pot_ao_extra ints work

plugins/local/ao_extra_basis/EZFIO.cfg

@@ -11,37 +11,37 @@ interface: ezfio, provider
 [ao_extra_prim_num]
 type: integer
 doc: Number of primitives per |ao_extra|
-size: (extra_basis.ao_extra_num)
+size: (ao_extra_basis.ao_extra_num)
 interface: ezfio, provider
 
 [ao_extra_prim_num_max]
 type: integer
 doc: Maximum number of primitives
-default: =maxval(extra_basis.ao_extra_prim_num)
+default: =maxval(ao_extra_basis.ao_extra_prim_num)
 interface: ezfio
 
 [ao_extra_nucl]
 type: integer
 doc: Index of the nucleus on which the |ao_extra| is centered
-size: (extra_basis.ao_extra_num)
+size: (ao_extra_basis.ao_extra_num)
 interface: ezfio, provider
 
 [ao_extra_power]
 type: integer
 doc: Powers of x, y and z for each |ao_extra|
-size: (extra_basis.ao_extra_num,3)
+size: (ao_extra_basis.ao_extra_num,3)
 interface: ezfio, provider
 
 [ao_extra_coef]
 type: double precision
 doc: Primitive coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** ao_extras.
-size: (extra_basis.ao_extra_num,extra_basis.ao_extra_prim_num_max)
+size: (ao_extra_basis.ao_extra_num,ao_extra_basis.ao_extra_prim_num_max)
 interface: ezfio, provider
 
 [ao_extra_expo]
 type: double precision
 doc: Exponents for each primitive of each |ao_extra|
-size: (extra_basis.ao_extra_num,extra_basis.ao_extra_prim_num_max)
+size: (ao_extra_basis.ao_extra_num,ao_extra_basis.ao_extra_prim_num_max)
 interface: ezfio, provider
 
 [ao_extra_md5]
@@ -70,18 +70,18 @@ default: true
 [ao_extra_expo_im]
 type: double precision
 doc: imag part for Exponents for each primitive of each cGTOs |ao_extra|
-size: (extra_basis.ao_extra_num,extra_basis.ao_extra_prim_num_max)
+size: (ao_extra_basis.ao_extra_num,ao_extra_basis.ao_extra_prim_num_max)
 interface: ezfio, provider
 
 [ao_extra_expo_pw]
 type: double precision
 doc: plane wave part for each primitive GTOs |ao_extra|
-size: (3,extra_basis.ao_extra_num,extra_basis.ao_extra_prim_num_max)
+size: (3,ao_extra_basis.ao_extra_num,ao_extra_basis.ao_extra_prim_num_max)
 interface: ezfio, provider
 
 [ao_extra_expo_phase]
 type: double precision
 doc: phase shift for each primitive GTOs |ao_extra|
-size: (3,extra_basis.ao_extra_num,extra_basis.ao_extra_prim_num_max)
+size: (3,ao_extra_basis.ao_extra_num,ao_extra_basis.ao_extra_prim_num_max)
 interface: ezfio, provider
 

plugins/local/ao_extra_basis/extra_basis.irp.f

@@ -12,4 +12,5 @@ program extra_basis
   print*,'extra_nucl_coord  = '
   print*,extra_nucl_coord(i,1:3)
  enddo
+ print*,ao_extra_num
 end

