mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-02 11:25:26 +02:00
Merge branch 'master' of github.com:scemama/quantum_package
This commit is contained in:
commit
316695726b
1
TODO
1
TODO
|
|
@ -13,6 +13,7 @@
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|||
* dft_utils_one_body
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* dm_for_dft
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* integrals_erf
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* prendre des bouts du src/README.rst et en mettre partout
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||||
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|
|
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|||
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@ -45,3 +45,4 @@ slave
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tools
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utils
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zmq
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|
|
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13
src/ao_two_e_erf_integrals/EZFIO.cfg
Normal file
13
src/ao_two_e_erf_integrals/EZFIO.cfg
Normal file
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|
@ -0,0 +1,13 @@
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[disk_access_ao_integrals_erf]
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type: Disk_access
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doc: Read/Write |AO| integrals with the long range interaction from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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[mu_erf]
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type: double precision
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doc: cutting of the interaction in the range separated model
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interface: ezfio,provider,ocaml
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default: 0.5
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ezfio_name: mu_erf
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1
src/ao_two_e_erf_integrals/NEED
Normal file
1
src/ao_two_e_erf_integrals/NEED
Normal file
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@ -0,0 +1 @@
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ao_two_e_integrals
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@ -90,7 +90,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_erf_in_map ]
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if (write_ao_integrals_erf) then
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call ezfio_set_work_empty(.False.)
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call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map)
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call ezfio_set_ao_two_e_integrals_disk_access_ao_integrals_erf("Read")
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call ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf("Read")
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endif
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END_PROVIDER
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27
src/ao_two_e_erf_integrals/read_write_erf.irp.f
Normal file
27
src/ao_two_e_erf_integrals/read_write_erf.irp.f
Normal file
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@ -0,0 +1,27 @@
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BEGIN_PROVIDER [ logical, read_ao_integrals_erf ]
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&BEGIN_PROVIDER [ logical, write_ao_integrals_erf ]
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implicit none
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BEGIN_DOC
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! Flag to read or write the |AO| erf integrals
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END_DOC
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if (disk_access_ao_integrals_erf.EQ.'Read') then
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read_ao_integrals_erf = .True.
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write_ao_integrals_erf = .False.
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else if (disk_access_ao_integrals_erf.EQ.'Write') then
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read_ao_integrals_erf = .False.
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write_ao_integrals_erf = .True.
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else if (disk_access_ao_integrals_erf.EQ.'None') then
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read_ao_integrals_erf = .False.
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write_ao_integrals_erf = .False.
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else
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print *, 'disk_access_ao_integrals_erf has a wrong type'
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stop 1
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endif
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END_PROVIDER
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@ -4,7 +4,7 @@ subroutine save_erf_bi_elec_integrals_ao
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PROVIDE ao_bielec_integrals_erf_in_map
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call ezfio_set_work_empty(.False.)
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call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map)
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call ezfio_set_ao_two_e_integrals_disk_access_ao_integrals('Read')
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call ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf('Read')
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end
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subroutine save_erf_bielec_ints_ao_into_ints_ao
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|
@ -4,12 +4,6 @@ doc: Read/Write |AO| integrals from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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||||
|
||||
[disk_access_ao_integrals_erf]
|
||||
type: Disk_access
|
||||
doc: Read/Write |AO| integrals with the long range interaction from/to disk [ Write | Read | None ]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: None
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||||
|
||||
[ao_integrals_threshold]
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type: Threshold
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||||
doc: If | (pq|rs) | < `ao_integrals_threshold` then (pq|rs) is zero
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|
@ -24,10 +18,3 @@ interface: ezfio,provider,ocaml
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|||
default: False
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||||
ezfio_name: direct
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||||
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||||
[mu_erf]
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||||
type: double precision
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||||
doc: cutting of the interaction in the range separated model
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||||
interface: ezfio,provider,ocaml
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||||
default: 0.5
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ezfio_name: mu_erf
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|
|
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|
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@ -24,32 +24,4 @@
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||||
endif
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END_PROVIDER
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BEGIN_PROVIDER [ logical, read_ao_integrals_erf ]
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&BEGIN_PROVIDER [ logical, write_ao_integrals_erf ]
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implicit none
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|
||||
BEGIN_DOC
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||||
! Flag to read or write the |AO| erf integrals
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||||
END_DOC
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|
||||
if (disk_access_ao_integrals_erf.EQ.'Read') then
|
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read_ao_integrals_erf = .True.
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||||
write_ao_integrals_erf = .False.
|
||||
|
||||
else if (disk_access_ao_integrals_erf.EQ.'Write') then
|
||||
read_ao_integrals_erf = .False.
|
||||
write_ao_integrals_erf = .True.
|
||||
|
||||
else if (disk_access_ao_integrals_erf.EQ.'None') then
|
||||
read_ao_integrals_erf = .False.
|
||||
write_ao_integrals_erf = .False.
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||||
|
||||
else
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||||
print *, 'disk_access_ao_integrals_erf has a wrong type'
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stop 1
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|
||||
endif
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|
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END_PROVIDER
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|
|
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|
|
@ -1,7 +1,7 @@
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program save_one_body_dm
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implicit none
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||||
BEGIN_DOC
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||||
! programs that computes the one body density on the mo basis for alpha and beta electrons from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder data_energy_and_density.
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||||
! programs that computes the one body density on the mo basis for alpha and beta electrons from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder aux_quantities.
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!
|
||||
! Then, the global variable data_one_body_alpha_dm_mo and data_one_body_beta_dm_mo will automatically read the density in a further calculation.
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||||
!
