Added module DensityFit
@ -368,7 +368,10 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
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except ValueError:
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except ValueError:
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a_size_raw.append(dim)
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a_size_raw.append(dim)
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else:
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else:
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a_size_raw.append("{0}+{1}+1".format(begin, end))
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if begin[0] == '-':
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a_size_raw.append("{0}+{1}+1".format(end, begin[1:]))
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else:
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a_size_raw.append("{0}-{1}+1".format(end, begin))
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|
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||||||
size_raw = ",".join(a_size_raw)
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size_raw = ",".join(a_size_raw)
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|
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||||||
|
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0
src/DensityFit/ASSUMPTIONS.rst
Normal file
6
src/DensityFit/Makefile
Normal file
@ -0,0 +1,6 @@
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# Define here all new external source files and objects.Don't forget to prefix the
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# object files with IRPF90_temp/
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SRC=
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OBJ=
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include $(QPACKAGE_ROOT)/src/Makefile.common
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1
src/DensityFit/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
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AOs
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24
src/DensityFit/README.rst
Normal file
@ -0,0 +1,24 @@
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=================
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DensityFit Module
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=================
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In this module, the basis of all the products of atomic orbitals is built.
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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Needed Modules
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||||||
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==============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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.. image:: tree_dependancy.png
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* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
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54
src/DensityFit/aux_basis.irp.f
Normal file
@ -0,0 +1,54 @@
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BEGIN_PROVIDER [ integer, aux_basis_num ]
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&BEGIN_PROVIDER [ integer, aux_basis_num_8 ]
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implicit none
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BEGIN_DOC
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! Number of auxiliary basis functions
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END_DOC
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integer :: align_double
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aux_basis_num = ao_num * (ao_num+1)/2
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aux_basis_num_8 = align_double(aux_basis_num)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, aux_basis_idx, (2,aux_basis_num) ]
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implicit none
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BEGIN_DOC
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! aux_basis_idx(k) -> i,j
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END_DOC
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integer :: i,j,k
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k=0
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do j=1,ao_num
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do i=1,j
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k = k+1
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aux_basis_idx(1,k) = i
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aux_basis_idx(2,k) = j
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, aux_basis_overlap_matrix, (aux_basis_num_8,aux_basis_num) ]
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implicit none
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BEGIN_DOC
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! Auxiliary basis set
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END_DOC
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integer :: m,n,i,j,k,l
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double precision :: ao_four_overlap
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aux_basis_overlap_matrix(1,1) = ao_four_overlap(1,1,1,1)
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!$OMP PARALLEL DO PRIVATE(i,j,k,l,m,n) SCHEDULE(GUIDED)
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do m=1,aux_basis_num
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i = aux_basis_idx(1,m)
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j = aux_basis_idx(2,m)
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do n=1,m
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k = aux_basis_idx(1,n)
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l = aux_basis_idx(2,n)
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aux_basis_overlap_matrix(m,n) = ao_four_overlap(i,j,k,l)
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aux_basis_overlap_matrix(n,m) = aux_basis_overlap_matrix(m,n)
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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66
src/DensityFit/overlap.irp.f
Normal file
@ -0,0 +1,66 @@
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double precision function ao_four_overlap(i,j,k,l)
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implicit none
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BEGIN_DOC
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! \int \chi_i(r) \chi_j(r) \chi_k(r) \chi_l(r) dr
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END_DOC
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integer,intent(in) :: i,j,k,l
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integer :: p,q,r,s
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double precision :: I_center(3),J_center(3),K_center(3),L_center(3)
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integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3)
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double precision :: overlap_x,overlap_y,overlap_z, overlap
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include 'include/constants.F'
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double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp
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double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
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integer :: iorder_p(3), iorder_q(3)
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dim1 = n_pt_max_integrals
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num_i = ao_nucl(i)
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num_j = ao_nucl(j)
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num_k = ao_nucl(k)
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num_l = ao_nucl(l)
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ao_four_overlap = 0.d0
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do p = 1, 3
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I_power(p) = ao_power(i,p)
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J_power(p) = ao_power(j,p)
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K_power(p) = ao_power(k,p)
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L_power(p) = ao_power(l,p)
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I_center(p) = nucl_coord(num_i,p)
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J_center(p) = nucl_coord(num_j,p)
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K_center(p) = nucl_coord(num_k,p)
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L_center(p) = nucl_coord(num_l,p)
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enddo
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do p = 1, ao_prim_num(i)
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double precision :: coef1
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coef1 = ao_coef_normalized_ordered_transp(p,i)
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do q = 1, ao_prim_num(j)
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call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,&
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ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j), &
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I_power,J_power,I_center,J_center,dim1)
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double precision :: coef2
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coef2 = coef1*ao_coef_normalized_ordered_transp(q,j)*fact_p
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do r = 1, ao_prim_num(k)
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double precision :: coef3
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coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
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do s = 1, ao_prim_num(l)
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double precision :: general_primitive_integral
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call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,&
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ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), &
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K_power,L_power,K_center,L_center,dim1)
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double precision :: coef4
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coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)*fact_q
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call overlap_gaussian_xyz(P_center,Q_center,pp,qq,iorder_p,iorder_q,overlap_x,overlap_y,overlap_z,overlap,dim1)
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ao_four_overlap += coef4 * overlap
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enddo ! s
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enddo ! r
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enddo ! q
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enddo ! p
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end
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! TODO : Schwartz acceleration
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|
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@ -10,9 +10,6 @@ Documentation
|
|||||||
.. Do not edit this section. It was auto-generated from the
|
.. Do not edit this section. It was auto-generated from the
|
||||||
.. NEEDED_MODULES file.
