LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-07-22 18:57:31 +02:00
Code Issues Releases Wiki Activity

Changes in /Hartree_Fock/README.srt

Browse Source
This commit is contained in:
Manu 2014-05-21 22:41:26 +02:00
parent 3b18250977
commit 14c43916ca
10 changed files with 202 additions and 133 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

24
src/AOs/README.rst
View File

@ -50,44 +50,44 @@ 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. .. NEEDED_MODULES file.
`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L21>`_ `ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/&BEGIN_PROVIDER [ double precision, ao_coef, (ao_num_align,ao_prim_num_max) ]/;">`_
Coefficients, exponents and powers of x,y and z Coefficients, exponents and powers of x,y and z
ao_coef(i,j) = coefficient of the jth primitive on the ith ao ao_coef(i,j) = coefficient of the jth primitive on the ith ao
`ao_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L136>`_ `ao_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/BEGIN_PROVIDER [ double precision, ao_coef_transp, (ao_prim_num_max_align,ao_num) ]/;">`_
Transposed ao_coef and ao_expo Transposed ao_coef and ao_expo
`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L20>`_ `ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/&BEGIN_PROVIDER [ double precision, ao_expo, (ao_num_align,ao_prim_num_max) ]/;">`_
Coefficients, exponents and powers of x,y and z Coefficients, exponents and powers of x,y and z
ao_coef(i,j) = coefficient of the jth primitive on the ith ao ao_coef(i,j) = coefficient of the jth primitive on the ith ao
`ao_expo_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L137>`_ `ao_expo_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/&BEGIN_PROVIDER [ double precision, ao_expo_transp, (ao_prim_num_max_align,ao_num) ]/;">`_
Transposed ao_coef and ao_expo Transposed ao_coef and ao_expo
`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L186>`_ `ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/BEGIN_PROVIDER [ integer, ao_nucl, (ao_num)]/;">`_
Index of the nuclei on which the ao is centered Index of the nuclei on which the ao is centered
`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L1>`_ `ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/BEGIN_PROVIDER [ integer, ao_num ]/;">`_
Number of atomic orbitals Number of atomic orbitals
`ao_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L2>`_ `ao_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/&BEGIN_PROVIDER [ integer, ao_num_align ]/;">`_
Number of atomic orbitals Number of atomic orbitals
`ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L96>`_ `ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/BEGIN_PROVIDER [ double precision, ao_overlap, (ao_num_align,ao_num) ]/;">`_
matrix of the overlap for tha AOs matrix of the overlap for tha AOs
S(i,j) = overlap between the ith and the jth atomic basis function S(i,j) = overlap between the ith and the jth atomic basis function
`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L19>`_ `ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/BEGIN_PROVIDER [ integer, ao_power, (ao_num_align,3) ]/;">`_
Coefficients, exponents and powers of x,y and z Coefficients, exponents and powers of x,y and z
ao_coef(i,j) = coefficient of the jth primitive on the ith ao ao_coef(i,j) = coefficient of the jth primitive on the ith ao
`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L154>`_ `ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/BEGIN_PROVIDER [ integer, ao_prim_num, (ao_num_align) ]/;">`_
Number of primitives per atomic orbital Number of primitives per atomic orbital
`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L176>`_ `ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/BEGIN_PROVIDER [ integer, ao_prim_num_max ]/;">`_
Undocumented Undocumented
`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L177>`_ `ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/&BEGIN_PROVIDER [ integer, ao_prim_num_max_align ]/;">`_
Undocumented Undocumented