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||||
|
|
@ -15,6 +15,6 @@ end
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|||
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||||
subroutine routine
|
||||
|
||||
call ezfio_set_data_energy_and_density_data_one_body_alpha_dm_mo(one_body_dm_mo_alpha)
|
||||
call ezfio_set_data_energy_and_density_data_one_body_beta_dm_mo(one_body_dm_mo_beta)
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||||
call ezfio_set_aux_quantities_data_one_body_alpha_dm_mo(one_body_dm_mo_alpha)
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||||
call ezfio_set_aux_quantities_data_one_body_beta_dm_mo(one_body_dm_mo_beta)
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||||
end
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||||
|
|
@ -304,7 +304,7 @@ subroutine H_S2_u_0_bielec_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istar
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|||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
call i_H_j_mono_spin_bielec( tmp_det, tmp_det2, $N_int, 1, hij)
|
||||
call i_Wee_j_mono( tmp_det, tmp_det2, $N_int, 1, hij)
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||||
|
||||
do l=1,N_st
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||||
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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||||
|
|
@ -384,7 +384,7 @@ subroutine H_S2_u_0_bielec_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istar
|
|||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
|
||||
call i_H_j_mono_spin_bielec( tmp_det, tmp_det2, $N_int, 2, hij)
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||||
call i_Wee_j_mono( tmp_det, tmp_det2, $N_int, 2, hij)
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
ASSERT (l_a <= N_det)
|
||||
do l=1,N_st
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||||
|
|
@ -430,9 +430,9 @@ subroutine H_S2_u_0_bielec_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istar
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|||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
double precision, external :: diag_H_mat_elem_bielec, diag_S_mat_elem
|
||||
double precision, external :: diag_wee_mat_elem, diag_S_mat_elem
|
||||
|
||||
hij = diag_H_mat_elem_bielec(tmp_det,$N_int)
|
||||
hij = diag_wee_mat_elem(tmp_det,$N_int)
|
||||
sij = diag_S_mat_elem(tmp_det,$N_int)
|
||||
do l=1,N_st
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,k_a)
|
||||
|
|
@ -1,3 +1,3 @@
|
|||
determinants
|
||||
dft_keywords
|
||||
data_energy_and_density
|
||||
aux_quantities
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
use bitmasks
|
||||
subroutine get_mono_excitation_from_fock_bielec(det_1,det_2,h,p,spin,phase,hij)
|
||||
subroutine mono_excitation_wee(det_1,det_2,h,p,spin,phase,hij)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer,intent(in) :: h,p,spin
|
||||
|
|
@ -23,7 +23,7 @@ subroutine get_mono_excitation_from_fock_bielec(det_1,det_2,h,p,spin,phase,hij)
|
|||
enddo
|
||||
call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int)
|
||||
call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int)
|
||||
hij = fock_operator_bielec_closed_shell_ref_bitmask(h,p)
|
||||
hij = fock_wee_closed_shell(h,p)
|
||||
! holes :: direct terms
|
||||
do i0 = 1, n_occ_ab_hole(1)
|
||||
i = occ_hole(i0,1)
|
||||
|
|
@ -60,7 +60,7 @@ subroutine get_mono_excitation_from_fock_bielec(det_1,det_2,h,p,spin,phase,hij)
|
|||
end
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, fock_operator_bielec_closed_shell_ref_bitmask, (mo_tot_num, mo_tot_num) ]
|
||||
BEGIN_PROVIDER [double precision, fock_wee_closed_shell, (mo_tot_num, mo_tot_num) ]
|
||||
implicit none
|
||||
integer :: i0,j0,i,j,k0,k
|
||||
integer :: n_occ_ab(2)
|
||||
|
|
@ -92,8 +92,8 @@ BEGIN_PROVIDER [double precision, fock_operator_bielec_closed_shell_ref_bitmask,
|
|||
k = occ(k0,1)
|
||||
accu += 2.d0 * array_coulomb(k) - array_exchange(k)
|
||||
enddo
|
||||
fock_operator_bielec_closed_shell_ref_bitmask(i,j) = accu
|
||||
fock_operator_bielec_closed_shell_ref_bitmask(j,i) = accu
|
||||
fock_wee_closed_shell(i,j) = accu
|
||||
fock_wee_closed_shell(j,i) = accu
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
|
@ -109,8 +109,8 @@ BEGIN_PROVIDER [double precision, fock_operator_bielec_closed_shell_ref_bitmask,
|
|||
k = occ(k0,1)
|
||||
accu += 2.d0 * array_coulomb(k) - array_exchange(k)
|
||||
enddo
|
||||
fock_operator_bielec_closed_shell_ref_bitmask(i,j) = accu
|
||||
fock_operator_bielec_closed_shell_ref_bitmask(j,i) = accu
|
||||
fock_wee_closed_shell(i,j) = accu
|
||||
fock_wee_closed_shell(j,i) = accu
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
|
@ -126,8 +126,8 @@ BEGIN_PROVIDER [double precision, fock_operator_bielec_closed_shell_ref_bitmask,
|
|||
k = occ(k0,1)
|
||||
accu += 2.d0 * array_coulomb(k) - array_exchange(k)
|
||||
enddo
|
||||
fock_operator_bielec_closed_shell_ref_bitmask(i,j) = accu
|
||||
fock_operator_bielec_closed_shell_ref_bitmask(j,i) = accu
|
||||
fock_wee_closed_shell(i,j) = accu
|
||||
fock_wee_closed_shell(j,i) = accu
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
|
||||
subroutine i_H_j_mono_spin_bielec(key_i,key_j,Nint,spin,hij)
|
||||
subroutine i_Wee_j_mono(key_i,key_j,Nint,spin,hij)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
|
@ -15,11 +15,11 @@ subroutine i_H_j_mono_spin_bielec(key_i,key_j,Nint,spin,hij)
|
|||
PROVIDE big_array_exchange_integrals mo_bielec_integrals_in_map
|
||||
|
||||
call get_mono_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint)
|
||||
call get_mono_excitation_from_fock_bielec(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij)
|
||||
call mono_excitation_wee(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij)
|
||||
end
|
||||
|
||||
|
||||
double precision function diag_H_mat_elem_bielec(det_in,Nint)
|
||||
double precision function diag_wee_mat_elem(det_in,Nint)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes <i|H|i>
|
||||
|
|
@ -52,7 +52,7 @@ double precision function diag_H_mat_elem_bielec(det_in,Nint)
|
|||
nexc(2) = nexc(2) + popcnt(hole(i,2))
|
||||
enddo
|
||||
|
||||
diag_H_mat_elem_bielec = bi_elec_ref_bitmask_energy
|
||||
diag_wee_mat_elem = bi_elec_ref_bitmask_energy
|
||||
if (nexc(1)+nexc(2) == 0) then
|
||||
return
|
||||
endif
|
||||
|
|
@ -74,9 +74,9 @@ double precision function diag_H_mat_elem_bielec(det_in,Nint)
|
|||
nb = elec_num_tab(iand(ispin,1)+1)
|
||||
do i=1,nexc(ispin)
|
||||
!DIR$ FORCEINLINE
|
||||
call ac_operator_bielec( occ_particle(i,ispin), ispin, det_tmp, diag_H_mat_elem_bielec, Nint,na,nb)
|
||||
call ac_operator_bielec( occ_particle(i,ispin), ispin, det_tmp, diag_wee_mat_elem, Nint,na,nb)
|
||||
!DIR$ FORCEINLINE
|
||||
call a_operator_bielec ( occ_hole (i,ispin), ispin, det_tmp, diag_H_mat_elem_bielec, Nint,na,nb)
|
||||
call a_operator_bielec ( occ_hole (i,ispin), ispin, det_tmp, diag_wee_mat_elem, Nint,na,nb)
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
|
@ -352,10 +352,10 @@ subroutine i_H_j_bielec(key_i,key_j,Nint,hij)
|
|||
p = exc(1,2,2)
|
||||
spin = 2
|
||||
endif
|
||||
call get_mono_excitation_from_fock_bielec(key_i,key_j,p,m,spin,phase,hij)
|
||||
call mono_excitation_wee(key_i,key_j,p,m,spin,phase,hij)
|
||||
case (0)
|
||||
double precision :: diag_H_mat_elem_bielec
|
||||
hij = diag_H_mat_elem_bielec(key_i,Nint)
|
||||
double precision :: diag_wee_mat_elem
|
||||
hij = diag_wee_mat_elem(key_i,Nint)
|
||||
end select
|
||||
end
|
||||
|
||||
|
|
@ -1,6 +1,8 @@
|
|||
density_for_dft
|
||||
dft_utils_on_grid
|
||||
dft_utils_in_r
|
||||
mo_one_e_integrals
|
||||
mo_two_e_integrals
|
||||
ao_one_e_integrals
|
||||
ao_two_e_integrals
|
||||
mo_two_e_erf_integrals
|
||||
ao_two_e_erf_integrals
|
||||
38
src/dft_utils_one_e/e_xc_general.irp.f
Normal file
38
src/dft_utils_one_e/e_xc_general.irp.f
Normal file
|
|
@ -0,0 +1,38 @@
|
|||
|
||||
BEGIN_PROVIDER [double precision, energy_x, (N_states)]
|
||||
&BEGIN_PROVIDER [double precision, energy_c, (N_states)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! correlation and exchange energies general providers.
