mirror of
https://github.com/LCPQ/quantum_package
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Updated documentation
This commit is contained in:
parent
b02cfe8dc3
commit
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@ -148,7 +148,7 @@ def update_documentation(data):
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# Search for the documentation in the IRPF90_man directory
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for item in tmp :
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item, _, line = item.split('\t')
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item, _, line = item.strip().split('\t')
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doc = extract_doc(item)
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items.append( (item, filename, doc, line) )
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@ -1 +1,2 @@
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Ezfio_files Nuclei Utils
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Ezfio_files Nuclei Output Utils
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@ -41,6 +41,7 @@ Needed Modules
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* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
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* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
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* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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Documentation
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@ -49,55 +50,43 @@ Documentation
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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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`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) ]/;"
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>`_
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coefficient of the primitives on the AO basis
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`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L21>`_
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Coefficients, exponents and powers of x,y and z
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ao_coef(i,j) = coefficient of the jth primitive on the ith ao
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`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) ]/;"
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>`_
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`ao_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L136>`_
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Transposed ao_coef and ao_expo
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`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) ]/;"
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>`_
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coefficient of the primitives on the AO basis
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`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L20>`_
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Coefficients, exponents and powers of x,y and z
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ao_coef(i,j) = coefficient of the jth primitive on the ith ao
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`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) ]/;"
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>`_
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`ao_expo_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L137>`_
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Transposed ao_coef and ao_expo
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`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/BEGIN_PROVIDER [ integer, ao_nucl, (ao_num)]/;"
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>`_
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`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L186>`_
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Index of the nuclei on which the ao is centered
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`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/BEGIN_PROVIDER [ integer, ao_num ]/;"
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>`_
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`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L1>`_
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Number of atomic orbitals
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`ao_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/&BEGIN_PROVIDER [ integer, ao_num_align ]/;"
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>`_
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`ao_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L2>`_
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Number of atomic orbitals
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`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) ]/;"
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>`_
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`ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L96>`_
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matrix of the overlap for tha AOs
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S(i,j) = overlap between the ith and the jth atomic basis function
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`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) ]/;"
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>`_
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coefficient of the primitives on the AO basis
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`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L19>`_
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Coefficients, exponents and powers of x,y and z
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ao_coef(i,j) = coefficient of the jth primitive on the ith ao
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`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) ]/;"
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>`_
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`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L154>`_
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Number of primitives per atomic orbital
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`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 ]/;"
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>`_
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`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L176>`_
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None
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`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 ]/;"
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>`_
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`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L177>`_
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None
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@ -32,204 +32,161 @@ Documentation
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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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`ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L1
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>`_
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`ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L1>`_
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integral of the AO basis <ik|jl> or (ij|kl)
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i(r1) j(r1) 1/r12 k(r2) l(r2)
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`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L331
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>`_
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`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L326>`_
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Needed to compuet Schwartz inequalities
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`ao_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L192
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>`_
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`ao_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L189>`_
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Map of Atomic integrals
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i(r1) j(r2) 1/r12 k(r1) l(r2)
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`compute_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L148
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>`_
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`compute_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L148>`_
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Compute AO 1/r12 integrals for all i and fixed j,k,l
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`eri <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L492
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>`_
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`eri <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L487>`_
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ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
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primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
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primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
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primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2)
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primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2)
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`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L357
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>`_
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`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L352>`_
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Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
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`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L637
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>`_
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`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L632>`_
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subroutine that returns the explicit polynom in term of the "t"
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variable of the following polynomw :
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I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
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`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L581
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>`_
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`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L576>`_
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recursive function involved in the bielectronic integral
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`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L700
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>`_
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`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L695>`_
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recursive function involved in the bielectronic integral
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`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L820
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>`_
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`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L815>`_
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recursive function involved in the bielectronic integral
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`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L874
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>`_
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`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L869>`_
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recursive function involved in the bielectronic integral
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`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L734
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>`_
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`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L729>`_
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recursive function involved in the bielectronic integral
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`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L604
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>`_
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`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L599>`_
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recursive function involved in the bielectronic integral
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`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L936
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>`_
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`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L931>`_
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recursive function involved in the bielectronic integral
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`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L536
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>`_
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`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L531>`_
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calculate the integral of the polynom ::
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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)
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between ( 0 ; 1)
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`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L623
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>`_
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`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L618>`_
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Returns the upper boundary of the degree of the polynom involved in the
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bielctronic integral :
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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)
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`gauleg <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/gauss_legendre.irp.f#L20
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>`_
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`gauleg <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/gauss_legendre.irp.f#L20>`_
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Gauss-Legendre
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`gauleg_t2 <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/gauss_legendre.irp.f#L1
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>`_
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`gauleg_t2 <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/gauss_legendre.irp.f#L1>`_
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t_w(i,1,k) = w(i)
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t_w(i,2,k) = t(i)
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`gauleg_w <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/gauss_legendre.irp.f#L2
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>`_
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`gauleg_w <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/gauss_legendre.irp.f#L2>`_
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t_w(i,1,k) = w(i)
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t_w(i,2,k) = t(i)
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`ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L6
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>`_
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`ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L6>`_
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AO integrals
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`bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L17
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>`_
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`bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L17>`_
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None
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`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L128
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>`_
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`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L128>`_
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Frees the memory of the AO map
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`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L243
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>`_
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`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L243>`_
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Frees the memory of the MO map
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`get_ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L33
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>`_
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`get_ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L33>`_
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Gets one AO bi-electronic integral from the AO map
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`get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L51
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>`_
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`get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L51>`_
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Gets multiple AO bi-electronic integral from the AO map .
