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Fixed NAO import TREXIO

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This commit is contained in:
Anthony Scemama 2024-12-16 17:13:32 +01:00
parent 1931b80fc5
commit 5421126fc1
2 changed files with 148 additions and 58 deletions
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172
src/determinants/ref_bitmask.irp.f
View File

@ -1,9 +1,121 @@
BEGIN_PROVIDER [ double precision, ref_bitmask_energy ] BEGIN_PROVIDER [ double precision, ref_bitmask_one_e_energy ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_one_e_energy ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_kinetic_energy ] use bitmasks
&BEGIN_PROVIDER [ double precision, ref_bitmask_n_e_energy ] implicit none
&BEGIN_PROVIDER [ double precision, ref_bitmask_two_e_energy ] BEGIN_DOC
&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_ab ] ! One-electron energy of the reference bitmask used in Slater rules
END_DOC
integer :: occ(N_int*bit_kind_size,2)
integer :: i
call bitstring_to_list(ref_bitmask(1,1), occ(1,1), i, N_int)
call bitstring_to_list(ref_bitmask(1,2), occ(1,2), i, N_int)
ref_bitmask_one_e_energy = 0.d0
do i = 1, elec_beta_num
ref_bitmask_one_e_energy += mo_one_e_integrals(occ(i,1),occ(i,1)) + mo_one_e_integrals(occ(i,2),occ(i,2))
enddo
do i = elec_beta_num+1,elec_alpha_num
ref_bitmask_one_e_energy += mo_one_e_integrals(occ(i,1),occ(i,1))
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ref_bitmask_kinetic_energy ]
use bitmasks
implicit none
BEGIN_DOC
! Kinetic energy of the reference bitmask used in Slater rules
END_DOC
integer :: occ(N_int*bit_kind_size,2)
integer :: i
call bitstring_to_list(ref_bitmask(1,1), occ(1,1), i, N_int)
call bitstring_to_list(ref_bitmask(1,2), occ(1,2), i, N_int)
ref_bitmask_kinetic_energy = 0.d0
do i = 1, elec_beta_num
ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1)) + mo_kinetic_integrals(occ(i,2),occ(i,2))
enddo
do i = elec_beta_num+1,elec_alpha_num
ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1))
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ref_bitmask_n_e_energy ]
use bitmasks
implicit none
BEGIN_DOC
! Nucleus-electron energy of the reference bitmask used in Slater rules
END_DOC
integer :: occ(N_int*bit_kind_size,2)
integer :: i
call bitstring_to_list(ref_bitmask(1,1), occ(1,1), i, N_int)
call bitstring_to_list(ref_bitmask(1,2), occ(1,2), i, N_int)
ref_bitmask_n_e_energy = 0.d0
do i = 1, elec_beta_num
ref_bitmask_n_e_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) + mo_integrals_n_e(occ(i,2),occ(i,2))
enddo
do i = elec_beta_num+1,elec_alpha_num
ref_bitmask_n_e_energy += mo_integrals_n_e(occ(i,1),occ(i,1))
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ref_bitmask_two_e_energy ]
use bitmasks
implicit none
BEGIN_DOC
! Energy of the reference bitmask used in Slater rules
END_DOC
integer :: occ(N_int*bit_kind_size,2)
integer :: i,j
call bitstring_to_list(ref_bitmask(1,1), occ(1,1), i, N_int)
call bitstring_to_list(ref_bitmask(1,2), occ(1,2), i, N_int)
ref_bitmask_two_e_energy = 0.d0
do i = 1, elec_beta_num
do j = i+1, elec_alpha_num
ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(j,1),occ(i,1))
enddo
do j= 1, elec_alpha_num
ref_bitmask_two_e_energy += mo_two_e_integrals_jj(occ(j,1),occ(i,2))
enddo
do j = i+1, elec_beta_num
ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(j,2),occ(i,2))
enddo
enddo
do i = elec_beta_num+1,elec_alpha_num
do j = i+1, elec_alpha_num
ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(j,1),occ(i,1))
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ref_bitmask_energy_ab ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_bb ] &BEGIN_PROVIDER [ double precision, ref_bitmask_energy_bb ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_aa ] &BEGIN_PROVIDER [ double precision, ref_bitmask_energy_aa ]
@ -19,43 +131,6 @@
call bitstring_to_list(ref_bitmask(1,1), occ(1,1), i, N_int) call bitstring_to_list(ref_bitmask(1,1), occ(1,1), i, N_int)
call bitstring_to_list(ref_bitmask(1,2), occ(1,2), i, N_int) call bitstring_to_list(ref_bitmask(1,2), occ(1,2), i, N_int)
ref_bitmask_energy = 0.d0
ref_bitmask_one_e_energy = 0.d0
ref_bitmask_kinetic_energy = 0.d0
ref_bitmask_n_e_energy = 0.d0
ref_bitmask_two_e_energy = 0.d0
do i = 1, elec_beta_num
ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1)) + mo_one_e_integrals(occ(i,2),occ(i,2))
ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1)) + mo_kinetic_integrals(occ(i,2),occ(i,2))
ref_bitmask_n_e_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) + mo_integrals_n_e(occ(i,2),occ(i,2))
do j = i+1, elec_alpha_num
ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(j,1),occ(i,1))
ref_bitmask_energy += mo_two_e_integrals_jj_anti(occ(j,1),occ(i,1))
enddo
do j= 1, elec_alpha_num
ref_bitmask_two_e_energy += mo_two_e_integrals_jj(occ(j,1),occ(i,2))
ref_bitmask_energy += mo_two_e_integrals_jj(occ(j,1),occ(i,2))
enddo
do j = i+1, elec_beta_num
ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(j,2),occ(i,2))
ref_bitmask_energy += mo_two_e_integrals_jj_anti(occ(j,2),occ(i,2))
enddo
enddo
do i = elec_beta_num+1,elec_alpha_num
ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1))
ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1))
ref_bitmask_n_e_energy += mo_integrals_n_e(occ(i,1),occ(i,1))
do j = i+1, elec_alpha_num
ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(j,1),occ(i,1))
ref_bitmask_energy += mo_two_e_integrals_jj_anti(occ(j,1),occ(i,1))
enddo
enddo
ref_bitmask_one_e_energy = ref_bitmask_kinetic_energy + ref_bitmask_n_e_energy
ref_bitmask_energy_ab = 0.d0 ref_bitmask_energy_ab = 0.d0
do i = 1, elec_alpha_num do i = 1, elec_alpha_num
do j = 1, elec_beta_num do j = 1, elec_beta_num
@ -79,6 +154,17 @@
enddo enddo
ref_bitmask_energy_bb = ref_bitmask_energy_bb * 0.5d0 ref_bitmask_energy_bb = ref_bitmask_energy_bb * 0.5d0
END_PROVIDER
BEGIN_PROVIDER [ double precision, ref_bitmask_energy ]
use bitmasks
implicit none
BEGIN_DOC
! Energy of the reference bitmask used in Slater rules
END_DOC
ref_bitmask_energy = ref_bitmask_one_e_energy + ref_bitmask_two_e_energy
END_PROVIDER END_PROVIDER