plugins/local/extra_basis_int/NEED

@@ -1,2 +1,2 @@
-extra_basis
+ao_extra_basis
 ao_one_e_ints

plugins/local/extra_basis_int/ao_overlap.irp.f

@@ -134,3 +134,56 @@ END_PROVIDER
 
 ! ---
 
+subroutine get_ao_mixed_overlap(r_nucl,ao_mixed_overlap)
+ implicit none
+ BEGIN_DOC
+! returns the overlap integrals between the AOs and the extra_AOs located at r_nucl
+ END_DOC
+ double precision, intent(in) :: r_nucl(extra_nucl_num,3)
+ double precision, intent(out):: ao_mixed_overlap(ao_extra_num,ao_num)
+ integer :: j,i,l,n, power_A(3), power_B(3), dim1
+ double precision :: A_center(3), B_center(3), alpha, beta
+ double precision :: overlap_x,overlap_y,overlap_z,overlap,c
+ dim1=100
+ ao_mixed_overlap = 0.d0
+
+!$OMP PARALLEL DO SCHEDULE(GUIDED) &
+!$OMP DEFAULT(NONE) &
+!$OMP PRIVATE(A_center,B_center,power_A,power_B,&
+!$OMP  overlap_x,overlap_y, overlap_z, overlap, &
+!$OMP  alpha, beta,i,j,n,l,c) &
+!$OMP SHARED(r_nucl,ao_extra_power,ao_extra_prim_num, &
+!$OMP  ao_mixed_overlap,ao_extra_num,ao_extra_coef_normalized_ordered_transp,ao_extra_nucl, &
+!$OMP  ao_extra_expo_ordered_transp,dim1, &
+!$OMP  nucl_coord,ao_power,ao_prim_num, &
+!$OMP  ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
+!$OMP  ao_expo_ordered_transp)
+ do i = 1, ao_num
+   B_center(1) = nucl_coord( ao_nucl(i), 1 )
+   B_center(2) = nucl_coord( ao_nucl(i), 2 )
+   B_center(3) = nucl_coord( ao_nucl(i), 3 )
+   power_B(1)  = ao_power( i, 1 )
+   power_B(2)  = ao_power( i, 2 )
+   power_B(3)  = ao_power( i, 3 )
+   do l = 1, ao_prim_num(i)
+     beta = ao_expo_ordered_transp(l,i)
+     do j=1,ao_extra_num
+      A_center(1) = r_nucl( ao_extra_nucl(j), 1 )
+      A_center(2) = r_nucl( ao_extra_nucl(j), 2 )
+      A_center(3) = r_nucl( ao_extra_nucl(j), 3 )
+      power_A(1)  = ao_extra_power( j, 1 )
+      power_A(2)  = ao_extra_power( j, 2 )
+      power_A(3)  = ao_extra_power( j, 3 )
+      do n = 1,ao_extra_prim_num(j)
+       alpha = ao_extra_expo_ordered_transp(n,j)
+       call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
+       c = ao_extra_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
+       ao_mixed_overlap(j,i) += c * overlap
+      enddo
+     enddo
+  enddo
+ enddo
+!$OMP END PARALLEL DO
+
+
+end

plugins/local/extra_basis_int/extra_basis_int.irp.f

@@ -3,5 +3,48 @@ program extra_basis_int
   BEGIN_DOC
 ! TODO : Put the documentation of the program here
   END_DOC
-  print *, 'Hello world'
+!  call test_overlap
+  call routine_test_pot_ne
+end
+
+subroutine test_overlap
+ implicit none
+  integer :: i,j
+  do i = 1, ao_extra_num
+   do j = 1, ao_extra_num 
+    write(33,*)ao_extra_overlap(j,i)
+   enddo
+  enddo
+end
+
+subroutine test_overlap_mixed
+ implicit none
+  integer :: i,j
+  double precision, allocatable :: ao_mixed_overlap(:,:)
+  allocate(ao_mixed_overlap(ao_extra_num,ao_num))
+  call get_ao_mixed_overlap(extra_nucl_coord,ao_mixed_overlap)
+  do i = 1, ao_extra_num
+   do j = 1, ao_num 
+    write(33,*)dabs(ao_extra_overlap_mixed(j,i)-ao_mixed_overlap(i,j))
+    write(*,*)ao_extra_overlap_mixed(j,i),ao_mixed_overlap(i,j),dabs(ao_extra_overlap_mixed(j,i)-ao_mixed_overlap(i,j))
+   enddo
+  enddo
+end
+
+subroutine  routine_test_pot_ne
+ implicit none
+ integer :: i,j
+ double precision :: integral, C_center(3), mu_in
+ double precision :: NAI_pol_mult_erf_ao_extra
+ C_center(1) = 0.1d0
+ C_center(2) = -0.3d0
+ C_center(3) =  0.8d0
+ mu_in = 1.d10
+ do i = 1, ao_extra_num
+  do j = 1, ao_extra_num
+   integral = NAI_pol_mult_erf_ao_extra(i, j, mu_in, C_center)
+   write(33,*)j,i,integral
+  enddo
+ enddo
+
 end