|
||||
END_DOC
|
||||
if(trim(exchange_functional)=="short_range_LDA")then
|
||||
energy_x = energy_sr_x_LDA
|
||||
energy_x = energy_sr_x_LDA
|
||||
else if(exchange_functional.EQ."short_range_PBE")then
|
||||
energy_x = energy_sr_x_PBE
|
||||
energy_x = energy_sr_x_PBE
|
||||
else if(exchange_functional.EQ."None")then
|
||||
energy_x = 0.d0
|
||||
energy_x = 0.d0
|
||||
else
|
||||
print*, 'Exchange functional required does not exist ...'
|
||||
print*,'exchange_functional',exchange_functional
|
||||
stop
|
||||
endif
|
||||
|
||||
if(trim(correlation_functional)=="short_range_LDA")then
|
||||
energy_c = energy_sr_c_LDA
|
||||
energy_c = energy_sr_c_LDA
|
||||
else if(correlation_functional.EQ."short_range_PBE")then
|
||||
energy_c = energy_sr_c_PBE
|
||||
energy_c = energy_sr_c_PBE
|
||||
else if(correlation_functional.EQ."None")then
|
||||
energy_c = 0.d0
|
||||
energy_c = 0.d0
|
||||
else
|
||||
print*, 'Correlation functional required does not ecist ...'
|
||||
print*,'correlation_functional',correlation_functional
|
||||
stop
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
|
@ -1,19 +1,42 @@
|
|||
subroutine ec_pbe_sr(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo)
|
||||
!************************************************************************
|
||||
! Short-range PBE correlation energy functional for erf interaction
|
||||
BEGIN_DOC
|
||||
! Short-range PBE correlation energy functional for erf interaction
|
||||
!
|
||||
! input : ==========
|
||||
!
|
||||
! mu = range separated parameter
|
||||
!
|
||||
!************************************************************************
|
||||
! rhoc, rhoo = total density and spin density
|
||||
!
|
||||
! sigmacc = square of the gradient of the total density
|
||||
!
|
||||
! sigmaco = square of the gradient of the spin density
|
||||
!
|
||||
! sigmaoo = scalar product between the gradient of the total density and the one of the spin density
|
||||
!
|
||||
! output: ==========
|
||||
!
|
||||
! ec = correlation energy
|
||||
!
|
||||
! all variables v** are energy derivatives with respect to components of the density
|
||||
!
|
||||
! vrhoc = derivative with respect to the total density
|
||||
!
|
||||
! vrhoo = derivative with respect to spin density
|
||||
!
|
||||
! vsigmacc = derivative with respect to the square of the gradient of the total density
|
||||
!
|
||||
! vsigmaco = derivative with respect to scalar product between the gradients of total and spin densities
|
||||
!
|
||||
! vsigmaoo = derivative with respect to the square of the gradient of the psin density
|
||||
END_DOC
|
||||
include 'constants.include.F'
|
||||
implicit none
|
||||
! input
|
||||
double precision, intent(in) :: rhoc,rhoo,mu
|
||||
double precision, intent(in) :: sigmacc,sigmaco,sigmaoo
|
||||
! output
|
||||
double precision, intent(out) :: ec
|
||||
double precision, intent(out) :: vrhoc,vrhoo
|
||||
double precision, intent(out) :: vsigmacc,vsigmaco,vsigmaoo
|
||||
! local
|
||||
double precision tol
|
||||
parameter(tol=1d-12)
|
||||
|
||||
|
|
@ -82,8 +105,6 @@ include 'constants.include.F'
|
|||
double precision :: vc_a_lda,vc_b_lda
|
||||
call ec_lda(rhoa,rhob,ecclda,vc_a_lda,vc_b_lda)
|
||||
eclda = ecclda
|
||||
!decldadrho = 0.5d0 * (vc_a_lda+vc_b_lda)
|
||||
!decldadrho = 0.5d0 * (vc_a_lda-vc_b_lda)
|
||||
|
||||
if ((ecerflda/eclda).le.0d0) then
|
||||
beta=0d0
|
||||
|
|
@ -108,7 +129,6 @@ include 'constants.include.F'
|
|||
|
||||
ec = ecerfpbe
|
||||
|
||||
! if(ldebug) write(*,*)"ecerfpbe=",ecerfpbe
|
||||
|
||||
! Derive
|
||||
|
||||
|
|
@ -168,12 +188,13 @@ end
|
|||
|
||||
subroutine ex_pbe_sr(mu,rho_a,rho_b,grd_rho_a_2,grd_rho_b_2,grd_rho_a_b,ex,vx_rho_a,vx_rho_b,vx_grd_rho_a_2,vx_grd_rho_b_2,vx_grd_rho_a_b)
|
||||
BEGIN_DOC
|
||||
!mu = range separation parameter
|
||||
!rho_a = density alpha
|
||||
!rho_b = density beta
|
||||
!grd_rho_a_2 = (gradient rho_a)^2
|
||||
!grd_rho_b_2 = (gradient rho_b)^2
|
||||
!grd_rho_a_b = (gradient rho_a).(gradient rho_b)
|
||||
!ex = exchange energy density at point r
|
||||
!ex = exchange energy density at the density and corresponding gradients of the density
|
||||
!vx_rho_a = d ex / d rho_a
|
||||
!vx_rho_b = d ex / d rho_b
|
||||
!vx_grd_rho_a_2 = d ex / d grd_rho_a_2
|
||||
|
|
@ -374,11 +395,26 @@ END_DOC
|
|||
|
||||
|
||||
subroutine ec_pbe_only(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec)
|
||||
!************************************************************************
|
||||
! Short-range PBE correlation energy functional for erf interaction
|
||||
BEGIN_DOC
|
||||
! Short-range PBE correlation energy functional for erf interaction
|
||||
!
|
||||
! input : ==========
|
||||
!
|
||||
! mu = range separated parameter
|
||||
!
|
||||
!************************************************************************
|
||||
! rhoc, rhoo = total density and spin density
|
||||
!
|
||||
! sigmacc = square of the gradient of the total density
|
||||
!
|
||||
! sigmaco = square of the gradient of the spin density
|
||||
!
|
||||
! sigmaoo = scalar product between the gradient of the total density and the one of the spin density
|
||||
!
|
||||
! output: ==========
|
||||
!
|
||||
! ec = correlation energy
|
||||
!
|
||||
END_DOC
|
||||
include 'constants.include.F'
|
||||
implicit none
|
||||
! input
|
||||
|
|
@ -88,46 +88,6 @@ END_PROVIDER
|
|||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, energy_x, (N_states)]
|
||||
&BEGIN_PROVIDER [double precision, energy_c, (N_states)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! correlation and exchange energies general providers.