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.. NEEDED_MODULES file.
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`fcidump <http://github.com/LCPQ/quantum_package/tree/master/src/FCIdump/fcidump.irp.f#L1>`_
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Undocumented
|
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|
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Needed Modules
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Needed Modules
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|
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@ -103,6 +103,12 @@ Documentation
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`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L119>`_
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`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L119>`_
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Local pseudo-potential
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Local pseudo-potential
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`pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L223>`_
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Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C
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|
.br
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<img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
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|
title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
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|
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`mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_ints.irp.f#L1>`_
|
`mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_ints.irp.f#L1>`_
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interaction nuclear electron on the MO basis
|
interaction nuclear electron on the MO basis
|
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|
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|
@ -4,7 +4,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num_align,ao_num)]
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! Pseudo-potential
|
! Pseudo-potential
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END_DOC
|
END_DOC
|
||||||
if (do_pseudo) then
|
if (do_pseudo) then
|
||||||
ao_pseudo_integral = ao_pseudo_integral_local + ao_pseudo_integral_non_local
|
ao_pseudo_integral = ao_pseudo_integral_local !+ ao_pseudo_integral_non_local
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else
|
else
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ao_pseudo_integral = 0.d0
|
ao_pseudo_integral = 0.d0
|
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endif
|
endif
|
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@ -220,4 +220,67 @@ END_PROVIDER
|
|||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, pseudo_grid, (pseudo_grid_size,ao_num,-pseudo_lmax:pseudo_lmax,0:pseudo_lmax,nucl_num) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C
|
||||||
|
!
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||||||
|
! <img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
|
||||||
|
! title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
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||||||
|
END_DOC
|
||||||
|
! l,m : Y(l,m) parameters
|
||||||
|
! c(3) : pseudopotential center
|
||||||
|
! a(3) : Atomic Orbital center
|
||||||
|
! n_a(3) : Powers of x,y,z in the Atomic Orbital
|
||||||
|
! g_a : Atomic Orbital exponent
|
||||||
|
! r : Distance between the Atomic Orbital center and the considered point
|
||||||
|
double precision, external :: ylm_orb
|
||||||
|
integer :: n_a(3)
|
||||||
|
double precision :: a(3), c(3), g_a
|
||||||
|
integer :: i,j,k,l,m,n,p
|
||||||
|
double precision :: r(pseudo_grid_size), dr, Ulc
|
||||||
|
double precision, parameter :: rmax= 10.d0
|
||||||
|
|
||||||
|
dr = rmax/dble(pseudo_grid_size)
|
||||||
|
r(1) = 0.d0
|
||||||
|
do j=2,pseudo_grid_size
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||||||
|
r(j) = r(j-1) + dr
|
||||||
|
enddo
|
||||||
|
|
||||||
|
pseudo_grid = 0.d0
|
||||||
|
do k=1,nucl_num
|
||||||
|
c(1:3) = nucl_coord(k,1:3)
|
||||||
|
do l=0,pseudo_lmax
|
||||||
|
do i=1,ao_num
|
||||||
|
a(1:3) = nucl_coord(ao_nucl(i),1:3)
|
||||||
|
n_a(1:3) = ao_power(i,1:3)
|
||||||
|
do j=1,pseudo_grid_size
|
||||||
|
do p=1,ao_prim_num(i)
|
||||||
|
g_a = ao_expo_ordered_transp(p,i)
|
||||||
|
do m=-l,l
|
||||||
|
double precision :: y
|
||||||
|
! y = ylm_orb(l,m,c,a,n_a,g_a,r(j))
|
||||||
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! if (y /= 0.d0) then
|
||||||
|
! print *, 'y = ', y
|
||||||
|
! print *, 'l = ', l
|
||||||
|
! print *, 'm = ', m
|
||||||
|
! print *, 'c = ', c
|
||||||
|
! print *, 'a = ', a
|
||||||
|
! print *, 'n = ', n_a
|
||||||
|
! print *, 'g = ', g_a
|
||||||
|
! print *, 'r = ', r(j)
|
||||||
|
! print *, ''
|
||||||
|
! endif
|
||||||
|
y = ylm_orb(l,m,c,a,n_a,g_a,r(j))
|
||||||
|
pseudo_grid(j,i,m,l,k) = pseudo_grid(j,i,m,l,k) + &
|
||||||
|
ao_coef_normalized_ordered_transp(p,i)*y
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
@ -28,5 +28,7 @@ BEGIN_PROVIDER [double precision, mo_pseudo_integral, (mo_tot_num_align,mo_tot_n
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
!$OMP END PARALLEL DO
|
!$OMP END PARALLEL DO
|
||||||
|
call ezfio_set_pseudo_pseudo_matrix(mo_pseudo_integral(1:mo_tot_num,1:mo_tot_num))
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
@ -201,7 +201,7 @@ double precision, intent(in) :: v_kl(kmax,0:lmax),dz_kl(kmax,0:lmax)
|
|||||||
! |_ (_) (_ (_| | (/_
|
! |_ (_) (_ (_| | (/_
|
||||||
!
