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Added cholesky vectors in export

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Anthony Scemama 2023-05-04 14:31:49 +02:00
parent cfbae398c7
commit 400ec36d26
2 changed files with 90 additions and 0 deletions
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12
devel/trexio/EZFIO.cfg
View File

@ -34,9 +34,21 @@ doc: If True, export two-electron integrals in AO basis
interface: ezfio, ocaml, provider interface: ezfio, ocaml, provider
default: False default: False
[export_ao_two_e_ints_cholesky]
type: logical
doc: If True, export Cholesky-decomposed two-electron integrals in AO basis
interface: ezfio, ocaml, provider
default: False
[export_mo_two_e_ints] [export_mo_two_e_ints]
type: logical type: logical
doc: If True, export two-electron integrals in MO basis doc: If True, export two-electron integrals in MO basis
interface: ezfio, ocaml, provider interface: ezfio, ocaml, provider
default: False default: False
[export_mo_two_e_ints_cholesky]
type: logical
doc: If True, export Cholesky-decomposed two-electron integrals in MO basis
interface: ezfio, ocaml, provider
default: False

78
devel/trexio/export_trexio_routines.irp.f
View File

@ -319,6 +319,44 @@ subroutine export_trexio
end if end if
end if end if
! Two-e AO integrals - Cholesky
! -----------------------------
if (export_ao_two_e_ints_cholesky) then
print *, 'AO two-e integrals Cholesky'
rc = trexio_write_ao_2e_int_eri_cholesky_num(f, cholesky_ao_num)
call trexio_assert(rc, TREXIO_SUCCESS)
icount = 0_8
offset = 0_8
do k=1,cholesky_ao_num
do j=1,ao_num
do i=1,ao_num
integral = cholesky_ao(i,j,k)
if (integral == 0.d0) cycle
icount += 1_8
eri_buffer(icount) = integral
eri_index(1,icount) = i
eri_index(2,icount) = j
eri_index(3,icount) = k
if (icount == BUFSIZE) then
rc = trexio_write_ao_2e_int_eri_cholesky(f, offset, icount, eri_index, eri_buffer)
call trexio_assert(rc, TREXIO_SUCCESS)
offset += icount
icount = 0_8
end if
end do
end do
end do
if (icount > 0_8) then
rc = trexio_write_ao_2e_int_eri_cholesky(f, offset, icount, eri_index, eri_buffer)
call trexio_assert(rc, TREXIO_SUCCESS)
end if
end if
! Molecular orbitals ! Molecular orbitals
! ------------------ ! ------------------
@ -404,6 +442,46 @@ subroutine export_trexio
end if end if
end if end if
! Two-e MO integrals - Cholesky
! -----------------------------
if (export_mo_two_e_ints_cholesky) then
print *, 'MO two-e integrals Cholesky'
PROVIDE mo_two_e_integrals_in_map
icount = 0_8
offset = 0_8
do l=1,mo_num
do k=1,mo_num
do j=l,mo_num
do i=k,mo_num
if (i==j .and. k<l) cycle
if (i<j) cycle
integral = mo_two_e_integral(i,j,k,l)
if (integral == 0.d0) cycle
icount += 1_8
eri_buffer(icount) = integral
eri_index(1,icount) = i
eri_index(2,icount) = j
eri_index(3,icount) = k
eri_index(4,icount) = l
if (icount == BUFSIZE) then
rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
call trexio_assert(rc, TREXIO_SUCCESS)
offset += icount
icount = 0_8
end if
end do
end do
end do
end do
if (icount > 0_8) then
rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
call trexio_assert(rc, TREXIO_SUCCESS)
end if
end if
! One-e RDM ! One-e RDM