|
||||
END_DOC
|
||||
if(trim(exchange_functional)=="short_range_LDA")then
|
||||
energy_x = energy_sr_x_LDA
|
||||
energy_x = energy_sr_x_LDA
|
||||
else if(exchange_functional.EQ."short_range_PBE")then
|
||||
energy_x = energy_sr_x_PBE
|
||||
energy_x = energy_sr_x_PBE
|
||||
else if(exchange_functional.EQ."None")then
|
||||
energy_x = 0.d0
|
||||
energy_x = 0.d0
|
||||
else
|
||||
print*, 'Exchange functional required does not exist ...'
|
||||
print*,'exchange_functional',exchange_functional
|
||||
stop
|
||||
endif
|
||||
|
||||
if(trim(correlation_functional)=="short_range_LDA")then
|
||||
energy_c = energy_sr_c_LDA
|
||||
energy_c = energy_sr_c_LDA
|
||||
else if(correlation_functional.EQ."short_range_PBE")then
|
||||
energy_c = energy_sr_c_PBE
|
||||
energy_c = energy_sr_c_PBE
|
||||
else if(correlation_functional.EQ."None")then
|
||||
energy_c = 0.d0
|
||||
energy_c = 0.d0
|
||||
else
|
||||
print*, 'Correlation functional required does not ecist ...'
|
||||
print*,'correlation_functional',correlation_functional
|
||||
stop
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, Trace_v_xc, (N_states)]
|
||||
&BEGIN_PROVIDER [double precision, Trace_v_H, (N_states)]
|
||||
&BEGIN_PROVIDER [double precision, Trace_v_Hxc, (N_states)]
|
||||
|
|
@ -1,3 +1,3 @@
|
|||
dft_utils_one_body
|
||||
dft_utils_one_e
|
||||
determinants
|
||||
davidson_undressed
|
||||
|
|
|
|||
|
|
@ -61,19 +61,19 @@ END_PROVIDER
|
|||
|
||||
do j= 1, elec_alpha_num
|
||||
do i = j+1, elec_alpha_num
|
||||
bi_elec_ref_bitmask_energy_erf += mo_bielec_integral_erf_jj_anti(occ(i,1),occ(j,1))
|
||||
ref_bitmask_energy_erf += mo_bielec_integral_erf_jj_anti(occ(i,1),occ(j,1))
|
||||
bi_elec_ref_bitmask_energy_erf += mo_two_e_int_erf_jj_anti(occ(i,1),occ(j,1))
|
||||
ref_bitmask_energy_erf += mo_two_e_int_erf_jj_anti(occ(i,1),occ(j,1))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do j= 1, elec_beta_num
|
||||
do i = j+1, elec_beta_num
|
||||
bi_elec_ref_bitmask_energy_erf += mo_bielec_integral_erf_jj_anti(occ(i,2),occ(j,2))
|
||||
ref_bitmask_energy_erf += mo_bielec_integral_erf_jj_anti(occ(i,2),occ(j,2))
|
||||
bi_elec_ref_bitmask_energy_erf += mo_two_e_int_erf_jj_anti(occ(i,2),occ(j,2))
|
||||
ref_bitmask_energy_erf += mo_two_e_int_erf_jj_anti(occ(i,2),occ(j,2))
|
||||
enddo
|
||||
do i= 1, elec_alpha_num
|
||||
bi_elec_ref_bitmask_energy_erf += mo_bielec_integral_erf_jj(occ(i,1),occ(j,2))
|
||||
ref_bitmask_energy_erf += mo_bielec_integral_erf_jj(occ(i,1),occ(j,2))
|
||||
bi_elec_ref_bitmask_energy_erf += mo_two_e_int_erf_jj(occ(i,1),occ(j,2))
|
||||
ref_bitmask_energy_erf += mo_two_e_int_erf_jj(occ(i,1),occ(j,2))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
|
|
|||
|
|
@ -20,7 +20,7 @@ subroutine i_H_j_erf(key_i,key_j,Nint,hij)
|
|||
integer :: occ(Nint*bit_kind_size,2)
|
||||
double precision :: diag_H_mat_elem_erf, phase,phase_2
|
||||
integer :: n_occ_ab(2)
|
||||
PROVIDE mo_bielec_integrals_erf_in_map mo_integrals_erf_map big_array_exchange_integrals_erf
|
||||
PROVIDE mo_bielec_integrals_erf_in_map mo_integrals_erf_map int_erf_3_index_exc
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
|
|
@ -39,9 +39,9 @@ subroutine i_H_j_erf(key_i,key_j,Nint,hij)
|
|||
if (exc(0,1,1) == 1) then
|
||||
! Mono alpha, mono beta
|
||||
if(exc(1,1,1) == exc(1,2,2) )then
|
||||
hij = phase * big_array_exchange_integrals_erf(exc(1,1,1),exc(1,1,2),exc(1,2,1))
|
||||
hij = phase * int_erf_3_index_exc(exc(1,1,1),exc(1,1,2),exc(1,2,1))
|
||||
else if (exc(1,2,1) ==exc(1,1,2))then
|
||||
hij = phase * big_array_exchange_integrals_erf(exc(1,2,1),exc(1,1,1),exc(1,2,2))
|
||||
hij = phase * int_erf_3_index_exc(exc(1,2,1),exc(1,1,1),exc(1,2,2))
|
||||
else
|
||||
hij = phase*get_mo_bielec_integral_erf( &
|
||||
exc(1,1,1), &
|
||||
|
|
@ -84,10 +84,10 @@ subroutine i_H_j_erf(key_i,key_j,Nint,hij)
|
|||
p = exc(1,2,1)
|
||||
spin = 1
|
||||
do i = 1, n_occ_ab(1)
|
||||
hij += -big_array_exchange_integrals_erf(occ(i,1),m,p) + big_array_coulomb_integrals_erf(occ(i,1),m,p)
|
||||
hij += -int_erf_3_index_exc(occ(i,1),m,p) + int_erf_3_index(occ(i,1),m,p)
|
||||
enddo
|
||||
do i = 1, n_occ_ab(2)
|
||||
hij += big_array_coulomb_integrals_erf(occ(i,2),m,p)
|
||||
hij += int_erf_3_index(occ(i,2),m,p)
|
||||
enddo
|
||||
else
|
||||
! Mono beta
|
||||
|
|
@ -95,10 +95,10 @@ subroutine i_H_j_erf(key_i,key_j,Nint,hij)
|
|||
p = exc(1,2,2)
|
||||
spin = 2
|
||||
do i = 1, n_occ_ab(2)
|
||||
hij += -big_array_exchange_integrals_erf(occ(i,2),m,p) + big_array_coulomb_integrals_erf(occ(i,2),m,p)
|
||||
hij += -int_erf_3_index_exc(occ(i,2),m,p) + int_erf_3_index(occ(i,2),m,p)
|
||||
enddo
|
||||
do i = 1, n_occ_ab(1)
|
||||
hij += big_array_coulomb_integrals_erf(occ(i,1),m,p)
|
||||
hij += int_erf_3_index(occ(i,1),m,p)
|
||||
enddo
|
||||
endif
|
||||
hij = hij * phase
|
||||
|
|
@ -124,21 +124,21 @@ double precision function diag_H_mat_elem_erf(key_i,Nint)
|
|||
! alpha - alpha
|
||||
do i = 1, n_occ_ab(1)
|
||||
do j = i+1, n_occ_ab(1)
|
||||
diag_H_mat_elem_erf += mo_bielec_integral_erf_jj_anti(occ(i,1),occ(j,1))
|
||||
diag_H_mat_elem_erf += mo_two_e_int_erf_jj_anti(occ(i,1),occ(j,1))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! beta - beta