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All i are retrieved for j,k,l fixed.
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`get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L84
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>`_
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`get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L84>`_
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Gets multiple AO bi-electronic integral from the AO map .
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All non-zero i are retrieved for j,k,l fixed.
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`get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L120
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>`_
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`get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L120>`_
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Returns the number of elements in the AO map
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`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L184
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>`_
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`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L184>`_
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Returns one integral <ij|kl> in the MO basis
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`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L213
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>`_
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`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L213>`_
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Returns multiple integrals <ij|kl> in the MO basis, all
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i for j,k,l fixed.
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`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L235
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>`_
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`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L235>`_
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Return the number of elements in the MO map
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`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L153
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>`_
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`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L153>`_
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Create new entry into AO map
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`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L168
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>`_
|
||||
`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L168>`_
|
||||
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#L201>`_
|
||||
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#L142>`_
|
||||
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#L40>`_
|
||||
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#L300
|
||||
>`_
|
||||
`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L296>`_
|
||||
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#L302
|
||||
>`_
|
||||
`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L298>`_
|
||||
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#L301
|
||||
>`_
|
||||
`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L297>`_
|
||||
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#L21>`_
|
||||
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#L1>`_
|
||||
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#L73>`_
|
||||
If <pq|rs> < ao_integrals_threshold, <pq|rs> = 0
|
||||
|
||||
`mo_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L92
|
||||
>`_
|
||||
`do_direct_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L111>`_
|
||||
If True, compute integrals on the fly
|
||||
|
||||
`mo_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L92>`_
|
||||
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#L55>`_
|
||||
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#L37>`_
|
||||
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#L19>`_
|
||||
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#L1>`_
|
||||
If true, write MO integrals in EZFIO
|
||||
|
||||
|
||||
|
||||
@ -54,36 +54,30 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`full_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int,4) ]/;"
|
||||
>`_
|
||||
`full_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L12>`_
|
||||
Bitmask to include all possible MOs
|
||||
|
||||
`hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask, (N_int,2)]/;"
|
||||
>`_
|
||||
`hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L32>`_
|
||||
Hartree Fock bit mask
|
||||
|
||||
`n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L/BEGIN_PROVIDER [ integer, N_int ]/;"
|
||||
>`_
|
||||
`n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L3>`_
|
||||
Number of 64-bit integers needed to represent determinants as binary strings
|
||||
|
||||
`ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask, (N_int,2)]/;"
|
||||
>`_
|
||||
`ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L50>`_
|
||||
Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
|
||||
|
||||
`bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L/subroutine bitstring_to_hexa( output, string, Nint )/;"
|
||||
>`_
|
||||
`bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L95>`_
|
||||
Transform a bit string to a string in hexadecimal format for printing
|
||||
|
||||
`bitstring_to_list <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L/subroutine bitstring_to_list( string, list, n_elements, Nint)/;"
|
||||
>`_
|
||||
`bitstring_to_list <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L1>`_
|
||||
Gives the inidices(+1) of the bits set to 1 in the bit string
|
||||
|
||||
`bitstring_to_str <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L/subroutine bitstring_to_str( output, string, Nint )/;"
|
||||
>`_
|
||||
`bitstring_to_str <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L62>`_
|
||||
Transform a bit string to a string for printing
|
||||
|
||||
`list_to_bitstring <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L/subroutine list_to_bitstring( string, list, n_elements, Nint)/;"
|
||||
>`_
|
||||
`debug_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L117>`_
|
||||
None
|
||||
`list_to_bitstring <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L29>`_
|
||||
return the physical string "string(N_int,2)" from the array of occupations "list(N_int*bit_kind_size,2)
|
||||
list
|
||||
<== ipos ==>
|
||||
|
||||
@ -23,5 +23,14 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`fill_h_apply_buffer_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f#L6>`_
|
||||
Fill the H_apply buffer with determiants for CISD
|
||||
|
||||
`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f#L43>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry).