|
!
|
||||||
|
|
||||||
double precision :: fourpi,f,prod,prodp,binom,accu,bigR,bigI,ylm
|
double precision :: fourpi,f,prod,prodp,binom_func,accu,bigR,bigI,ylm
|
||||||
double precision :: theta_AC0,phi_AC0,theta_BC0,phi_BC0,ac,bc,big
|
double precision :: theta_AC0,phi_AC0,theta_BC0,phi_BC0,ac,bc,big
|
||||||
double precision :: areal,freal,breal,t1,t2,int_prod_bessel
|
double precision :: areal,freal,breal,t1,t2,int_prod_bessel
|
||||||
double precision :: arg
|
double precision :: arg
|
||||||
@ -327,7 +327,7 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then
|
|||||||
do k1=0,n_a(1)
|
do k1=0,n_a(1)
|
||||||
do k2=0,n_a(2)
|
do k2=0,n_a(2)
|
||||||
do k3=0,n_a(3)
|
do k3=0,n_a(3)
|
||||||
array_coefs_A(k1,k2,k3)=binom(n_a(1),k1)*binom(n_a(2),k2)*binom(n_a(3),k3) &
|
array_coefs_A(k1,k2,k3)=binom_func(n_a(1),k1)*binom_func(n_a(2),k2)*binom_func(n_a(3),k3) &
|
||||||
*(c(1)-a(1))**(n_a(1)-k1)*(c(2)-a(2))**(n_a(2)-k2)*(c(3)-a(3))**(n_a(3)-k3)
|
*(c(1)-a(1))**(n_a(1)-k1)*(c(2)-a(2))**(n_a(2)-k2)*(c(3)-a(3))**(n_a(3)-k3)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -336,7 +336,7 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then
|
|||||||
do k1p=0,n_b(1)
|
do k1p=0,n_b(1)
|
||||||
do k2p=0,n_b(2)
|
do k2p=0,n_b(2)
|
||||||
do k3p=0,n_b(3)
|
do k3p=0,n_b(3)
|
||||||
array_coefs_B(k1p,k2p,k3p)=binom(n_b(1),k1p)*binom(n_b(2),k2p)*binom(n_b(3),k3p) &
|
array_coefs_B(k1p,k2p,k3p)=binom_func(n_b(1),k1p)*binom_func(n_b(2),k2p)*binom_func(n_b(3),k3p) &
|
||||||
*(c(1)-b(1))**(n_b(1)-k1p)*(c(2)-b(2))**(n_b(2)-k2p)*(c(3)-b(3))**(n_b(3)-k3p)
|
*(c(1)-b(1))**(n_b(1)-k1p)*(c(2)-b(2))**(n_b(2)-k2p)*(c(3)-b(3))**(n_b(3)-k3p)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -448,7 +448,7 @@ else if(ac.eq.0.d0.and.bc.ne.0.d0)then
|
|||||||
do k2p=0,n_b(2)
|
do k2p=0,n_b(2)
|
||||||
do k3p=0,n_b(3)
|
do k3p=0,n_b(3)
|
||||||
|
|
||||||
array_coefs_B(k1p,k2p,k3p)=binom(n_b(1),k1p)*binom(n_b(2),k2p)*binom(n_b(3),k3p) &
|
array_coefs_B(k1p,k2p,k3p)=binom_func(n_b(1),k1p)*binom_func(n_b(2),k2p)*binom_func(n_b(3),k3p) &
|
||||||
*(c(1)-b(1))**(n_b(1)-k1p)*(c(2)-b(2))**(n_b(2)-k2p)*(c(3)-b(3))**(n_b(3)-k3p)
|
*(c(1)-b(1))**(n_b(1)-k1p)*(c(2)-b(2))**(n_b(2)-k2p)*(c(3)-b(3))**(n_b(3)-k3p)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -534,7 +534,7 @@ else if(ac.ne.0.d0.and.bc.eq.0.d0)then
|
|||||||
do k2=0,n_a(2)
|
do k2=0,n_a(2)
|
||||||
do k3=0,n_a(3)
|
do k3=0,n_a(3)
|
||||||
|
|
||||||
array_coefs_A(k1,k2,k3)=binom(n_a(1),k1)*binom(n_a(2),k2)*binom(n_a(3),k3) &
|
array_coefs_A(k1,k2,k3)=binom_func(n_a(1),k1)*binom_func(n_a(2),k2)*binom_func(n_a(3),k3) &
|
||||||
*(c(1)-a(1))**(n_a(1)-k1)*(c(2)-a(2))**(n_a(2)-k2)*(c(3)-a(3))**(n_a(3)-k3)
|
*(c(1)-a(1))**(n_a(1)-k1)*(c(2)-a(2))**(n_a(2)-k2)*(c(3)-a(3))**(n_a(3)-k3)
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
@ -705,7 +705,7 @@ integer i,l,k,ktot,k1,k2,k3,k1p,k2p,k3p
|
|||||||
double precision f,fourpi,ac,bc,freal,d2,dreal,theta_DC0,phi_DC0
|
double precision f,fourpi,ac,bc,freal,d2,dreal,theta_DC0,phi_DC0
|
||||||
double precision,allocatable :: array_R_loc(:,:,:)