94
src/BiInts/README.rst
View File

@ -32,162 +32,162 @@ 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. .. NEEDED_MODULES file.
`ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L1>`_ `ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L/double precision function ao_bielec_integral(i,j,k,l)/;">`_
integral of the AO basis <ik|jl> or (ij|kl) integral of the AO basis <ik|jl> or (ij|kl)
i(r1) j(r1) 1/r12 k(r2) l(r2) i(r1) j(r1) 1/r12 k(r2) l(r2)
`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L326>`_ `ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L/BEGIN_PROVIDER [ double precision, ao_bielec_integral_schwartz,(ao_num,ao_num) ]/;">`_
Needed to compuet Schwartz inequalities Needed to compuet Schwartz inequalities
`ao_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L189>`_ `ao_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L/BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]/;">`_
Map of Atomic integrals Map of Atomic integrals
i(r1) j(r2) 1/r12 k(r1) l(r2) i(r1) j(r2) 1/r12 k(r1) l(r2)
`compute_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L148>`_ `compute_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L/subroutine compute_ao_bielec_integrals(j,k,l,sze,buffer_value)/;">`_
Compute AO 1/r12 integrals for all i and fixed j,k,l Compute AO 1/r12 integrals for all i and fixed j,k,l
`eri <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L487>`_ `eri <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L/double precision function ERI(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z)/;">`_
ATOMIC PRIMTIVE bielectronic integral between the 4 primitives :: ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2) primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2) primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2)
primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2) primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2)
`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L352>`_ `general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L/double precision function general_primitive_integral(dim, &>`_
Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L632>`_ `give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L/subroutine give_polynom_mult_center_x(P_center,Q_center,a_x,d_x,p,q,n_pt_in,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,d,n_pt_out)/;">`_
subroutine that returns the explicit polynom in term of the "t" subroutine that returns the explicit polynom in term of the "t"
variable of the following polynomw : variable of the following polynomw :
I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q) I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L576>`_ `i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L/recursive double precision function I_x1_new(a,c,B_10,B_01,B_00,I_0000) result(res)/;">`_
recursive function involved in the bielectronic integral recursive function involved in the bielectronic integral
`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L695>`_ `i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L/subroutine I_x1_pol_mult(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)/;">`_
recursive function involved in the bielectronic integral recursive function involved in the bielectronic integral
`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L815>`_ `i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L/recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)/;">`_
recursive function involved in the bielectronic integral recursive function involved in the bielectronic integral
`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L869>`_ `i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L/recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)/;">`_
recursive function involved in the bielectronic integral recursive function involved in the bielectronic integral
`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L729>`_ `i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L/recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)/;">`_
recursive function involved in the bielectronic integral recursive function involved in the bielectronic integral
`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L599>`_ `i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L/recursive double precision function I_x2_new(c,B_10,B_01,B_00,I_0000) result(res)/;">`_
recursive function involved in the bielectronic integral recursive function involved in the bielectronic integral
`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L931>`_ `i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L/recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)/;">`_
recursive function involved in the bielectronic integral recursive function involved in the bielectronic integral
`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L531>`_ `integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L/subroutine integrale_new(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt)/;">`_
calculate the integral of the polynom :: calculate the integral of the polynom ::
I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q) I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)
between ( 0 ; 1) between ( 0 ; 1)
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L618>`_ `n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L/integer function n_pt_sup(a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z)/;">`_
Returns the upper boundary of the degree of the polynom involved in the Returns the upper boundary of the degree of the polynom involved in the
bielctronic integral : bielctronic integral :
Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z) Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z)
`gauleg <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/gauss_legendre.irp.f#L20>`_ `gauleg <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/gauss_legendre.irp.f#L/subroutine gauleg(x1,x2,x,w,n)/;">`_
Gauss-Legendre Gauss-Legendre
`gauleg_t2 <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/gauss_legendre.irp.f#L1>`_ `gauleg_t2 <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/gauss_legendre.irp.f#L/BEGIN_PROVIDER [ double precision, gauleg_t2, (n_pt_max_integrals,n_pt_max_integrals/2) ]/;">`_
t_w(i,1,k) = w(i) t_w(i,1,k) = w(i)
t_w(i,2,k) = t(i) t_w(i,2,k) = t(i)
`gauleg_w <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/gauss_legendre.irp.f#L2>`_ `gauleg_w <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/gauss_legendre.irp.f#L/&BEGIN_PROVIDER [ double precision, gauleg_w, (n_pt_max_integrals,n_pt_max_integrals/2) ]/;">`_
t_w(i,1,k) = w(i) t_w(i,1,k) = w(i)
t_w(i,2,k) = t(i) t_w(i,2,k) = t(i)
`ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L6>`_ `ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L/BEGIN_PROVIDER [ type(map_type), ao_integrals_map ]/;">`_
AO integrals AO integrals
`bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L17>`_ `bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L/subroutine bielec_integrals_index(i,j,k,l,i1)/;">`_
Undocumented Undocumented
`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L128>`_ `clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L/subroutine clear_ao_map/;">`_