|
||||
|
||||
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/cisd.irp.f#L1>`_
|
||||
None
|
||||
|
||||
|
||||
|
||||
31
src/DensityMatrix/README.rst
Normal file
31
src/DensityMatrix/README.rst
Normal file
@ -0,0 +1,31 @@
|
||||
====================
|
||||
DensityMatrix Module
|
||||
====================
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
@ -50,5 +50,110 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L93>`_
|
||||
None
|
||||
`h_apply_buffer_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L82>`_
|
||||
Buffer of determinants/coefficients for H_apply. Uninitialized. Filled by H_apply subroutines.
|
||||
|
||||
`h_apply_buffer_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L81>`_
|
||||
Buffer of determinants/coefficients for H_apply. Uninitialized. Filled by H_apply subroutines.
|
||||
|
||||
`h_apply_buffer_n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L83>`_
|
||||
Buffer of determinants/coefficients for H_apply. Uninitialized. Filled by H_apply subroutines.
|
||||
|
||||
`h_apply_buffer_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L22>`_
|
||||
Size of the H_apply buffer.
|
||||
|
||||
`h_apply_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L3>`_
|
||||
Theshold on | <Di|H|Dj> |
|
||||
|
||||
`resize_h_apply_buffer_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L31>`_
|
||||
None
|
||||
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L11>`_
|
||||
Number of determinants in the wave function
|
||||
|
||||
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L47>`_
|
||||
Number of generator determinants in the wave function
|
||||
|
||||
`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
|
||||
Number of states to consider
|
||||
|
||||
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L20>`_
|
||||
The wave function. Initialized with Hartree-Fock
|
||||
|
||||
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L19>`_
|
||||
The wave function. Initialized with Hartree-Fock
|
||||
|
||||
`psi_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L55>`_
|
||||
Determinants on which H is applied
|
||||
|
||||
`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_
|
||||
double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1
|
||||
double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1
|
||||
double_exc_bitmask(:,3,i) is the bitmask for holes of excitation 2
|
||||
double_exc_bitmask(:,4,i) is the bitmask for particles of excitation 2
|
||||
for a given couple of hole/particle excitations i.
|
||||
|
||||
`n_double_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L31>`_
|
||||
Number of double excitation bitmasks
|
||||
|
||||
`n_single_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L8>`_
|
||||
Number of single excitation bitmasks
|
||||
|
||||
`single_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L17>`_
|
||||
single_exc_bitmask(:,1,i) is the bitmask for holes
|
||||
single_exc_bitmask(:,2,i) is the bitmask for particles
|
||||
for a given couple of hole/particle excitations i.
|
||||
|
||||
`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L1>`_
|
||||
Returns <S^2>
|
||||
|
||||
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L842>`_
|
||||
Needed for diag_H_mat_elem
|
||||
|
||||
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L887>`_
|
||||
Needed for diag_H_mat_elem
|
||||
|
||||
`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L76>`_
|
||||
Decodes the exc arrays returned by get_excitation.