|
double precision,allocatable :: array_R_loc(:,:,:)
|
||||||
double precision,allocatable :: array_coefs(:,:,:,:,:,:)
|
double precision,allocatable :: array_coefs(:,:,:,:,:,:)
|
||||||
double precision int_prod_bessel_loc,binom,accu,prod,ylm,bigI,arg
|
double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
|
||||||
|
|
||||||
fourpi=4.d0*dacos(-1.d0)
|
fourpi=4.d0*dacos(-1.d0)
|
||||||
f=fourpi**1.5d0
|
f=fourpi**1.5d0
|
||||||
@ -762,9 +762,9 @@ allocate (array_coefs(0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:n
|
|||||||
do k1p=0,n_b(1)
|
do k1p=0,n_b(1)
|
||||||
do k2p=0,n_b(2)
|
do k2p=0,n_b(2)
|
||||||
do k3p=0,n_b(3)
|
do k3p=0,n_b(3)
|
||||||
array_coefs(k1,k2,k3,k1p,k2p,k3p)=binom(n_a(1),k1)*binom(n_a(2),k2)*binom(n_a(3),k3) &
|
array_coefs(k1,k2,k3,k1p,k2p,k3p)=binom_func(n_a(1),k1)*binom_func(n_a(2),k2)*binom_func(n_a(3),k3) &
|
||||||
*(c(1)-a(1))**(n_a(1)-k1)*(c(2)-a(2))**(n_a(2)-k2)*(c(3)-a(3))**(n_a(3)-k3) &
|
*(c(1)-a(1))**(n_a(1)-k1)*(c(2)-a(2))**(n_a(2)-k2)*(c(3)-a(3))**(n_a(3)-k3) &
|
||||||
*binom(n_b(1),k1p)*binom(n_b(2),k2p)*binom(n_b(3),k3p) &
|
*binom_func(n_b(1),k1p)*binom_func(n_b(2),k2p)*binom_func(n_b(3),k3p) &
|
||||||
*(c(1)-b(1))**(n_b(1)-k1p)*(c(2)-b(2))**(n_b(2)-k2p)*(c(3)-b(3))**(n_b(3)-k3p)
|
*(c(1)-b(1))**(n_b(1)-k1p)*(c(2)-b(2))**(n_b(2)-k2p)*(c(3)-b(3))**(n_b(3)-k3p)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -823,7 +823,7 @@ double precision function bigI(lambda,mu,l,m,k1,k2,k3)
|
|||||||
implicit none
|
implicit none
|
||||||
integer lambda,mu,l,m,k1,k2,k3
|
integer lambda,mu,l,m,k1,k2,k3
|
||||||
integer k,i,kp,ip
|
integer k,i,kp,ip
|
||||||
double precision pi,sum,factor1,factor2,cylm,cylmp,bigA,binom,fact,coef_pm
|
double precision pi,sum,factor1,factor2,cylm,cylmp,bigA,binom_func,fact,coef_pm
|
||||||
pi=dacos(-1.d0)
|
pi=dacos(-1.d0)
|
||||||
|
|
||||||
if(mu.gt.0.and.m.gt.0)then
|
if(mu.gt.0.and.m.gt.0)then
|
||||||
@ -834,8 +834,8 @@ do k=0,mu/2
|
|||||||
do i=0,lambda-mu
|
do i=0,lambda-mu
|
||||||
do kp=0,m/2
|
do kp=0,m/2
|
||||||
do ip=0,l-m
|
do ip=0,l-m
|
||||||
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom_func(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
||||||
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom_func(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
||||||
sum=sum+cylm*cylmp*bigA(mu-2*k+m-2*kp+k1,2*k+2*kp+k2,i+ip+k3)
|
sum=sum+cylm*cylmp*bigA(mu-2*k+m-2*kp+k1,2*k+2*kp+k2,i+ip+k3)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -868,7 +868,7 @@ do i=0,lambda
|
|||||||
do kp=0,m/2
|
do kp=0,m/2
|
||||||
do ip=0,l-m
|
do ip=0,l-m
|
||||||
cylm=factor1*coef_pm(lambda,i)
|
cylm=factor1*coef_pm(lambda,i)
|
||||||
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom_func(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
||||||
sum=sum+cylm*cylmp*bigA(m-2*kp+k1,2*kp+k2,i+ip+k3)
|
sum=sum+cylm*cylmp*bigA(m-2*kp+k1,2*kp+k2,i+ip+k3)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -884,7 +884,7 @@ factor2=dsqrt((2*l+1)/(4.d0*pi))
|
|||||||
do k=0,mu/2
|
do k=0,mu/2
|
||||||