Frees the memory of the AO map Frees the memory of the AO map
`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L243>`_ `clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L/subroutine clear_mo_map/;">`_
Frees the memory of the MO map Frees the memory of the MO map
`get_ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L33>`_ `get_ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L/double precision function get_ao_bielec_integral(i,j,k,l,map)/;">`_
Gets one AO bi-electronic integral from the AO map Gets one AO bi-electronic integral from the AO map
`get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L51>`_ `get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L/subroutine get_ao_bielec_integrals(j,k,l,sze,out_val)/;">`_
Gets multiple AO bi-electronic integral from the AO map . Gets multiple AO bi-electronic integral from the AO map .
All i are retrieved for j,k,l fixed. All i are retrieved for j,k,l fixed.
`get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L84>`_ `get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L/subroutine get_ao_bielec_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)/;">`_
Gets multiple AO bi-electronic integral from the AO map . Gets multiple AO bi-electronic integral from the AO map .
All non-zero i are retrieved for j,k,l fixed. All non-zero i are retrieved for j,k,l fixed.
`get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L120>`_ `get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L/integer*8 function get_ao_map_size()/;">`_
Returns the number of elements in the AO map Returns the number of elements in the AO map
`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L184>`_ `get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L/double precision function get_mo_bielec_integral(i,j,k,l,map)/;">`_
Returns one integral <ij|kl> in the MO basis Returns one integral <ij|kl> in the MO basis
`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L213>`_ `get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L/subroutine get_mo_bielec_integrals(j,k,l,sze,out_val,map)/;">`_
Returns multiple integrals <ij|kl> in the MO basis, all Returns multiple integrals <ij|kl> in the MO basis, all
i for j,k,l fixed. i for j,k,l fixed.
`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L235>`_ `get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L/integer*8 function get_mo_map_size()/;">`_
Return the number of elements in the MO map Return the number of elements in the MO map
`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L153>`_ `insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L/subroutine insert_into_ao_integrals_map(n_integrals, &>`_
Create new entry into AO map Create new entry into AO map
`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L168>`_ `insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L/subroutine insert_into_mo_integrals_map(n_integrals, &>`_
Create new entry into MO map, or accumulate in an existing entry Create new entry into MO map, or accumulate in an existing entry
`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L201>`_ `mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L/double precision function mo_bielec_integral(i,j,k,l)/;">`_
Returns one integral <ij|kl> in the MO basis Returns one integral <ij|kl> in the MO basis
`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L142>`_ `mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L/BEGIN_PROVIDER [ type(map_type), mo_integrals_map ]/;">`_
MO integrals MO integrals
`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L40>`_ `add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L/subroutine add_integrals_to_map(mask_ijkl)/;">`_
Adds integrals to tha MO map according to some bitmask Adds integrals to tha MO map according to some bitmask
`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L296>`_ `mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L/BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj, (mo_tot_num_align,mo_tot_num) ]/;">`_
Transform Bi-electronic integrals <ij|ij> and <ij|ji> Transform Bi-electronic integrals <ij|ij> and <ij|ji>
`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L298>`_ `mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L/&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_anti, (mo_tot_num_align,mo_tot_num) ]/;">`_
Transform Bi-electronic integrals <ij|ij> and <ij|ji> Transform Bi-electronic integrals <ij|ij> and <ij|ji>
`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L297>`_ `mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L/&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_exchange, (mo_tot_num_align,mo_tot_num) ]/;">`_
Transform Bi-electronic integrals <ij|ij> and <ij|ji> Transform Bi-electronic integrals <ij|ij> and <ij|ji>
`mo_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L21>`_ `mo_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L/BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ]/;">`_
If True, the map of MO bielectronic integrals is provided If True, the map of MO bielectronic integrals is provided
`mo_bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L1>`_ `mo_bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L/subroutine mo_bielec_integrals_index(i,j,k,l,i1)/;">`_
Computes an unique index for i,j,k,l integrals Computes an unique index for i,j,k,l integrals
`ao_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L73>`_ `ao_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L/BEGIN_PROVIDER [ double precision, ao_integrals_threshold ]/;">`_
If <pq|rs> < ao_integrals_threshold, <pq|rs> = 0 If <pq|rs> < ao_integrals_threshold, <pq|rs> = 0
`do_direct_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L111>`_ `do_direct_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L/BEGIN_PROVIDER [ logical, do_direct_integrals ]/;">`_
If True, compute integrals on the fly If True, compute integrals on the fly
`mo_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L92>`_ `mo_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L/BEGIN_PROVIDER [ double precision, mo_integrals_threshold ]/;">`_
If <ij|kl> < mo_integrals_threshold, <ij|kl> = 0 If <ij|kl> < mo_integrals_threshold, <ij|kl> = 0
`read_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L55>`_ `read_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L/BEGIN_PROVIDER [ logical, read_ao_integrals ]/;">`_
If true, read AO integrals in EZFIO If true, read AO integrals in EZFIO
`read_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L37>`_ `read_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L/BEGIN_PROVIDER [ logical, read_mo_integrals ]/;">`_
If true, read MO integrals in EZFIO If true, read MO integrals in EZFIO
`write_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L19>`_ `write_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L/BEGIN_PROVIDER [ logical, write_ao_integrals ]/;">`_
If true, write AO integrals in EZFIO If true, write AO integrals in EZFIO
`write_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L1>`_ `write_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L/BEGIN_PROVIDER [ logical, write_mo_integrals ]/;">`_
If true, write MO integrals in EZFIO If true, write MO integrals in EZFIO