|
||||
h1,h2 : Holes
|
||||
p1,p2 : Particles
|
||||
s1,s2 : Spins (1:alpha, 2:beta)
|
||||
degree : Degree of excitation
|
||||
|
||||
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L779>`_
|
||||
Computes <i|H|i>
|
||||
|
||||
`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L602>`_
|
||||
Filters out the determinants that are not connected by H
|
||||
|
||||
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L687>`_
|
||||
None
|
||||
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L140>`_
|
||||
Returns the two excitation operators between two doubly excited determinants and the phase
|
||||
|
||||
`get_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L30>`_
|
||||
Returns the excitation operators between two determinants and the phase
|
||||
|
||||
`get_excitation_degree <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1>`_
|
||||
Returns the excitation degree between two determinants
|
||||
|
||||
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L518>`_
|
||||
Applies get_excitation_degree to an array of determinants
|
||||
|
||||
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L273>`_
|
||||
Returns the excitation operator between two singly excited determinants and the phase
|
||||
|
||||
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L935>`_
|
||||
Returns a list of occupation numbers from a bitstring
|
||||
|
||||
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L354>`_
|
||||
Returns <i|H|j> where i and j are determinants
|
||||
|
||||
`i_h_psim <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L490>`_
|
||||
None
|
||||
`h_matrix_all_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/utils.irp.f#L1>`_
|
||||
H matrix on the basis of the slater deter;inants defined by psi_det
|
||||
|
||||
|
||||
|
||||
|
||||
9
src/Dets/determinants.ezfio_config
Normal file
9
src/Dets/determinants.ezfio_config
Normal file
@ -0,0 +1,9 @@
|
||||
determinants
|
||||
N_int integer
|
||||
bit_kind integer
|
||||
n_dets integer
|
||||
n_states integer
|
||||
psi_coef double precision (determinants_n_dets,determinants_n_states)
|
||||
psi_det integer (determinants_N_int*determinants_bit_kind/4,2,determinants_n_dets)
|
||||
H_apply_threshold double precision
|
||||
|
||||
@ -34,20 +34,16 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L/BEGIN_PROVIDER [ integer, elec_alpha_num ]/;"
|
||||
>`_
|
||||
`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L1>`_
|
||||
Numbers of alpha ("up") , beta ("down") and total electrons
|
||||
|
||||
`elec_beta_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L/&BEGIN_PROVIDER [ integer, elec_beta_num ]/;"
|
||||
>`_
|
||||
`elec_beta_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L2>`_
|
||||
Numbers of alpha ("up") , beta ("down") and total electrons
|
||||
|
||||
`elec_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L/&BEGIN_PROVIDER [ integer, elec_num ]/;"
|
||||
>`_
|
||||
`elec_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L3>`_
|
||||
Numbers of alpha ("up") , beta ("down") and total electrons
|
||||
|
||||
`elec_num_tab <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L/&BEGIN_PROVIDER [ integer, elec_num_tab, (2) ]/;"
|
||||
>`_
|
||||
`elec_num_tab <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L4>`_
|
||||
Numbers of alpha ("up") , beta ("down") and total electrons
|
||||
|
||||
|
||||
|
||||
@ -11,13 +11,11 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`ezfio_filename <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/ezfio.irp.f#L/BEGIN_PROVIDER [ character*(128), ezfio_filename ]/;"
|
||||
>`_
|
||||
`ezfio_filename <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/ezfio.irp.f#L1>`_
|
||||
Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment
|
||||
variable if it is set, or as the 1st argument of the command line.
|
||||
|
||||
`getunitandopen <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/get_unit_and_open.irp.f#L/integer function getUnitAndOpen(f,mode)/;"
|
||||
>`_
|
||||
`getunitandopen <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/get_unit_and_open.irp.f#L1>`_
|
||||
:f:
|
||||
file name
|
||||
.br
|
||||
|
||||
@ -21,59 +21,90 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L46
|
||||
>`_
|
||||
`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L83>`_
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L172>`_
|
||||
Fock matrix on the MO basis
|
||||
|
||||
`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L84>`_
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L192>`_
|
||||
Fock matrix on the MO basis
|
||||
|
||||
`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L2>`_
|
||||
Fock matrix on the MO basis.
|
||||
For open shells, the ROHF Fock Matrix is
|
||||
.br
|
||||
| F-K | F + K/2 | F |
|
||||
|---------------------------------|
|
||||
| F + K/2 | F | F - K/2 |
|
||||
|---------------------------------|
|
||||
| F | F - K/2 | F + K |
|
||||
.br
|
||||
F = 1/2 (Fa + Fb)
|
||||
.br
|
||||
K = Fb - Fa
|
||||
.br
|
||||
|
||||
`fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L1>`_
|
||||
Fock matrix on the MO basis.
