LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-06-01 19:05:25 +02:00
Code Issues Releases Wiki Activity

EZFIO I/O for 1-e integrals

Browse Source
This commit is contained in:
Anthony Scemama 2016-09-28 20:27:59 +02:00
parent bca504aebd
commit 0b769ccf32
4 changed files with 82 additions and 52 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

22
src/AO_Basis/EZFIO.cfg
View File

@ -54,3 +54,25 @@ type: logical
doc: If true, use AOs in Cartesian coordinates (6d,10f,...)
interface: ezfio, provider
default: false
[integral_overlap]
type: double precision
doc: Overlap integrals in AO basis set
size: (ao_basis.ao_num,ao_basis.ao_num)
interface: ezfio
default: false
[integral_nuclear]
type: double precision
doc: Nucleus-electron integrals in AO basis set
size: (ao_basis.ao_num,ao_basis.ao_num)
interface: ezfio
default: false
[integral_kinetic]
type: double precision
doc: Kinetic energy integrals in AO basis set
size: (ao_basis.ao_num,ao_basis.ao_num)
interface: ezfio
default: false

98
src/AO_Basis/ao_overlap.irp.f → src/Integrals_Monoelec/ao_overlap.irp.f
View File

@ -14,51 +14,61 @@
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, &
!$OMP ao_overlap_x,ao_overlap_y,ao_overlap_z,ao_overlap,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
!$OMP ao_expo_ordered_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_ordered_transp(n,j)
!DEC$ VECTOR ALIGNED
do l = 1, ao_prim_num(i)
beta = ao_expo_ordered_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_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_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
if (read_ao_one_integrals) then
call ezfio_get_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num))
call ezfio_set_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num))
print *, 'AO overlap integrals read from disk'
else
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, &
!$OMP ao_overlap_x,ao_overlap_y,ao_overlap_z,ao_overlap,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
!$OMP ao_expo_ordered_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_ordered_transp(n,j)
!DEC$ VECTOR ALIGNED
do l = 1, ao_prim_num(i)
beta = ao_expo_ordered_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_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_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
enddo
!$OMP END PARALLEL DO
enddo
!$OMP END PARALLEL DO
endif
if (write_ao_one_integrals) then
call ezfio_set_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num))
print *, 'AO overlap integrals written to disk'
endif
END_PROVIDER

7
src/Integrals_Monoelec/kin_ao_ints.irp.f
View File

@ -131,8 +131,8 @@ BEGIN_PROVIDER [double precision, ao_kinetic_integral, (ao_num_align,ao_num)]
integer :: i,j,k,l
if (read_ao_one_integrals) then
call read_one_e_integrals('ao_kinetic_integral', ao_kinetic_integral,&
size(ao_kinetic_integral,1), size(ao_kinetic_integral,2))
call ezfio_get_ao_basis_integral_kinetic(ao_kinetic_integral(1:ao_num, 1:ao_num))
call ezfio_set_ao_basis_integral_kinetic(ao_kinetic_integral(1:ao_num, 1:ao_num))
print *, 'AO kinetic integrals read from disk'
else
!$OMP PARALLEL DO DEFAULT(NONE) &
@ -151,8 +151,7 @@ BEGIN_PROVIDER [double precision, ao_kinetic_integral, (ao_num_align,ao_num)]
!$OMP END PARALLEL DO
endif
if (write_ao_one_integrals) then
call write_one_e_integrals('ao_kinetic_integral', ao_kinetic_integral,&
size(ao_kinetic_integral,1), size(ao_kinetic_integral,2))
call ezfio_set_ao_basis_integral_kinetic(ao_kinetic_integral(1:ao_num, 1:ao_num))
print *, 'AO kinetic integrals written to disk'
endif
END_PROVIDER

7
src/Integrals_Monoelec/pot_ao_ints.irp.f
View File

@ -11,8 +11,8 @@ BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral, (ao_num_align,ao_num)]
double precision :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
if (read_ao_one_integrals) then
call read_one_e_integrals('ao_ne_integral', ao_nucl_elec_integral, &
size(ao_nucl_elec_integral,1), size(ao_nucl_elec_integral,2))
call ezfio_get_ao_basis_integral_nuclear(ao_nucl_elec_integral(1:ao_num, 1:ao_num))
call ezfio_set_ao_basis_integral_nuclear(ao_nucl_elec_integral(1:ao_num, 1:ao_num))
print *, 'AO N-e integrals read from disk'
else
@ -74,8 +74,7 @@ BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral, (ao_num_align,ao_num)]
!$OMP END PARALLEL
endif
if (write_ao_one_integrals) then
call write_one_e_integrals('ao_ne_integral', ao_nucl_elec_integral, &
size(ao_nucl_elec_integral,1), size(ao_nucl_elec_integral,2))
call ezfio_set_ao_basis_integral_nuclear(ao_nucl_elec_integral(1:ao_num, 1:ao_num))
print *, 'AO N-e integrals written to disk'
endif