4
src/trexio/import_trexio_integrals.irp.f
View File

@ -165,6 +165,7 @@ subroutine run(f)
write(iunit) tmp(:,:,:) write(iunit) tmp(:,:,:)
close(iunit) close(iunit)
call ezfio_set_ao_two_e_ints_io_ao_cholesky('Read') call ezfio_set_ao_two_e_ints_io_ao_cholesky('Read')
call ezfio_set_ao_two_e_ints_do_ao_cholesky(.True.)
deallocate(Vi, V, tmp) deallocate(Vi, V, tmp)
print *, 'Cholesky AO integrals read from TREXIO file' print *, 'Cholesky AO integrals read from TREXIO file'
@ -206,6 +207,7 @@ subroutine run(f)
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map) call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read') call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
call ezfio_set_ao_two_e_ints_do_ao_cholesky(.False.)
deallocate(buffer_i, buffer_values, Vi, V) deallocate(buffer_i, buffer_values, Vi, V)
print *, 'AO integrals read from TREXIO file' print *, 'AO integrals read from TREXIO file'
@ -274,6 +276,7 @@ subroutine run(f)
write(iunit) tmp(:,:,:) write(iunit) tmp(:,:,:)
close(iunit) close(iunit)
call ezfio_set_mo_two_e_ints_io_mo_cholesky('Read') call ezfio_set_mo_two_e_ints_io_mo_cholesky('Read')
call ezfio_set_ao_two_e_ints_do_ao_cholesky(.True.)
deallocate(Vi, V, tmp) deallocate(Vi, V, tmp)
print *, 'Cholesky MO integrals read from TREXIO file' print *, 'Cholesky MO integrals read from TREXIO file'
@ -314,6 +317,7 @@ subroutine run(f)
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map) call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('Read') call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('Read')
call ezfio_set_ao_two_e_ints_do_ao_cholesky(.False.)
deallocate(buffer_i, buffer_values, Vi, V) deallocate(buffer_i, buffer_values, Vi, V)
print *, 'MO integrals read from TREXIO file' print *, 'MO integrals read from TREXIO file'
endif endif