6
src/Bitmask/bitmasks_routines.irp.f
View File

@ -119,9 +119,9 @@ subroutine debug_det(string,Nint)
integer, intent(in) :: Nint integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: string(Nint,2) integer(bit_kind), intent(in) :: string(Nint,2)
character*(512) :: output(2) character*(512) :: output(2)
call bitstring_to_hexa( output(1), string(1,1), Nint ) ! call bitstring_to_hexa( output(1), string(1,1), Nint )
call bitstring_to_hexa( output(2), string(1,2), Nint ) ! call bitstring_to_hexa( output(2), string(1,2), Nint )
print *, trim(output(1)) , '|', trim(output(2)) ! print *, trim(output(1)) , '|', trim(output(2))
call bitstring_to_str( output(1), string(1,1), N_int ) call bitstring_to_str( output(1), string(1,1), N_int )
call bitstring_to_str( output(2), string(1,2), N_int ) call bitstring_to_str( output(2), string(1,2), N_int )

36
src/CISD/README.rst
View File

@ -30,7 +30,41 @@ Documentation
Calls H_apply on the HF determinant and selects all connected single and double Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). excitations (of the same symmetry).
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/cisd.irp.f#L/subroutine cisd/;">`_ `cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/SC2.irp.f#L/subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint)/;">`_
CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
Initial guess vectors are not necessarily orthonormal
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/SC2.irp.f#L/subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint)/;">`_
Davidson diagonalization with specific diagonal elements of the H matrix
.br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
Initial guess vectors are not necessarily orthonormal
`repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/SC2.irp.f#L/subroutine repeat_excitation(key_in,key_1,key_2,i_ok,Nint)/;">`_
Undocumented Undocumented

27
src/CISD/SC2.irp.f
View File

@ -36,6 +36,7 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint)
double precision :: hij_elec, e_corr_double,e_corr,diag_h_mat_elem,inv_c0 double precision :: hij_elec, e_corr_double,e_corr,diag_h_mat_elem,inv_c0
double precision :: e_corr_array(sze),H_jj_ref(sze),H_jj_dressed(sze),hij_double(sze) double precision :: e_corr_array(sze),H_jj_ref(sze),H_jj_dressed(sze),hij_double(sze)
double precision :: e_corr_double_before,accu,cpu_2,cpu_1 double precision :: e_corr_double_before,accu,cpu_2,cpu_1
integer :: degree_exc(sze)
integer :: i_ok integer :: i_ok
!$OMP PARALLEL DEFAULT(NONE) & !$OMP PARALLEL DEFAULT(NONE) &
@ -55,6 +56,7 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint)
e_corr_double = 0.d0 e_corr_double = 0.d0
do i = 1, sze do i = 1, sze
call get_excitation_degree(ref_bitmask,dets_in(1,1,i),degree,Nint) call get_excitation_degree(ref_bitmask,dets_in(1,1,i),degree,Nint)
degree_exc(i) = degree
if(degree==0)then if(degree==0)then
index_hf=i index_hf=i
else if (degree == 2)then else if (degree == 2)then
@ -78,9 +80,6 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint)
enddo enddo
e_corr = e_corr * inv_c0 e_corr = e_corr * inv_c0
e_corr_double = e_corr_double * inv_c0 e_corr_double = e_corr_double * inv_c0
print*, 'E_corr = ',e_corr
print*, 'E_corr_double = ', e_corr_double
converged = .False. converged = .False.
e_corr_double_before = e_corr_double e_corr_double_before = e_corr_double
iter = 0 iter = 0
@ -93,19 +92,24 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint)
H_jj_dressed(i) = H_jj_ref(i) H_jj_dressed(i) = H_jj_ref(i)
if (i==index_hf)cycle if (i==index_hf)cycle
accu = 0.d0 accu = 0.d0
do j=1,N_double if(degree_exc(i)==1)then
call repeat_excitation(dets_in(1,1,i),ref_bitmask,dets_in(1,1,index_double(j)),i_ok,Nint) do j=1,N_double
if (i_ok==1)cycle! you check if the excitation is possible call get_excitation_degree(dets_in(1,1,i),dets_in(1,1,index_double(j)),degree,N_int)
accu += e_corr_array(j) if (degree<=2)cycle
enddo accu += e_corr_array(j)
enddo
else
do j=1,N_double
call get_excitation_degree(dets_in(1,1,i),dets_in(1,1,index_double(j)),degree,N_int)
if (degree<=3)cycle
accu += e_corr_array(j)
enddo
endif
H_jj_dressed(i) += accu H_jj_dressed(i) += accu
enddo enddo
call cpu_time(cpu_2) call cpu_time(cpu_2)
print*,'time for the excitations = ',cpu_2 - cpu_1 print*,'time for the excitations = ',cpu_2 - cpu_1
print*,H_jj_ref(1),H_jj_ref(2)
print*,H_jj_dressed(1),H_jj_dressed(2)
print*,u_in(index_hf,1),u_in(index_double(1),1)
call davidson_diag_hjj(dets_in,u_in,H_jj_dressed,energies,dim_in,sze,N_st,Nint) call davidson_diag_hjj(dets_in,u_in,H_jj_dressed,energies,dim_in,sze,N_st,Nint)
print*,u_in(index_hf,1),u_in(index_double(1),1) print*,u_in(index_hf,1),u_in(index_double(1),1)
e_corr_double = 0.d0 e_corr_double = 0.d0
@ -418,4 +422,3 @@ subroutine repeat_excitation(key_in,key_1,key_2,i_ok,Nint)
return return
endif endif
end end

