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EZFIO I/O for 1-e integrals

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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
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22
src/AO_Basis/EZFIO.cfg
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@ -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

10
src/AO_Basis/ao_overlap.irp.f → src/Integrals_Monoelec/ao_overlap.irp.f
View File

@ -14,6 +14,11 @@
double precision :: alpha, beta, c
double precision :: A_center(3), B_center(3)
integer :: power_A(3), power_B(3)
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) &
@ -59,6 +64,11 @@
enddo
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
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@ -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
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@ -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