10
0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00

Merge branch 'master' of github.com:LCPQ/quantum_package

This commit is contained in:
Anthony Scemama 2015-01-08 20:15:32 +01:00
commit 0d5de32c29
2 changed files with 122 additions and 0 deletions

121
src/AOs/ao_overlap.irp.f Normal file
View 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

View File

@ -0,0 +1 @@
AOs Electrons Ezfio_files MonoInts MOs Nuclei Output Utils