20
src/CISD/cisd.irp.f
View File

@ -5,18 +5,31 @@ program cisd
PROVIDE ref_bitmask_energy PROVIDE ref_bitmask_energy
double precision :: pt2(10), norm_pert(10), H_pert_diag double precision :: pt2(10), norm_pert(10), H_pert_diag
double precision,allocatable :: H_jj(:)
double precision :: diag_h_mat_elem
integer,allocatable :: iorder(:)
N_states = 3 N_states = 6
touch N_states touch N_states
call H_apply_cisd call H_apply_cisd
allocate(eigvalues(n_states),eigvectors(n_det,n_states)) allocate(eigvalues(n_states),eigvectors(n_det,n_states))
print *, 'N_det = ', N_det print *, 'N_det = ', N_det
print *, 'N_states = ', N_states print *, 'N_states = ', N_states
psi_coef = - 1.d-4 psi_coef = - 1.d-4
allocate(H_jj(n_det),iorder(n_det))
do i = 1, N_det
H_jj(i) = diag_h_mat_elem(psi_det(1,1,i),N_int)
iorder(i) = i
enddo
call dsort(H_jj,iorder,n_det)
do k=1,N_states do k=1,N_states
psi_coef(k,k) = 1.d0 psi_coef(iorder(k),k) = 1.d0
enddo enddo
call davidson_diag(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int) call davidson_diag(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int)
do i = 1, N_states
print*,'eigvalues(i) = ',eigvalues(i)
enddo
print *, '---' print *, '---'
print *, 'HF:', HF_energy print *, 'HF:', HF_energy
@ -26,5 +39,8 @@ program cisd
print *, 'E_corr = ',eigvalues(i) - ref_bitmask_energy print *, 'E_corr = ',eigvalues(i) - ref_bitmask_energy
enddo enddo
call CISD_SC2(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int) call CISD_SC2(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int)
do i = 1, N_states
print*,'eigvalues(i) = ',eigvalues(i)
enddo
deallocate(eigvalues,eigvectors) deallocate(eigvalues,eigvectors)
end end

3
src/Hartree_Fock/README.rst
View File

@ -81,9 +81,6 @@ Documentation
`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L/&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num_align,mo_tot_num) ]/;">`_ `eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L/&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num_align,mo_tot_num) ]/;">`_
Diagonal Fock matrix in the MO basis Diagonal Fock matrix in the MO basis
`scf_iteration <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/mo_SCF_iterations.irp.f#L/subroutine scf_iteration/;">`_
Undocumented
`do_diis <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L/BEGIN_PROVIDER [ logical, do_DIIS ]/;">`_ `do_diis <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L/BEGIN_PROVIDER [ logical, do_DIIS ]/;">`_
If True, compute integrals on the fly If True, compute integrals on the fly