do i=0,lambda-mu
|
do i=0,lambda-mu
|
||||||
do ip=0,l
|
do ip=0,l
|
||||||
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom_func(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
||||||
cylmp=factor2*coef_pm(l,ip)
|
cylmp=factor2*coef_pm(l,ip)
|
||||||
sum=sum+cylm*cylmp*bigA(mu-2*k +k1,2*k +k2,i+ip +k3)
|
sum=sum+cylm*cylmp*bigA(mu-2*k +k1,2*k +k2,i+ip +k3)
|
||||||
enddo
|
enddo
|
||||||
@ -904,8 +904,8 @@ do k=0,(mu-1)/2
|
|||||||
do i=0,lambda-mu
|
do i=0,lambda-mu
|
||||||
do kp=0,(m-1)/2
|
do kp=0,(m-1)/2
|
||||||
do ip=0,l-m
|
do ip=0,l-m
|
||||||
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom_func(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
||||||
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom_func(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
||||||
sum=sum+cylm*cylmp*bigA(mu-(2*k+1)+m-(2*kp+1)+k1,(2*k+1)+(2*kp+1)+k2,i+ip+k3)
|
sum=sum+cylm*cylmp*bigA(mu-(2*k+1)+m-(2*kp+1)+k1,(2*k+1)+(2*kp+1)+k2,i+ip+k3)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -926,7 +926,7 @@ do i=0,lambda
|
|||||||
do kp=0,(m-1)/2
|
do kp=0,(m-1)/2
|
||||||
do ip=0,l-m
|
do ip=0,l-m
|
||||||
cylm=factor1*coef_pm(lambda,i)
|
cylm=factor1*coef_pm(lambda,i)
|
||||||
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom_func(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
||||||
sum=sum+cylm*cylmp*bigA(m-(2*kp+1)+k1,2*kp+1+k2,i+ip+k3)
|
sum=sum+cylm*cylmp*bigA(m-(2*kp+1)+k1,2*kp+1+k2,i+ip+k3)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -944,7 +944,7 @@ factor2=dsqrt((2*l+1)/(4.d0*pi))
|
|||||||
do k=0,(mu-1)/2
|
do k=0,(mu-1)/2
|
||||||
do i=0,lambda-mu
|
do i=0,lambda-mu
|
||||||
do ip=0,l
|
do ip=0,l
|
||||||
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom_func(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
||||||
cylmp=factor2*coef_pm(l,ip)
|
cylmp=factor2*coef_pm(l,ip)
|
||||||
sum=sum+cylm*cylmp*bigA(mu-(2*k+1)+k1,2*k+1+k2,i+ip+k3)
|
sum=sum+cylm*cylmp*bigA(mu-(2*k+1)+k1,2*k+1+k2,i+ip+k3)
|
||||||
enddo
|
enddo
|
||||||
@ -964,8 +964,8 @@ do k=0,mu/2
|
|||||||
do i=0,lambda-mu
|
do i=0,lambda-mu
|
||||||
do kp=0,(m-1)/2
|
do kp=0,(m-1)/2
|
||||||
do ip=0,l-m
|
do ip=0,l-m
|
||||||
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom_func(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
||||||
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom_func(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
||||||
sum=sum+cylm*cylmp*bigA(mu-2*k+m-(2*kp+1)+k1,2*k+2*kp+1+k2,i+ip+k3)
|
sum=sum+cylm*cylmp*bigA(mu-2*k+m-(2*kp+1)+k1,2*k+2*kp+1+k2,i+ip+k3)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -985,8 +985,8 @@ do k=0,(mu-1)/2
|
|||||||
do i=0,lambda-mu
|
do i=0,lambda-mu
|
||||||
do kp=0,m/2
|
do kp=0,m/2
|
||||||
do ip=0,l-m
|
do ip=0,l-m
|
||||||
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
cylm=(-1.d0)**k*factor1*dsqrt(2.d0)*binom_func(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
|
||||||
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
cylmp=(-1.d0)**kp*factor2*dsqrt(2.d0)*binom_func(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