|
||||
do i = 1, n_occ_ab(2)
|
||||
do j = i+1, n_occ_ab(2)
|
||||
diag_H_mat_elem_erf += mo_bielec_integral_erf_jj_anti(occ(i,2),occ(j,2))
|
||||
diag_H_mat_elem_erf += mo_two_e_int_erf_jj_anti(occ(i,2),occ(j,2))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! alpha - beta
|
||||
do i = 1, n_occ_ab(1)
|
||||
do j = 1, n_occ_ab(2)
|
||||
diag_H_mat_elem_erf += mo_bielec_integral_erf_jj(occ(i,1),occ(j,2))
|
||||
diag_H_mat_elem_erf += mo_two_e_int_erf_jj(occ(i,1),occ(j,2))
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
|
@ -155,7 +155,7 @@ subroutine i_H_j_mono_spin_erf(key_i,key_j,Nint,spin,hij)
|
|||
integer :: exc(0:2,2)
|
||||
double precision :: phase
|
||||
|
||||
PROVIDE big_array_exchange_integrals_erf mo_bielec_integrals_erf_in_map
|
||||
PROVIDE int_erf_3_index_exc mo_bielec_integrals_erf_in_map
|
||||
|
||||
call i_H_j_erf(key_i,key_j,Nint,hij)
|
||||
end
|
||||
|
|
@ -176,7 +176,7 @@ subroutine i_H_j_double_spin_erf(key_i,key_j,Nint,hij)
|
|||
double precision :: phase
|
||||
double precision, external :: get_mo_bielec_integral_erf
|
||||
|
||||
PROVIDE big_array_exchange_integrals_erf mo_bielec_integrals_erf_in_map
|
||||
PROVIDE int_erf_3_index_exc mo_bielec_integrals_erf_in_map
|
||||
|
||||
call get_double_excitation_spin(key_i,key_j,exc,phase,Nint)
|
||||
hij = phase*(get_mo_bielec_integral_erf( &
|
||||
|
|
@ -205,15 +205,15 @@ subroutine i_H_j_double_alpha_beta_erf(key_i,key_j,Nint,hij)
|
|||
double precision :: phase, phase2
|
||||
double precision, external :: get_mo_bielec_integral_erf
|
||||
|
||||
PROVIDE big_array_exchange_integrals_erf mo_bielec_integrals_erf_in_map
|
||||
PROVIDE int_erf_3_index_exc mo_bielec_integrals_erf_in_map
|
||||
|
||||
call get_mono_excitation_spin(key_i(1,1),key_j(1,1),exc(0,1,1),phase,Nint)
|
||||
call get_mono_excitation_spin(key_i(1,2),key_j(1,2),exc(0,1,2),phase2,Nint)
|
||||
phase = phase*phase2
|
||||
if (exc(1,1,1) == exc(1,2,2)) then
|
||||
hij = phase * big_array_exchange_integrals_erf(exc(1,1,1),exc(1,1,2),exc(1,2,1))
|
||||
hij = phase * int_erf_3_index_exc(exc(1,1,1),exc(1,1,2),exc(1,2,1))
|
||||
else if (exc(1,2,1) == exc(1,1,2)) then
|
||||
hij = phase * big_array_exchange_integrals_erf(exc(1,2,1),exc(1,1,1),exc(1,2,2))
|
||||
hij = phase * int_erf_3_index_exc(exc(1,2,1),exc(1,1,1),exc(1,2,2))
|
||||
else
|
||||
hij = phase*get_mo_bielec_integral_erf( &
|
||||
exc(1,1,1), &
|
||||
|
|
|
|||
|
|
@ -26,8 +26,8 @@ end
|
|||
subroutine routines_compute_energy
|
||||
implicit none
|
||||
call print_variational_energy_dft
|
||||
call ezfio_set_data_energy_and_density_data_one_body_alpha_dm_mo(one_body_dm_mo_alpha)
|
||||
call ezfio_set_data_energy_and_density_data_one_body_beta_dm_mo(one_body_dm_mo_beta)
|
||||
call ezfio_set_aux_quantities_data_one_body_alpha_dm_mo(one_body_dm_mo_alpha)
|
||||
call ezfio_set_aux_quantities_data_one_body_beta_dm_mo(one_body_dm_mo_beta)
|
||||
|
||||
end
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,8 @@
|
|||
ao_basis
|
||||
ao_one_e_integrals
|
||||
ao_two_e_erf_integrals
|
||||
ao_two_e_integrals
|
||||
aux_quantities
|
||||
becke_numerical_grid
|
||||
bitmask
|
||||
cis
|
||||
|
|
@ -8,8 +10,12 @@ cisd
|
|||
davidson
|
||||
davidson_dressed
|
||||
davidson_undressed
|
||||
density_for_dft
|
||||
determinants
|
||||
dft_utils_one_body
|
||||
dft_keywords
|
||||
dft_utils_in_r
|
||||
dft_utils_one_e
|
||||
dft_utils_two_body
|
||||
dressing
|
||||
electrons
|
||||
ezfio_files
|
||||
|
|
@ -17,9 +23,13 @@ fci
|
|||
generators_cas
|
||||
generators_full
|
||||
hartree_fock
|
||||
iterations
|
||||
kohn_sham
|
||||
kohn_sham_rs
|
||||
mo_basis
|
||||
mo_guess
|
||||
mo_one_e_integrals
|
||||
mo_two_e_erf_integrals
|
||||
mo_two_e_integrals
|
||||
mpi
|
||||
mrpt_utils
|
||||
|
|
@ -28,9 +38,12 @@ perturbation
|
|||
pseudo
|
||||
psiref_cas
|
||||
psiref_utils
|
||||
scf_utils
|
||||
selectors_cassd
|
||||
selectors_full
|
||||
selectors_utils
|
||||
single_ref_method
|
||||
slave
|
||||
tools
|
||||
utils
|
||||
zmq
|
||||
|
|
|
|||
33
src/hartree_fock/README.rst
Normal file
33
src/hartree_fock/README.rst
Normal file
|
|
@ -0,0 +1,33 @@
|
|||
============
|
||||
Hartree-Fock
|
||||
============
|
||||
|
||||
|
||||
The Hartree-Fock module performs *Restricted* Hartree-Fock calculations (the
|
||||
spatial part of the |MOs| is common for alpha and beta spinorbitals).
|
||||
|
||||
The Hartree-Fock program does the following:
|
||||
|
||||
#. Compute/Read all the one- and two-electron integrals, and store them in memory
|
||||
#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it
|
||||
will read them as initial guess. Otherwise, it will create a guess.
|
||||
#. Perform the |SCF| iterations
|
||||
|
||||
At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
|
||||
crashes for any unexpected reason, the calculation can be restarted by running again
|
||||
the |SCF| with the same |EZFIO| database.
|
||||
|
||||
The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method.
|
||||
If the |SCF| does not converge, try again with a higher value of :option:`level_shift`.