24
src/Nuclei/README.rst
View File

@ -22,50 +22,50 @@ 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. .. NEEDED_MODULES file.
`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L23>`_ `nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/BEGIN_PROVIDER [ double precision, nucl_charge, (nucl_num) ]/;">`_
Nuclear charges Nuclear charges
`nucl_coord <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L55>`_ `nucl_coord <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num_aligned,3) ]/;">`_
Nuclear coordinates in the format (:, {x,y,z}) Nuclear coordinates in the format (:, {x,y,z})
`nucl_coord_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L110>`_ `nucl_coord_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/BEGIN_PROVIDER [ double precision, nucl_coord_transp, (3,nucl_num) ]/;">`_
Transposed array of nucl_coord Transposed array of nucl_coord
`nucl_dist <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L129>`_ `nucl_dist <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/&BEGIN_PROVIDER [ double precision, nucl_dist, (nucl_num_aligned,nucl_num) ]/;">`_
nucl_dist : Nucleus-nucleus distances nucl_dist : Nucleus-nucleus distances
nucl_dist_2 : Nucleus-nucleus distances squared nucl_dist_2 : Nucleus-nucleus distances squared
nucl_dist_vec : Nucleus-nucleus distances vectors nucl_dist_vec : Nucleus-nucleus distances vectors
`nucl_dist_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L125>`_ `nucl_dist_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/BEGIN_PROVIDER [ double precision, nucl_dist_2, (nucl_num_aligned,nucl_num) ]/;">`_
nucl_dist : Nucleus-nucleus distances nucl_dist : Nucleus-nucleus distances
nucl_dist_2 : Nucleus-nucleus distances squared nucl_dist_2 : Nucleus-nucleus distances squared
nucl_dist_vec : Nucleus-nucleus distances vectors nucl_dist_vec : Nucleus-nucleus distances vectors
`nucl_dist_vec_x <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L126>`_ `nucl_dist_vec_x <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/&BEGIN_PROVIDER [ double precision, nucl_dist_vec_x, (nucl_num_aligned,nucl_num) ]/;">`_
nucl_dist : Nucleus-nucleus distances nucl_dist : Nucleus-nucleus distances
nucl_dist_2 : Nucleus-nucleus distances squared nucl_dist_2 : Nucleus-nucleus distances squared
nucl_dist_vec : Nucleus-nucleus distances vectors nucl_dist_vec : Nucleus-nucleus distances vectors
`nucl_dist_vec_y <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L127>`_ `nucl_dist_vec_y <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/&BEGIN_PROVIDER [ double precision, nucl_dist_vec_y, (nucl_num_aligned,nucl_num) ]/;">`_
nucl_dist : Nucleus-nucleus distances nucl_dist : Nucleus-nucleus distances
nucl_dist_2 : Nucleus-nucleus distances squared nucl_dist_2 : Nucleus-nucleus distances squared
nucl_dist_vec : Nucleus-nucleus distances vectors nucl_dist_vec : Nucleus-nucleus distances vectors
`nucl_dist_vec_z <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L128>`_ `nucl_dist_vec_z <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/&BEGIN_PROVIDER [ double precision, nucl_dist_vec_z, (nucl_num_aligned,nucl_num) ]/;">`_
nucl_dist : Nucleus-nucleus distances nucl_dist : Nucleus-nucleus distances
nucl_dist_2 : Nucleus-nucleus distances squared nucl_dist_2 : Nucleus-nucleus distances squared
nucl_dist_vec : Nucleus-nucleus distances vectors nucl_dist_vec : Nucleus-nucleus distances vectors
`nucl_label <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L41>`_ `nucl_label <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/BEGIN_PROVIDER [ character*(32), nucl_label, (nucl_num) ]/;">`_
Nuclear labels Nuclear labels
`nucl_num <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L1>`_ `nucl_num <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/BEGIN_PROVIDER [ integer, nucl_num ]/;">`_
Number of nuclei Number of nuclei
`nucl_num_aligned <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L2>`_ `nucl_num_aligned <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/&BEGIN_PROVIDER [ integer, nucl_num_aligned ]/;">`_
Number of nuclei Number of nuclei
`nuclear_repulsion <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L171>`_ `nuclear_repulsion <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/BEGIN_PROVIDER [ double precision, nuclear_repulsion ]/;">`_
Nuclear repulsion energy Nuclear repulsion energy