|
||||
For open shells, the ROHF Fock Matrix is
|
||||
.br
|
||||
| F-K | F + K/2 | F |
|
||||
|---------------------------------|
|
||||
| F + K/2 | F | F - K/2 |
|
||||
|---------------------------------|
|
||||
| F | F - K/2 | F + K |
|
||||
.br
|
||||
F = 1/2 (Fa + Fb)
|
||||
.br
|
||||
K = Fb - Fa
|
||||
.br
|
||||
|
||||
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L211>`_
|
||||
Hartree-Fock energy
|
||||
|
||||
`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L46>`_
|
||||
Density matrix in the AO basis
|
||||
|
||||
`hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L1
|
||||
>`_
|
||||
`hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L1>`_
|
||||
Alpha and Beta density matrix in the AO basis
|
||||
|
||||
`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L2
|
||||
>`_
|
||||
`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L2>`_
|
||||
Alpha and Beta density matrix in the AO basis
|
||||
|
||||
`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L1
|
||||
>`_
|
||||
`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L1>`_
|
||||
Diagonal Fock matrix in the MO basis
|
||||
|
||||
`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L2
|
||||
>`_
|
||||
`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L2>`_
|
||||
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#L1
|
||||
>`_
|
||||
`scf_iteration <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/mo_SCF_iterations.irp.f#L1>`_
|
||||
None
|
||||
`do_diis <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L41
|
||||
>`_
|
||||
`do_diis <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L41>`_
|
||||
If True, compute integrals on the fly
|
||||
|
||||
`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L22
|
||||
>`_
|
||||
`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L22>`_
|
||||
Maximum number of SCF iterations
|
||||
|
||||
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L1
|
||||
>`_
|
||||
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L1>`_
|
||||
Threshold on the convergence of the Hartree Fock energy
|
||||
|
||||
`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L5
|
||||
>`_
|
||||
`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L5>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L3
|
||||
>`_
|
||||
`kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L3>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L2
|
||||
>`_
|
||||
`mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L2>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L4
|
||||
>`_
|
||||
`nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L4>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L1
|
||||
>`_
|
||||
`ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L1>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
|
||||
|
||||
@ -22,22 +22,18 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1
|
||||
>`_
|
||||
`h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_
|
||||
None
|
||||
`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L2
|
||||
>`_
|
||||
`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L2>`_
|
||||
matrix of the coefficients of the mos generated by the
|
||||
orthonormalization by the S^{-1/2} canonical transformation of the aos
|
||||
ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
|
||||
|
||||
`ao_ortho_lowdin_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L26
|
||||
>`_
|
||||
`ao_ortho_lowdin_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L26>`_
|
||||
overlap matrix of the ao_ortho_lowdin
|
||||
supposed to be the Identity
|
||||
|
||||
`ao_ortho_lowdin_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/pot_mo_ortho_lowdin_ints.irp.f#L1
|
||||
>`_
|
||||
`ao_ortho_lowdin_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/pot_mo_ortho_lowdin_ints.irp.f#L1>`_
|
||||
None
|
||||
|
||||
|
||||
|
||||
@ -1 +1 @@
|
||||
AOs Ezfio_files Nuclei Utils
|
||||
AOs Ezfio_files Nuclei Output Utils
|
||||
|
||||
@ -25,6 +25,7 @@ Needed Modules
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Documentation
|
||||
@ -33,36 +34,28 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L/BEGIN_PROVIDER [ double precision, mo_coef, (ao_num_align,mo_tot_num) ]/;"
|
||||
>`_
|
||||
`mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L22>`_
|
||||
Molecular orbital coefficients on AO basis set
|
||||
mo_coef(i,j) = coefficient of the ith ao on the jth mo
|
||||
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
|
||||
|
||||
`mo_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L/BEGIN_PROVIDER [ double precision, mo_coef_transp, (mo_tot_num_align,ao_num) ]/;"
|
||||
>`_
|
||||
`mo_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L61>`_
|
||||
Molecular orbital coefficients on AO basis set
|
||||
|
||||
`mo_energy <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L/BEGIN_PROVIDER [ double precision, mo_energy, (mo_tot_num) ]/;"
|
||||
>`_
|
||||
Fock diagonal elements
|
||||
`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L23>`_
|
||||
Molecular orbital coefficients on AO basis set
|
||||
mo_coef(i,j) = coefficient of the ith ao on the jth mo
|
||||
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
|
||||
|
||||
`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L/BEGIN_PROVIDER [ character*(64), mo_label ]/;"
|
||||
>`_
|
||||
Label characterizing the MOS (local, canonical, natural, etc)
|
||||
|
||||
`mo_tot_num <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L/BEGIN_PROVIDER [ integer, mo_tot_num ]/;"
|
||||
>`_
|
||||