|
||||
|
||||
To start a calculation from scratch, the simplest way is to remove the
|
||||
``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again.
|
||||
|
||||
|
||||
|
||||
|
||||
.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
|
||||
.. _level-shifting: https://doi.org/10.1002/qua.560070407
|
||||
|
||||
|
||||
|
||||
|
|
@ -1,2 +1,2 @@
|
|||
dft_utils_one_body
|
||||
dft_utils_one_e
|
||||
scf_utils
|
||||
|
|
|
|||
33
src/kohn_sham/README.rst
Normal file
33
src/kohn_sham/README.rst
Normal file
|
|
@ -0,0 +1,33 @@
|
|||
============
|
||||
Hartree-Fock
|
||||
============
|
||||
|
||||
|
||||
The Hartree-Fock module performs *Restricted* Hartree-Fock calculations (the
|
||||
spatial part of the |MOs| is common for alpha and beta spinorbitals).
|
||||
|
||||
The Hartree-Fock program does the following:
|
||||
|
||||
#. Compute/Read all the one- and two-electron integrals, and store them in memory
|
||||
#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it
|
||||
will read them as initial guess. Otherwise, it will create a guess.
|
||||
#. Perform the |SCF| iterations
|
||||
|
||||
At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
|
||||
crashes for any unexpected reason, the calculation can be restarted by running again
|
||||
the |SCF| with the same |EZFIO| database.
|
||||
|
||||
The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method.
|
||||
If the |SCF| does not converge, try again with a higher value of :option:`level_shift`.
|
||||
|
||||
To start a calculation from scratch, the simplest way is to remove the
|
||||
``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again.
|
||||
|
||||
|
||||
|
||||
|
||||
.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
|
||||
.. _level-shifting: https://doi.org/10.1002/qua.560070407
|
||||
|
||||
|
||||
|
||||
|
|
@ -1,2 +0,0 @@
|
|||
dft_utils_one_body
|
||||
scf_utils
|
||||
2
src/kohn_sham_rs/NEED
Normal file
2
src/kohn_sham_rs/NEED
Normal file
|
|
@ -0,0 +1,2 @@
|
|||
dft_utils_one_e
|
||||
scf_utils
|
||||
33
src/kohn_sham_rs/README.rst
Normal file
33
src/kohn_sham_rs/README.rst
Normal file
|
|
@ -0,0 +1,33 @@
|
|||
============
|
||||
Hartree-Fock
|
||||
============
|
||||
|
||||
|
||||
The Hartree-Fock module performs *Restricted* Hartree-Fock calculations (the
|
||||
spatial part of the |MOs| is common for alpha and beta spinorbitals).
|
||||
|
||||
The Hartree-Fock program does the following:
|
||||
|
||||
#. Compute/Read all the one- and two-electron integrals, and store them in memory
|
||||
#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it
|
||||
will read them as initial guess. Otherwise, it will create a guess.
|
||||
#. Perform the |SCF| iterations
|
||||
|
||||
At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
|
||||
crashes for any unexpected reason, the calculation can be restarted by running again
|
||||
the |SCF| with the same |EZFIO| database.
|
||||
|
||||
The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method.
|
||||
If the |SCF| does not converge, try again with a higher value of :option:`level_shift`.
|
||||
|
||||
To start a calculation from scratch, the simplest way is to remove the
|
||||
``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again.
|
||||
|
||||
|
||||
|
||||
|
||||
.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
|
||||
.. _level-shifting: https://doi.org/10.1002/qua.560070407
|
||||
|
||||
|
||||
|
||||
6
src/mo_two_e_erf_integrals/EZFIO.cfg
Normal file
6
src/mo_two_e_erf_integrals/EZFIO.cfg
Normal file
|
|
@ -0,0 +1,6 @@
|
|||
[disk_access_mo_integrals_erf]
|
||||
type: Disk_access
|
||||
doc: Read/Write MO integrals with the long range interaction from/to disk [ Write | Read | None ]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: None
|
||||
|
||||
3
src/mo_two_e_erf_integrals/NEED
Normal file
3
src/mo_two_e_erf_integrals/NEED
Normal file
|
|
@ -0,0 +1,3 @@
|
|||
ao_two_e_erf_integrals
|
||||
mo_two_e_integrals
|
||||
mo_basis
|
||||
20
src/mo_two_e_erf_integrals/README.rst
Normal file
20
src/mo_two_e_erf_integrals/README.rst
Normal file
|
|
@ -0,0 +1,20 @@
|
|||
======================
|
||||
mo_two_e_erf_integrals
|
||||
======================
|
||||
|
||||
Here, all two-electron integrals (:math:`erf({\mu}_{erf} * r_{12})/r_{12}`) are computed.
|
||||
As they have 4 indices and many are zero, they are stored in a map, as defined
|
||||
in :file:`Utils/map_module.f90`.
|
||||
|
||||
The range separation parameter :math:`{\mu}_{erf}` is the variable :option:`ao_two_e_erf_integrals mu_erf`.
|
||||
|
||||
To fetch an |MO| integral, use
|
||||
`get_mo_bielec_integral_erf(i,j,k,l,mo_integrals_map_erf)`
|
||||
|
||||
The conventions are:
|
||||
|
||||
* For |MO| integrals : <ij|kl> = <12|12>
|
||||
|
||||
Be aware that it might not be the same conventions for |MO| and |AO| integrals.
|
||||
|
||||
|
||||
38
src/mo_two_e_erf_integrals/core_quantities_erf.irp.f
Normal file
38
src/mo_two_e_erf_integrals/core_quantities_erf.irp.f
Normal file
|
|
@ -0,0 +1,38 @@
|
|||
BEGIN_PROVIDER [double precision, core_energy_erf]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! energy from the core : contains all core-core contributionswith the erf interaction
|
||||
END_DOC
|
||||
integer :: i,j,k,l
|
||||
core_energy_erf = 0.d0
|
||||
do i = 1, n_core_orb
|
||||
j = list_core(i)
|
||||
core_energy_erf += 2.d0 * mo_mono_elec_integral(j,j) + mo_two_e_int_erf_jj(j,j)
|
||||
do k = i+1, n_core_orb
|
||||
l = list_core(k)
|
||||
core_energy_erf += 2.d0 * (2.d0 * mo_two_e_int_erf_jj(j,l) - mo_two_e_int_erf_jj_exchange(j,l))
|
||||
enddo
|
||||
enddo
|
||||
core_energy_erf += nuclear_repulsion
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, core_fock_operator_erf, (mo_tot_num,mo_tot_num)]
|
||||
implicit none
|
||||
integer :: i,j,k,l,m,n
|
||||
double precision :: get_mo_bielec_integral_erf
|
||||
BEGIN_DOC
|
||||
! this is the contribution to the Fock operator from the core electrons with the erf interaction
|
||||
END_DOC
|
||||
core_fock_operator_erf = 0.d0
|
||||
do i = 1, n_act_orb
|
||||
j = list_act(i)
|
||||
do k = 1, n_act_orb
|
||||
l = list_act(k)
|
||||
do m = 1, n_core_orb
|
||||
n = list_core(m)
|
||||
core_fock_operator_erf(j,l) += 2.d0 * get_mo_bielec_integral_erf(j,n,l,n,mo_integrals_erf_map) - get_mo_bielec_integral_erf(j,n,n,l,mo_integrals_erf_map)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
28
src/mo_two_e_erf_integrals/ints_erf_3_index.irp.f
Normal file
28
src/mo_two_e_erf_integrals/ints_erf_3_index.irp.f
Normal file
|
|
@ -0,0 +1,28 @@
|
|||
BEGIN_PROVIDER [double precision, int_erf_3_index, (mo_tot_num,mo_tot_num, mo_tot_num)]
|
||||
&BEGIN_PROVIDER [double precision, int_erf_3_index_exc,(mo_tot_num,mo_tot_num, mo_tot_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! int_erf_3_index(i,j) = <ij|ij> = (ii|jj) with the erf interaction
|
||||
!