99
src/Utils/README.rst
View File

@ -10,42 +10,63 @@ 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. .. NEEDED_MODULES file.
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L146>`_ `apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L/subroutine apply_rotation(A,LDA,R,LDR,B,LDB,m,n)/;">`_
Apply the rotation found by find_rotation Apply the rotation found by find_rotation
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L127>`_ `find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L/subroutine find_rotation(A,LDA,B,m,C,n)/;">`_
Find A.C = B Find A.C = B
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L73>`_ `get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L/subroutine get_pseudo_inverse(A,m,n,C,LDA)/;">`_
Find C = A^-1 Find C = A^-1
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L158>`_ `lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L/subroutine lapack_diag(eigvalues,eigvectors,H,nmax,n)/;">`_
Diagonalize matrix H Diagonalize matrix H
.br
H is untouched between input and ouptut
.br
eigevalues(i) = ith lowest eigenvalue of the H matrix
.br
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
.br
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L1>`_ `ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L/subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)/;">`_
Compute U.S^-1/2 canonical orthogonalization Compute C_new=C_old.S^-1/2 canonical orthogonalization.
.br
overlap : overlap matrix
.br
LDA : leftmost dimension of overlap array
.br
N : Overlap matrix is NxN (array is (LDA,N) )
.br
C : Coefficients of the vectors to orthogonalize. On exit,
orthogonal vectors
.br
LDC : leftmost dimension of C
.br
m : Coefficients matrix is MxN, ( array is (LDC,N) )
.br
`add_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L243>`_ `add_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/subroutine add_poly(b,nb,c,nc,d,nd)/;">`_
Add two polynomials Add two polynomials
D(t) =! D(t) +( B(t)+C(t)) D(t) =! D(t) +( B(t)+C(t))
`add_poly_multiply <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L271>`_ `add_poly_multiply <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/subroutine add_poly_multiply(b,nb,cst,d,nd)/;">`_
Add a polynomial multiplied by a constant Add a polynomial multiplied by a constant
D(t) =! D(t) +( cst * B(t)) D(t) =! D(t) +( cst * B(t))
`f_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L345>`_ `f_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/double precision function F_integral(n,p)/;">`_
function that calculates the following integral function that calculates the following integral
\int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx \int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx
`gaussian_product <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L121>`_ `gaussian_product <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/subroutine gaussian_product(a,xa,b,xb,k,p,xp)/;">`_
Gaussian product in 1D. Gaussian product in 1D.
e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2} e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
`gaussian_product_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L163>`_ `gaussian_product_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/subroutine gaussian_product_x(a,xa,b,xb,k,p,xp)/;">`_
Gaussian product in 1D. Gaussian product in 1D.
e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2} e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
`give_explicit_poly_and_gaussian <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L46>`_ `give_explicit_poly_and_gaussian <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,beta,a,b,A_center,B_center,dim)/;">`_
Transforms the product of Transforms the product of
(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta) (x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta)
into into
@ -53,105 +74,103 @@ Documentation
* [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 ) * [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 )
* [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 ) * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
`give_explicit_poly_and_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L1>`_ `give_explicit_poly_and_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/subroutine give_explicit_poly_and_gaussian_x(P_new,P_center,p,fact_k,iorder,alpha,beta,a,b,A_center,B_center,dim)/;">`_
Transform the product of Transform the product of
(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta) (x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta)
into into
fact_k (x-x_P)^iorder(1) (y-y_P)^iorder(2) (z-z_P)^iorder(3) exp(-p(r-P)^2) fact_k (x-x_P)^iorder(1) (y-y_P)^iorder(2) (z-z_P)^iorder(3) exp(-p(r-P)^2)
`hermite <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L468>`_ `hermite <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/double precision function hermite(n,x)/;">`_
Hermite polynomial Hermite polynomial
`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L201>`_ `multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/subroutine multiply_poly(b,nb,c,nc,d,nd)/;">`_
Multiply two polynomials Multiply two polynomials
D(t) =! D(t) +( B(t)*C(t)) D(t) =! D(t) +( B(t)*C(t))
`recentered_poly2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L300>`_ `recentered_poly2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/subroutine recentered_poly2(P_new,x_A,x_P,a,P_new2,x_B,x_Q,b)/;">`_
Recenter two polynomials Recenter two polynomials
`rint <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L373>`_ `rint <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/double precision function rint(n,rho)/;">`_
.. math:: .. math::
.br .br
\int_0^1 dx \exp(-p x^2) x^n \int_0^1 dx \exp(-p x^2) x^n
.br .br