plugins/local/extra_basis_int/pot_ao_ints.irp.f

@@ -0,0 +1,93 @@
+
+double precision function NAI_pol_mult_erf_ao_extra(i_ao, j_ao, mu_in, C_center)
+
+  BEGIN_DOC
+  !
+  ! Computes the following integral :
+  ! $\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) \frac{\erf(\mu |r - R_C|)}{|r - R_C|}$.
+  !
+  !
+  ! where $\chi_i(r)$ AND $\chi_j(r)$ belongs to the extra basis 
+  END_DOC
+
+  implicit none
+  integer,          intent(in)   :: i_ao, j_ao
+  double precision, intent(in)   :: mu_in, C_center(3)
+
+  integer                        :: i, j, num_A, num_B, power_A(3), power_B(3), n_pt_in
+  double precision               :: A_center(3), B_center(3), integral, alpha, beta
+
+  double precision               :: NAI_pol_mult_erf
+
+  num_A         = ao_extra_nucl(i_ao)
+  power_A(1:3)  = ao_extra_power(i_ao,1:3)
+  A_center(1:3) = extra_nucl_coord(num_A,1:3)
+  num_B         = ao_extra_nucl(j_ao)
+  power_B(1:3)  = ao_extra_power(j_ao,1:3)
+  B_center(1:3) = extra_nucl_coord(num_B,1:3)
+
+  n_pt_in = n_pt_max_extra_basis_integrals
+
+  NAI_pol_mult_erf_ao_extra = 0.d0
+  do i = 1, ao_extra_prim_num(i_ao)
+    alpha = ao_extra_expo_ordered_transp(i,i_ao)
+    do j = 1, ao_extra_prim_num(j_ao)
+      beta = ao_extra_expo_ordered_transp(j,j_ao)
+
+      integral = NAI_pol_mult_erf(A_center, B_center, power_A, power_B, alpha, beta, C_center, n_pt_in,mu_in)
+
+      NAI_pol_mult_erf_ao_extra += integral * ao_extra_coef_normalized_ordered_transp(j,j_ao) * ao_extra_coef_normalized_ordered_transp(i,i_ao)
+    enddo
+  enddo
+
+end function NAI_pol_mult_erf_ao_extra
+
+! ---
+
+double precision function NAI_pol_mult_erf_ao_extra_mixed(i_ao, j_ao, mu_in, C_center)
+
+  BEGIN_DOC
+  !
+  ! Computes the following integral :
+  ! $\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) \frac{\erf(\mu |r - R_C|)}{|r - R_C|}$.
+  !
+  !
+  ! where $\chi_i(r)$ belongs to the extra basis and $\chi_j(r)$ to the regular basis 
+  END_DOC
+
+  implicit none
+  integer,          intent(in)   :: i_ao, j_ao
+  double precision, intent(in)   :: mu_in, C_center(3)
+
+  integer                        :: i, j, num_A, num_B, power_A(3), power_B(3), n_pt_in
+  double precision               :: A_center(3), B_center(3), integral, alpha, beta
+
+  double precision               :: NAI_pol_mult_erf
+
+  ! A = chi_i == extra basis 
+  num_A         = ao_extra_nucl(i_ao)
+  power_A(1:3)  = ao_extra_power(i_ao,1:3)
+  A_center(1:3) = extra_nucl_coord(num_A,1:3)
+  ! B = chi_j == regular basis 
+  num_B         = ao_nucl(j_ao)
+  power_B(1:3)  = ao_power(j_ao,1:3)
+  B_center(1:3) = nucl_coord(num_B,1:3)
+
+  n_pt_in = max(n_pt_max_integrals,n_pt_max_extra_basis_integrals)
+
+  NAI_pol_mult_erf_ao_extra_mixed = 0.d0
+  do i = 1, ao_extra_prim_num(i_ao)
+    alpha = ao_extra_expo_ordered_transp(i,i_ao)
+    do j = 1, ao_prim_num(j_ao)
+      beta = ao_expo_ordered_transp(j,j_ao)
+
+      integral = NAI_pol_mult_erf(A_center, B_center, power_A, power_B, alpha, beta, C_center, n_pt_in,mu_in)
+
+      NAI_pol_mult_erf_ao_extra_mixed += integral * ao_coef_normalized_ordered_transp(j,j_ao) * ao_extra_coef_normalized_ordered_transp(i,i_ao)
+    enddo
+  enddo
+
+end 
+
+! ---
+

plugins/local/extra_basis_int/ref_extra_basis.irp.f

@@ -0,0 +1,35 @@
+program pouet
+ implicit none
+! call ref_overlap
+ call ref_pot
+
+end
+
+subroutine ref_overlap
+ implicit none
+ integer :: i,j
+ do i = 1, ao_num
+  do j = 1, ao_num
+   write(34,*)ao_overlap(j,i)
+  enddo
+ enddo
+
+end
+
+subroutine ref_pot
+ implicit none
+ integer :: i,j
+ double precision :: integral, C_center(3), mu_in
+ double precision :: NAI_pol_mult_erf_ao
+ C_center(1) = 0.1d0
+ C_center(2) = -0.3d0
+ C_center(3) =  0.8d0
+ mu_in = 1.d10
+ do i = 1, ao_num
+  do j = 1, ao_num
+   integral = NAI_pol_mult_erf_ao(i, j, mu_in, C_center)
+   write(34,*)j,i,integral
+  enddo
+ enddo
+
+end