|
||||||
sum=sum+cylm*cylmp*bigA(mu-(2*k+1)+m-2*kp+k1,2*k+1+2*kp+k2,i+ip+k3)
|
sum=sum+cylm*cylmp*bigA(mu-(2*k+1)+m-2*kp+k1,2*k+1+2*kp+k2,i+ip+k3)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -1485,6 +1485,7 @@ end
|
|||||||
a=bessel_mod_exp(n,x)
|
a=bessel_mod_exp(n,x)
|
||||||
return
|
return
|
||||||
endif
|
endif
|
||||||
|
print *, n,x
|
||||||
if(n.eq.0)a=dsinh(x)/x
|
if(n.eq.0)a=dsinh(x)/x
|
||||||
if(n.eq.1)a=(x*dcosh(x)-dsinh(x))/x**2
|
if(n.eq.1)a=(x*dcosh(x)-dsinh(x))/x**2
|
||||||
if(n.ge.2)a=bessel_mod_recur(n-2,x)-(2*n-1)/x*bessel_mod_recur(n-1,x)
|
if(n.ge.2)a=bessel_mod_recur(n-2,x)-(2*n-1)/x*bessel_mod_recur(n-1,x)
|
||||||
@ -1699,14 +1700,14 @@ end
|
|||||||
double precision function coef_pm(n,k)
|
double precision function coef_pm(n,k)
|
||||||
implicit none
|
implicit none
|
||||||
integer n,k
|
integer n,k
|
||||||
double precision arg,binom,binom_gen
|
double precision arg,binom_func,binom_gen
|
||||||
if(n.eq.0.and.k.ne.0)stop 'coef_pm not defined'
|
if(n.eq.0.and.k.ne.0)stop 'coef_pm not defined'
|
||||||
if(n.eq.0.and.k.eq.0)then
|
if(n.eq.0.and.k.eq.0)then
|
||||||
coef_pm=1.d0
|
coef_pm=1.d0
|
||||||
return
|
return
|
||||||
endif
|
endif
|
||||||
arg=0.5d0*dfloat(n+k-1)
|
arg=0.5d0*dfloat(n+k-1)
|
||||||
coef_pm=2.d0**n*binom(n,k)*binom_gen(arg,n)
|
coef_pm=2.d0**n*binom_func(n,k)*binom_gen(arg,n)
|
||||||
end
|
end
|
||||||
|
|
||||||
!! Ylm_bis uses the series expansion of Ylm in xchap^i ychap^j zchap^k
|
!! Ylm_bis uses the series expansion of Ylm in xchap^i ychap^j zchap^k
|
||||||
@ -1735,7 +1736,7 @@ end
|
|||||||
double precision function ylm_bis(l,m,theta,phi)
|
double precision function ylm_bis(l,m,theta,phi)
|
||||||
implicit none
|
implicit none
|
||||||
integer l,m,k,i
|
integer l,m,k,i
|
||||||
double precision x,y,z,theta,phi,sum,factor,pi,binom,fact,coef_pm,cylm
|
double precision x,y,z,theta,phi,sum,factor,pi,binom_func,fact,coef_pm,cylm
|
||||||
pi=dacos(-1.d0)
|
pi=dacos(-1.d0)
|
||||||
x=dsin(theta)*dcos(phi)
|
x=dsin(theta)*dcos(phi)
|
||||||
y=dsin(theta)*dsin(phi)
|
y=dsin(theta)*dsin(phi)
|
||||||
@ -1745,7 +1746,7 @@ if(m.gt.0)then
|
|||||||
sum=0.d0
|
sum=0.d0
|
||||||
do k=0,m/2
|
do k=0,m/2
|
||||||
do i=0,l-m
|
do i=0,l-m
|
||||||
cylm=(-1.d0)**k*factor*dsqrt(2.d0)*binom(m,2*k)*fact(m+i)/fact(i)*coef_pm(l,i+m)
|
cylm=(-1.d0)**k*factor*dsqrt(2.d0)*binom_func(m,2*k)*fact(m+i)/fact(i)*coef_pm(l,i+m)
|
||||||
sum=sum+cylm*x**(m-2*k)*y**(2*k)*z**i
|
sum=sum+cylm*x**(m-2*k)*y**(2*k)*z**i
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -1765,7 +1766,7 @@ m=-m
|
|||||||
sum=0.d0
|
sum=0.d0
|
||||||
do k=0,(m-1)/2
|
do k=0,(m-1)/2
|
||||||
do i=0,l-m
|
do i=0,l-m
|
||||||
cylm=(-1.d0)**k*factor*dsqrt(2.d0)*binom(m,2*k+1)*fact(m+i)/fact(i)*coef_pm(l,i+m)
|
cylm=(-1.d0)**k*factor*dsqrt(2.d0)*binom_func(m,2*k+1)*fact(m+i)/fact(i)*coef_pm(l,i+m)
|
||||||
sum=sum+cylm*x**(m-(2*k+1))*y**(2*k+1)*z**i
|
sum=sum+cylm*x**(m-(2*k+1))*y**(2*k+1)*z**i
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -1800,13 +1801,6 @@ end
|
|||||||
!!
