dsqrt(distance_j)
mu_ij = (distance_i - distance_j)*nucl_dist_inv(atom_number,j)
if(j==atom_number) cycle
distance_j = (r(1) - nucl_coord_transp(1,j) ) * (r(1) - nucl_coord_transp(1,j))
distance_j += (r(2) - nucl_coord_transp(2,j) ) * (r(2) - nucl_coord_transp(2,j))
distance_j += (r(3) - nucl_coord_transp(3,j) ) * (r(3) - nucl_coord_transp(3,j))
distance_j = dsqrt(distance_j)
mu_ij = (distance_i - distance_j) * nucl_dist_inv(atom_number,j)
nu_ij = mu_ij + slater_bragg_type_inter_distance_ua(atom_number,j) * (1.d0 - mu_ij*mu_ij)
cell_function_becke *= step_function_becke(nu_ij)
enddo
return
end

4
src/non_h_ints_mu/j12_nucl_utils.irp.f
View File

@ -59,7 +59,7 @@ BEGIN_PROVIDER [ double precision, v_1b, (n_points_final_grid)]
else
print*, 'j1b_type = ', j1b_pen, 'is not implemented for v_1b'
print*, 'j1b_type = ', j1b_type, 'is not implemented for v_1b'
stop
endif
@ -158,7 +158,7 @@ BEGIN_PROVIDER [double precision, v_1b_grad, (3, n_points_final_grid)]
else
print*, 'j1b_type = ', j1b_pen, 'is not implemented'
print*, 'j1b_type = ', j1b_type, 'is not implemented'
stop
endif