|
||||
! int_erf_3_index_exc(i,j) = <ij|ji> = (ij|ij) with the erf interaction
|
||||
END_DOC
|
||||
integer :: i,j,k,l
|
||||
double precision :: get_mo_bielec_integral_erf
|
||||
double precision :: integral
|
||||
|
||||
do k = 1, mo_tot_num
|
||||
do i = 1, mo_tot_num
|
||||
do j = 1, mo_tot_num
|
||||
l = j
|
||||
integral = get_mo_bielec_integral_erf(i,j,k,l,mo_integrals_erf_map)
|
||||
int_erf_3_index(j,i,k) = integral
|
||||
l = j
|
||||
integral = get_mo_bielec_integral_erf(i,j,l,k,mo_integrals_erf_map)
|
||||
int_erf_3_index_exc(j,i,k) = integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
@ -55,15 +55,15 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_erf_in_map ]
|
|||
if (write_mo_integrals_erf) then
|
||||
call ezfio_set_work_empty(.False.)
|
||||
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
|
||||
call ezfio_set_mo_two_e_integrals_disk_access_mo_integrals_erf("Read")
|
||||
call ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf("Read")
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mo_bielec_integral_erf_jj_from_ao, (mo_tot_num,mo_tot_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_erf_jj_exchange_from_ao, (mo_tot_num,mo_tot_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_erf_jj_anti_from_ao, (mo_tot_num,mo_tot_num) ]
|
||||
BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_from_ao, (mo_tot_num,mo_tot_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_exchange_from_ao, (mo_tot_num,mo_tot_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_anti_from_ao, (mo_tot_num,mo_tot_num) ]
|
||||
BEGIN_DOC
|
||||
! mo_bielec_integral_jj_from_ao(i,j) = J_ij
|
||||
! mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
|
||||
|
|
@ -83,8 +83,8 @@ END_PROVIDER
|
|||
PROVIDE ao_bielec_integrals_erf_in_map mo_coef
|
||||
endif
|
||||
|
||||
mo_bielec_integral_erf_jj_from_ao = 0.d0
|
||||
mo_bielec_integral_erf_jj_exchange_from_ao = 0.d0
|
||||
mo_two_e_int_erf_jj_from_ao = 0.d0
|
||||
mo_two_e_int_erf_jj_exchange_from_ao = 0.d0
|
||||
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: iqrs, iqsr
|
||||
|
||||
|
|
@ -94,7 +94,7 @@ END_PROVIDER
|
|||
!$OMP iqrs, iqsr,iqri,iqis) &
|
||||
!$OMP SHARED(mo_tot_num,mo_coef_transp,ao_num,&
|
||||
!$OMP ao_integrals_threshold,do_direct_integrals) &
|
||||
!$OMP REDUCTION(+:mo_bielec_integral_erf_jj_from_ao,mo_bielec_integral_erf_jj_exchange_from_ao)
|
||||
!$OMP REDUCTION(+:mo_two_e_int_erf_jj_from_ao,mo_two_e_int_erf_jj_exchange_from_ao)
|
||||
|
||||
allocate( int_value(ao_num), int_idx(ao_num), &
|
||||
iqrs(mo_tot_num,ao_num), iqis(mo_tot_num), iqri(mo_tot_num),&
|
||||
|
|
@ -177,8 +177,8 @@ END_PROVIDER
|
|||
!DIR$ VECTOR ALIGNED
|
||||
do j=1,mo_tot_num
|
||||
c = mo_coef_transp(j,q)*mo_coef_transp(j,s)
|
||||
mo_bielec_integral_erf_jj_from_ao(j,i) += c * iqis(i)
|
||||
mo_bielec_integral_erf_jj_exchange_from_ao(j,i) += c * iqri(i)
|
||||
mo_two_e_int_erf_jj_from_ao(j,i) += c * iqis(i)
|
||||
mo_two_e_int_erf_jj_exchange_from_ao(j,i) += c * iqri(i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
|
@ -188,16 +188,16 @@ END_PROVIDER
|
|||
deallocate(iqrs,iqsr,int_value,int_idx)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
mo_bielec_integral_erf_jj_anti_from_ao = mo_bielec_integral_erf_jj_from_ao - mo_bielec_integral_erf_jj_exchange_from_ao
|
||||
mo_two_e_int_erf_jj_anti_from_ao = mo_two_e_int_erf_jj_from_ao - mo_two_e_int_erf_jj_exchange_from_ao
|
||||
|
||||
|
||||
! end
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mo_bielec_integral_erf_jj, (mo_tot_num,mo_tot_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_erf_jj_exchange, (mo_tot_num,mo_tot_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_erf_jj_anti, (mo_tot_num,mo_tot_num) ]
|
||||
BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj, (mo_tot_num,mo_tot_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_exchange, (mo_tot_num,mo_tot_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_anti, (mo_tot_num,mo_tot_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! mo_bielec_integral_jj(i,j) = J_ij
|
||||
|
|
@ -209,14 +209,14 @@ END_PROVIDER
|
|||
double precision :: get_mo_bielec_integral_erf
|
||||
|
||||
PROVIDE mo_bielec_integrals_erf_in_map
|
||||
mo_bielec_integral_erf_jj = 0.d0
|
||||
mo_bielec_integral_erf_jj_exchange = 0.d0
|
||||
mo_two_e_int_erf_jj = 0.d0
|
||||
mo_two_e_int_erf_jj_exchange = 0.d0
|
||||
|
||||
do j=1,mo_tot_num
|
||||
do i=1,mo_tot_num
|
||||
mo_bielec_integral_erf_jj(i,j) = get_mo_bielec_integral_erf(i,j,i,j,mo_integrals_erf_map)
|
||||
mo_bielec_integral_erf_jj_exchange(i,j) = get_mo_bielec_integral_erf(i,j,j,i,mo_integrals_erf_map)
|
||||
mo_bielec_integral_erf_jj_anti(i,j) = mo_bielec_integral_erf_jj(i,j) - mo_bielec_integral_erf_jj_exchange(i,j)
|
||||
mo_two_e_int_erf_jj(i,j) = get_mo_bielec_integral_erf(i,j,i,j,mo_integrals_erf_map)
|
||||
mo_two_e_int_erf_jj_exchange(i,j) = get_mo_bielec_integral_erf(i,j,j,i,mo_integrals_erf_map)
|
||||
mo_two_e_int_erf_jj_anti(i,j) = mo_two_e_int_erf_jj(i,j) - mo_two_e_int_erf_jj_exchange(i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
|
@ -229,16 +229,16 @@ subroutine clear_mo_erf_map
|
|||
! Frees the memory of the MO map
|
||||
END_DOC
|
||||
call map_deinit(mo_integrals_erf_map)
|
||||
FREE mo_integrals_erf_map mo_bielec_integral_erf_jj mo_bielec_integral_erf_jj_anti
|
||||
FREE mo_bielec_integral_Erf_jj_exchange mo_bielec_integrals_erf_in_map
|
||||
FREE mo_integrals_erf_map mo_two_e_int_erf_jj mo_two_e_int_erf_jj_anti
|
||||
FREE mo_two_e_int_erf_jj_exchange mo_bielec_integrals_erf_in_map
|
||||
|
||||
|
||||
end
|
||||
|
||||
subroutine provide_all_mo_integrals_erf
|
||||
implicit none
|
||||
provide mo_integrals_erf_map mo_bielec_integral_erf_jj mo_bielec_integral_erf_jj_anti
|
||||
provide mo_bielec_integral_erf_jj_exchange mo_bielec_integrals_erf_in_map
|
||||
provide mo_integrals_erf_map mo_two_e_int_erf_jj mo_two_e_int_erf_jj_anti
|
||||
provide mo_two_e_int_erf_jj_exchange mo_bielec_integrals_erf_in_map
|
||||
|
||||
end
|
||||
|
||||
27
src/mo_two_e_erf_integrals/read_write_erf.irp.f
Normal file
27
src/mo_two_e_erf_integrals/read_write_erf.irp.f
Normal file
|
|
@ -0,0 +1,27 @@
|
|||
BEGIN_PROVIDER [ logical, read_mo_integrals_erf ]
|
||||
&BEGIN_PROVIDER [ logical, write_mo_integrals_erf ]
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
! Flag to read or write the |MO| erf integrals
|
||||
END_DOC
|
||||
|
||||
if (disk_access_mo_integrals_erf.EQ.'Read') then
|
||||
read_mo_integrals_erf = .True.