|
!!
|
||||||
!! with a_k= 2^n binom(n,k) binom( (n+k-1)/2, n )
|
!! with a_k= 2^n binom(n,k) binom( (n+k-1)/2, n )
|
||||||
|
|
||||||
double precision function binom(i,j)
|
|
||||||
implicit none
|
|
||||||
integer :: i,j
|
|
||||||
double precision :: fact
|
|
||||||
binom = fact(i)/(fact(j)*fact(i-j))
|
|
||||||
end
|
|
||||||
|
|
||||||
double precision function binom_gen(alpha,n)
|
double precision function binom_gen(alpha,n)
|
||||||
implicit none
|
implicit none
|
||||||
integer :: n,k
|
integer :: n,k
|
||||||
@ -2087,4 +2081,90 @@ end
|
|||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
! l,m : Y(l,m) parameters
|
||||||
|
! c(3) : pseudopotential center
|
||||||
|
! a(3) : Atomic Orbital center
|
||||||
|
! n_a(3) : Powers of x,y,z in the Atomic Orbital
|
||||||
|
! g_a : Atomic Orbital exponent
|
||||||
|
! r : Distance between the Atomic Orbital center and the considered point
|
||||||
|
double precision function ylm_orb(l,m,c,a,n_a,g_a,r)
|
||||||
|
implicit none
|
||||||
|
integer lmax_max,ntot_max
|
||||||
|
parameter (lmax_max=2)
|
||||||
|
parameter (ntot_max=14)
|
||||||
|
integer l,m
|
||||||
|
double precision a(3),g_a,c(3)
|
||||||
|
double precision prod,binom_func,accu,bigI,ylm,bessel_mod
|
||||||
|
double precision theta_AC0,phi_AC0,ac,factor,fourpi,arg,r,areal
|
||||||
|
integer ntotA,mu,k1,k2,k3,lambda
|
||||||
|
integer n_a(3)
|
||||||
|
double precision &
|
||||||
|
array_I_A(0:lmax_max+ntot_max,-(lmax_max+ntot_max):lmax_max+ntot_max,0:ntot_max,0:ntot_max,0:ntot_max)
|
||||||
|
double precision array_coefs_A(0:ntot_max,0:ntot_max,0:ntot_max), y
|
||||||
|
|
||||||
|
ac=dsqrt((a(1)-c(1))**2+(a(2)-c(2))**2+(a(3)-c(3))**2)
|
||||||
|
arg=g_a*(ac**2+r**2)
|
||||||
|
fourpi=4.d0*dacos(-1.d0)
|
||||||
|
factor=fourpi*dexp(-arg)
|
||||||
|
areal=2.d0*g_a*ac
|
||||||
|
ntotA=n_a(1)+n_a(2)+n_a(3)
|
||||||
|
|
||||||
|
if(ntotA.gt.ntot_max)stop 'increase ntot_max'
|
||||||
|
|
||||||
|
if(ac.eq.0.d0)then
|
||||||
|
ylm_orb=dsqrt(fourpi)*r**ntotA*dexp(-g_a*r**2)*bigI(0,0,l,m,n_a(1),n_a(2),n_a(3))
|
||||||
|
return
|
||||||
|
else
|
||||||
|
|
||||||
|
theta_AC0=dacos( (a(3)-c(3))/ac )
|
||||||
|
phi_AC0=datan2((a(2)-c(2))/ac,(a(1)-c(1))/ac)
|
||||||
|
|
||||||
|
do k1=0,n_a(1)
|
||||||
|
do k2=0,n_a(2)
|
||||||
|
do k3=0,n_a(3)
|
||||||
|
array_coefs_A(k1,k2,k3)=binom_func(n_a(1),k1)*binom_func(n_a(2),k2)*binom_func(n_a(3),k3) &
|
||||||
|
*(c(1)-a(1))**(n_a(1)-k1)*(c(2)-a(2))**(n_a(2)-k2)*(c(3)-a(3))**(n_a(3)-k3) &
|
||||||
|
*r**(k1+k2+k3)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do lambda=0,l+ntotA
|
||||||
|
do mu=-lambda,lambda
|
||||||
|
do k1=0,n_a(1)
|
||||||
|
do k2=0,n_a(2)
|
||||||
|
do k3=0,n_a(3)
|
||||||
|
array_I_A(lambda,mu,k1,k2,k3)=bigI(lambda,mu,l,m,k1,k2,k3)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
accu=0.d0
|
||||||
|
do lambda=0,l+ntotA
|
||||||
|
do mu=-lambda,lambda
|
||||||
|
y = ylm(lambda,mu,theta_AC0,phi_AC0)
|
||||||
|
if (y == 0.d0) then
|
||||||
|
cycle
|
||||||
|
endif
|
||||||
|
do k1=0,n_a(1)
|
||||||
|
do k2=0,n_a(2)
|
||||||
|
do k3=0,n_a(3)
|
||||||
|
prod=y*array_coefs_A(k1,k2,k3)*array_I_A(lambda,mu,k1,k2,k3)
|
||||||
|
if (prod == 0.d0) then
|
||||||
|
cycle
|
||||||
|
endif
|
||||||
|
if (areal*r < 100.d0) then ! overflow!
