mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
add ao_overlap.irp.f and NEEDED_MODULES for Molden
This commit is contained in:
Manu
parent
7f6e33b9be
commit
c759078572
121
src/AOs/ao_overlap.irp.f
Normal file
121
src/AOs/ao_overlap.irp.f
Normal file
@ -0,0 +1,121 @@
|
||||
BEGIN_PROVIDER [ double precision, ao_overlap,(ao_num_align,ao_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, ao_overlap_x,(ao_num_align,ao_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, ao_overlap_y,(ao_num_align,ao_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, ao_overlap_z,(ao_num_align,ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Overlap between atomic basis functions:
|
||||
! :math:`\int \chi_i(r) \chi_j(r) dr)`
|
||||
END_DOC
|
||||
integer :: i,j,n,l
|
||||
double precision :: f
|
||||
integer :: dim1
|
||||
double precision :: overlap, overlap_x, overlap_y, overlap_z
|
||||
double precision :: alpha, beta, c
|
||||
double precision :: A_center(3), B_center(3)
|
||||
integer :: power_A(3), power_B(3)
|
||||
dim1=100
|
||||
!$OMP PARALLEL DO SCHEDULE(GUIDED) &
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(A_center,B_center,power_A,power_B,&
|
||||
!$OMP overlap_x,overlap_y, overlap_z, overlap, &
|
||||
!$OMP alpha, beta,i,j,c) &
|
||||
!$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
|
||||
!$OMP ao_overlap_x,ao_overlap_y,ao_overlap_z,ao_overlap,ao_num,ao_coef_transp,ao_nucl, &
|
||||
!$OMP ao_expo_transp,dim1)
|
||||
do j=1,ao_num
|
||||
A_center(1) = nucl_coord( ao_nucl(j), 1 )
|
||||
A_center(2) = nucl_coord( ao_nucl(j), 2 )
|
||||
A_center(3) = nucl_coord( ao_nucl(j), 3 )
|
||||
power_A(1) = ao_power( j, 1 )
|
||||
power_A(2) = ao_power( j, 2 )
|
||||
power_A(3) = ao_power( j, 3 )
|
||||
!DEC$ VECTOR ALIGNED
|
||||
!DEC$ VECTOR ALWAYS
|
||||
do i= 1,ao_num
|
||||
ao_overlap(i,j)= 0.d0
|
||||
ao_overlap_x(i,j)= 0.d0
|
||||
ao_overlap_y(i,j)= 0.d0
|
||||
ao_overlap_z(i,j)= 0.d0
|
||||
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 n = 1,ao_prim_num(j)
|
||||
alpha = ao_expo_transp(n,j)
|
||||
!DEC$ VECTOR ALIGNED
|
||||
do l = 1, ao_prim_num(i)
|
||||
beta = ao_expo_transp(l,i)
|
||||
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
|
||||
c = ao_coef_transp(n,j) * ao_coef_transp(l,i)
|
||||
ao_overlap(i,j) += c * overlap
|
||||
ao_overlap_x(i,j) += c * overlap_x
|
||||
ao_overlap_y(i,j) += c * overlap_y
|
||||
ao_overlap_z(i,j) += c * overlap_z
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ao_overlap_abs,(ao_num_align,ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Overlap between absolute value of atomic basis functions:
|
||||
! :math:`\int |\chi_i(r)| |\chi_j(r)| dr)`
|
||||
END_DOC
|
||||
integer :: i,j,n,l
|
||||
double precision :: f
|
||||
integer :: dim1
|
||||
double precision :: overlap, overlap_x, overlap_y, overlap_z
|
||||
double precision :: alpha, beta
|
||||
double precision :: A_center(3), B_center(3)
|
||||
integer :: power_A(3), power_B(3)
|
||||
double precision :: lower_exp_val, dx
|
||||
dim1=100
|
||||
lower_exp_val = 40.d0
|
||||
!$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,dx) &
|
||||
!$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
|
||||
!$OMP ao_overlap_abs,ao_num,ao_coef_transp,ao_nucl, &
|
||||
!$OMP ao_expo_transp,dim1,lower_exp_val)
|
||||
do j=1,ao_num
|
||||
A_center(1) = nucl_coord( ao_nucl(j), 1 )
|
||||
A_center(2) = nucl_coord( ao_nucl(j), 2 )
|
||||
A_center(3) = nucl_coord( ao_nucl(j), 3 )
|
||||
power_A(1) = ao_power( j, 1 )
|
||||
power_A(2) = ao_power( j, 2 )
|
||||
power_A(3) = ao_power( j, 3 )
|
||||
!DEC$ VECTOR ALIGNED
|
||||
!DEC$ VECTOR ALWAYS
|
||||
do i= 1,ao_num
|
||||
ao_overlap_abs(i,j)= 0.d0
|
||||
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 n = 1,ao_prim_num(j)
|
||||
alpha = ao_expo_transp(n,j)
|
||||
!DEC$ VECTOR ALIGNED
|
||||
do l = 1, ao_prim_num(i)
|
||||
beta = ao_expo_transp(l,i)
|
||||
call overlap_x_abs(A_center(1),B_center(1),alpha,beta,power_A(1),power_B(1),overlap_x,lower_exp_val,dx,dim1)
|
||||
call overlap_x_abs(A_center(2),B_center(2),alpha,beta,power_A(2),power_B(2),overlap_y,lower_exp_val,dx,dim1)
|
||||
call overlap_x_abs(A_center(3),B_center(3),alpha,beta,power_A(3),power_B(3),overlap_z,lower_exp_val,dx,dim1)
|
||||
ao_overlap_abs(i,j) += abs(ao_coef_transp(n,j) * ao_coef_transp(l,i)) * overlap_x * overlap_y * overlap_z
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
END_PROVIDER
|
||||
|
||||
1
src/Molden/NEEDED_MODULES
Normal file
1
src/Molden/NEEDED_MODULES
Normal file
@ -0,0 +1 @@
|
||||
AOs Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
|
||||
Loading…
Reference in New Issue
Block a user