|
||||
write_mo_integrals_erf = .False.
|
||||
|
||||
else if (disk_access_mo_integrals_erf.EQ.'Write') then
|
||||
read_mo_integrals_erf = .False.
|
||||
write_mo_integrals_erf = .True.
|
||||
|
||||
else if (disk_access_mo_integrals_erf.EQ.'None') then
|
||||
read_mo_integrals_erf = .False.
|
||||
write_mo_integrals_erf = .False.
|
||||
|
||||
else
|
||||
print *, 'disk_access_mo_integrals_erf has a wrong type'
|
||||
stop 1
|
||||
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
|
@ -4,7 +4,7 @@ subroutine save_erf_bi_elec_integrals_mo
|
|||
PROVIDE mo_bielec_integrals_erf_in_map
|
||||
call ezfio_set_work_empty(.False.)
|
||||
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
|
||||
call ezfio_set_mo_two_e_integrals_disk_access_mo_integrals('Read')
|
||||
call ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf('Read')
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end
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subroutine save_erf_bielec_ints_mo_into_ints_mo
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|
@ -4,12 +4,6 @@ doc: Read/Write |MO| integrals from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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[disk_access_mo_integrals_erf]
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type: Disk_access
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doc: Read/Write MO integrals with the long range interaction from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
|
||||
|
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[mo_integrals_threshold]
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type: Threshold
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doc: If | <ij|kl> | < `mo_integrals_threshold` then <ij|kl> is zero
|
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|
|
|
|||
|
|
@ -1,5 +1,8 @@
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BEGIN_PROVIDER [double precision, core_energy]
|
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implicit none
|
||||
BEGIN_DOC
|
||||
! energy from the core : contains all core-core contributions
|
||||
END_DOC
|
||||
integer :: i,j,k,l
|
||||
core_energy = 0.d0
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do i = 1, n_core_orb
|
||||
|
|
|
|||
|
|
@ -1,6 +1,11 @@
|
|||
BEGIN_PROVIDER [double precision, big_array_coulomb_integrals, (mo_tot_num,mo_tot_num, mo_tot_num)]
|
||||
&BEGIN_PROVIDER [double precision, big_array_exchange_integrals,(mo_tot_num,mo_tot_num, mo_tot_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! big_array_coulomb_integrals(i,j) = <ij|ij> = (ii|jj)
|
||||
!
|
||||
! big_array_exchange_integrals(i,j) = <ij|ji> = (ij|ij)
|
||||
END_DOC
|
||||
integer :: i,j,k,l
|
||||
double precision :: get_mo_bielec_integral
|
||||
double precision :: integral
|
||||
|
|
@ -20,27 +25,3 @@
|
|||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, big_array_coulomb_integrals_erf, (mo_tot_num,mo_tot_num, mo_tot_num)]
|
||||
&BEGIN_PROVIDER [double precision, big_array_exchange_integrals_erf,(mo_tot_num,mo_tot_num, mo_tot_num)]
|
||||
implicit none
|
||||
integer :: i,j,k,l
|
||||
double precision :: get_mo_bielec_integral_erf
|
||||
double precision :: integral
|
||||
|
||||
do k = 1, mo_tot_num
|
||||
do i = 1, mo_tot_num
|
||||
do j = 1, mo_tot_num
|
||||
l = j
|
||||
integral = get_mo_bielec_integral_erf(i,j,k,l,mo_integrals_erf_map)
|
||||
big_array_coulomb_integrals_erf(j,i,k) = integral
|
||||
l = j
|
||||
integral = get_mo_bielec_integral_erf(i,j,l,k,mo_integrals_erf_map)
|
||||
big_array_exchange_integrals_erf(j,i,k) = integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
|
|||
|
|
@ -152,7 +152,7 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ]
|
|||
if (write_mo_integrals.and.mpi_master) then
|
||||
call ezfio_set_work_empty(.False.)
|
||||
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
|
||||
call ezfio_set_mo_two_e_integrals_disk_access_mo_integrals_erf('Read')
|
||||
call ezfio_set_mo_two_e_integrals_disk_access_mo_integrals('Read')
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
|
|
|||
|
|
@ -24,32 +24,4 @@
|
|||
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ logical, read_mo_integrals_erf ]
|
||||
&BEGIN_PROVIDER [ logical, write_mo_integrals_erf ]
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
! Flag to read or write the |MO| erf integrals
|
||||
END_DOC
|
||||
|
||||
if (disk_access_mo_integrals_erf.EQ.'Read') then
|
||||
read_mo_integrals_erf = .True.
|
||||
write_mo_integrals_erf = .False.
|
||||
|
||||
else if (disk_access_mo_integrals_erf.EQ.'Write') then
|
||||
read_mo_integrals_erf = .False.
|
||||
write_mo_integrals_erf = .True.
|
||||
|
||||
else if (disk_access_mo_integrals_erf.EQ.'None') then
|
||||
read_mo_integrals_erf = .False.
|
||||
write_mo_integrals_erf = .False.
|
||||
|
||||
else
|
||||
print *, 'disk_access_mo_integrals_erf has a wrong type'
|
||||
stop 1
|
||||
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
|
|
|||
|
|
@ -1 +1,2 @@
|
|||
fci
|
||||
mo_two_e_erf_integrals
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user