|
||||||
|
accu=accu+prod*bessel_mod(areal*r,lambda)
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
ylm_orb=factor*accu
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
|
||||||
|
end
|
||||||
|
Before Width: | Height: | Size: 38 KiB After Width: | Height: | Size: 35 KiB |
Before Width: | Height: | Size: 43 KiB After Width: | Height: | Size: 39 KiB |
Before Width: | Height: | Size: 26 KiB After Width: | Height: | Size: 24 KiB |
Before Width: | Height: | Size: 107 KiB After Width: | Height: | Size: 100 KiB |
Before Width: | Height: | Size: 106 KiB After Width: | Height: | Size: 100 KiB |
Before Width: | Height: | Size: 32 KiB After Width: | Height: | Size: 29 KiB |
@ -1 +1 @@
|
|||||||
AOs Integrals_Bielec Bitmask CAS_SD CID CID_SC2_selected CID_selected CIS CISD CISD_SC2_selected CISD_selected DDCI_selected Determinants Electrons Ezfio_files FCIdump Full_CI Generators_CAS Generators_full Hartree_Fock MOGuess Molden Integrals_Monoelec MOs MP2 MRCC Nuclei Pseudo Selectors_full Utils
|
AOs Integrals_Bielec Bitmask CAS_SD CID CID_SC2_selected CID_selected CIS CISD CISD_SC2_selected CISD_selected DDCI_selected Determinants Electrons Ezfio_files FCIdump Full_CI Generators_CAS Generators_full Hartree_Fock MOGuess Molden Integrals_Monoelec MOs MP2 MRCC Nuclei Pseudo Selectors_full Utils DensityFit
|
||||||
|
Before Width: | Height: | Size: 7.1 KiB After Width: | Height: | Size: 6.4 KiB |
@ -55,3 +55,22 @@ doc: Using pseudo potential integral of not
|
|||||||
interface: input
|
interface: input
|
||||||
default: False
|
default: False
|
||||||
|
|
||||||
|
[pseudo_grid_size]
|
||||||
|
type: integer
|
||||||
|
doc: Size of the QMC grid
|
||||||
|
interface: input
|
||||||
|
default: 100
|
||||||
|
|
||||||
|
[pseudo_grid]
|
||||||
|
type: double precision
|
||||||
|
doc: QMC grid
|
||||||
|
interface: output
|
||||||
|
size: (pseudo.pseudo_grid_size,ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num)
|
||||||
|
|
||||||
|
[pseudo_matrix]
|
||||||
|
type: double precision
|
||||||
|
doc: QMC grid
|
||||||
|
interface: output
|
||||||
|
size: (mo_basis.mo_tot_num,mo_basis.mo_tot_num)
|
||||||
|
|
||||||
|
|
||||||
|
Before Width: | Height: | Size: 7.3 KiB After Width: | Height: | Size: 6.7 KiB |
Before Width: | Height: | Size: 78 KiB After Width: | Height: | Size: 73 KiB |
@ -131,13 +131,13 @@ subroutine overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,&
|
|||||||
integer :: iorder_p(3)
|
integer :: iorder_p(3)
|
||||||
|
|
||||||
call give_explicit_poly_and_gaussian(P_new,P_center,p,fact_p,iorder_p,alpha,beta,power_A,power_B,A_center,B_center,dim)
|
call give_explicit_poly_and_gaussian(P_new,P_center,p,fact_p,iorder_p,alpha,beta,power_A,power_B,A_center,B_center,dim)
|
||||||
if(fact_p.lt.1d-10)then
|
! if(fact_p.lt.1d-20)then
|
||||||
overlap_x = 0.d0
|
! overlap_x = 0.d0
|
||||||
overlap_y = 0.d0
|
! overlap_y = 0.d0
|
||||||
overlap_z = 0.d0
|
! overlap_z = 0.d0
|
||||||
overlap = 0.d0
|
! overlap = 0.d0
|
||||||
return
|
! return
|
||||||
endif
|
! endif
|
||||||
integer :: nmax
|
integer :: nmax
|
||||||
double precision :: F_integral
|
double precision :: F_integral
|
||||||
nmax = maxval(iorder_p)
|
nmax = maxval(iorder_p)
|
||||||
|
Before Width: | Height: | Size: 2.5 KiB After Width: | Height: | Size: 2.3 KiB |