`rint1 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L524>`_ `rint1 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/double precision function rint1(n,rho)/;">`_
Standard version of rint Standard version of rint
`rint_large_n <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L493>`_ `rint_large_n <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/double precision function rint_large_n(n,rho)/;">`_
Version of rint for large values of n Version of rint for large values of n
`rint_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L417>`_ `rint_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/double precision function rint_sum(n_pt_out,rho,d1)/;">`_
Needed for the calculation of two-electron integrals. Needed for the calculation of two-electron integrals.
`overlap_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L1>`_ `overlap_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L/double precision function overlap_gaussian_x(A_center,B_center,alpha,beta,power_A,power_B,dim)/;">`_
.. math:: .. math::
.br .br
\sum_{-infty}^{+infty} (x-A_x)^ax (x-B_x)^bx exp(-alpha(x-A_x)^2) exp(-beta(x-B_X)^2) dx \sum_{-infty}^{+infty} (x-A_x)^ax (x-B_x)^bx exp(-alpha(x-A_x)^2) exp(-beta(x-B_X)^2) dx
.br .br
`overlap_gaussian_xyz <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L37>`_ `overlap_gaussian_xyz <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L/subroutine overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,&>`_
.. math:: .. math::
.br .br
S_x = \int (x-A_x)^{a_x} exp(-\alpha(x-A_x)^2) (x-B_x)^{b_x} exp(-beta(x-B_x)^2) dx \\ S_x = \int (x-A_x)^{a_x} exp(-\alpha(x-A_x)^2) (x-B_x)^{b_x} exp(-beta(x-B_x)^2) dx \\
S = S_x S_y S_z S = S_x S_y S_z
.br .br
`overlap_x_abs <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L99>`_ `overlap_x_abs <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L/subroutine overlap_x_abs(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,lower_exp_val,dx,nx)/;">`_
.. math :: .. math ::
.br .br
\int_{-infty}^{+infty} (x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) dx \int_{-infty}^{+infty} (x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) dx
.br .br
`align_double <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L65>`_ `align_double <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/integer function align_double(n)/;">`_
Compute 1st dimension such that it is aligned for vectorization. Compute 1st dimension such that it is aligned for vectorization.
`all_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L1>`_ `all_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/BEGIN_PROVIDER [ logical, all_utils ]/;">`_
Dummy provider to provide all utils Dummy provider to provide all utils
`binom <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L47>`_ `binom <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/BEGIN_PROVIDER [ double precision, binom, (0:20,0:20) ]/;">`_
Binomial coefficients Binomial coefficients
`binom_func <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L16>`_ `binom_func <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/double precision function binom_func(i,j)/;">`_
.. math :: .. math ::
.br .br
\frac{i!}{j!(i-j)!} \frac{i!}{j!(i-j)!}
.br .br
`binom_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L48>`_ `binom_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/&BEGIN_PROVIDER [ double precision, binom_transp, (0:20,0:20) ]/;">`_
Binomial coefficients Binomial coefficients
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L124>`_ `dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/double precision function dble_fact(n) result(fact2)/;">`_
n!! n!!
`fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L80>`_ `fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/double precision function fact(n)/;">`_
n! n!
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L112>`_ `fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/BEGIN_PROVIDER [ double precision, fact_inv, (128) ]/;">`_
1/n! 1/n!
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L171>`_ `inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/BEGIN_PROVIDER [ double precision, inv_int, (128) ]/;">`_
1/i 1/i
`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L272>`_ `normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/subroutine normalize(u,sze)/;">`_
Normalizes vector u Normalizes vector u
u is expected to be aligned in memory. u is expected to be aligned in memory.
`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L197>`_ `nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/BEGIN_PROVIDER [ integer, nproc ]/;">`_
Number of current OpenMP threads Number of current OpenMP threads
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L244>`_ `u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/double precision function u_dot_u(u,sze)/;">`_
Compute <u|u> Compute <u|u>
u is expected to be aligned in memory.
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L213>`_ `u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/double precision function u_dot_v(u,v,sze)/;">`_
Compute <u|v> Compute <u|v>
u and v are expected to be aligned in memory.
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L182>`_ `wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/subroutine wall_time(t)/;">`_
The equivalent of cpu_time, but for the wall time. The equivalent of cpu_time, but for the wall time.
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L157>`_ `write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/subroutine write_git_log(iunit)/;">`_
Write the last git commit in file iunit. Write the last git commit in file iunit.

2
src/Utils/util.irp.f
View File

@ -174,7 +174,7 @@ BEGIN_PROVIDER [ double precision, inv_int, (128) ]
! 1/i ! 1/i
END_DOC END_DOC
integer :: i integer :: i
do i=1,size(inv_int) do i=1,128
inv_int(i) = 1.d0/dble(i) inv_int(i) = 1.d0/dble(i)
enddo enddo
END_PROVIDER END_PROVIDER