`mo_tot_num <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L1>`_
|
||||
Total number of molecular orbitals and the size of the keys corresponding
|
||||
|
||||
`mo_tot_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L/BEGIN_PROVIDER [ integer, mo_tot_num_align ]/;"
|
||||
>`_
|
||||
`mo_tot_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L12>`_
|
||||
Aligned variable for dimensioning of arrays
|
||||
|
||||
`mo_as_eigvectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L/subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label)/;"
|
||||
>`_
|
||||
`mo_as_eigvectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L21>`_
|
||||
None
|
||||
`save_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L/subroutine save_mos/;"
|
||||
>`_
|
||||
`save_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L1>`_
|
||||
None
|
||||
|
||||
|
||||
|
||||
@ -17,127 +17,96 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`ao_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L122
|
||||
>`_
|
||||
`ao_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L122>`_
|
||||
array of the mono electronic hamiltonian on the AOs basis
|
||||
: sum of the kinetic and nuclear electronic potential
|
||||
|
||||
`ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L1
|
||||
>`_
|
||||
`ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L1>`_
|
||||
Overlap between atomic basis functions:
|
||||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
||||
|
||||
`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L65
|
||||
>`_
|
||||
`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L65>`_
|
||||
Overlap between absolute value of atomic basis functions:
|
||||
:math:`\int |\chi_i(r)| |\chi_j(r)| dr)`
|
||||
|
||||
`ao_overlap_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L2
|
||||
>`_
|
||||
`ao_overlap_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L2>`_
|
||||
Overlap between atomic basis functions:
|
||||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
||||
|
||||
`ao_overlap_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L3
|
||||
>`_
|
||||
`ao_overlap_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L3>`_
|
||||
Overlap between atomic basis functions:
|
||||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
||||
|
||||
`ao_overlap_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L4
|
||||
>`_
|
||||
`ao_overlap_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L4>`_
|
||||
Overlap between atomic basis functions:
|
||||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
||||
|
||||
`check_ortho <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/check_orthonormality.irp.f#L1
|
||||
>`_
|
||||
`check_ortho <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/check_orthonormality.irp.f#L1>`_
|
||||
None
|
||||
`do_print <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/check_orthonormality.irp.f#L11
|
||||
>`_
|
||||
`do_print <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/check_orthonormality.irp.f#L11>`_
|
||||
None
|
||||
`n_pt_max_i_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/dimensions.irp.f#L2
|
||||
>`_
|
||||
`n_pt_max_i_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/dimensions.irp.f#L2>`_
|
||||
None
|
||||
`n_pt_max_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/dimensions.irp.f#L1
|
||||
>`_
|
||||
`n_pt_max_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/dimensions.irp.f#L1>`_
|
||||
None
|
||||
`ao_deriv2_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L1
|
||||
>`_
|
||||
`ao_deriv2_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L1>`_
|
||||
second derivatives matrix elements in the ao basis
|
||||
.. math::
|
||||
.br
|
||||
{\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
|
||||
|
||||
`ao_deriv2_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L2
|
||||
>`_
|
||||
`ao_deriv2_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L2>`_
|
||||
second derivatives matrix elements in the ao basis
|
||||
.. math::
|
||||
.br
|
||||
{\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
|
||||
|
||||
`ao_deriv2_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L3
|
||||
>`_
|
||||
`ao_deriv2_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L3>`_
|
||||
second derivatives matrix elements in the ao basis
|
||||
.. math::
|
||||
.br
|
||||
{\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
|
||||
|
||||
`ao_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L125
|
||||
>`_
|
||||
`ao_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L125>`_
|
||||
array of the priminitve basis kinetic integrals
|
||||
\langle \chi_i |\hat{T}| \chi_j \rangle
|
||||
|
||||
`mo_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_mo_ints.irp.f#L1
|
||||
>`_
|
||||
`mo_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_mo_ints.irp.f#L1>`_
|
||||
None
|
||||
`mo_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/mo_mono_ints.irp.f#L35
|
||||
>`_
|
||||
`mo_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/mo_mono_ints.irp.f#L35>`_
|
||||
array of the mono electronic hamiltonian on the MOs basis
|
||||
: sum of the kinetic and nuclear electronic potential
|
||||
|
||||
`mo_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/mo_mono_ints.irp.f#L1
|
||||
>`_
|
||||
`mo_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/mo_mono_ints.irp.f#L1>`_
|
||||
None
|
||||
`orthonormalize_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/orthonormalize.irp.f#L1
|
||||
>`_
|
||||
`orthonormalize_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/orthonormalize.irp.f#L1>`_
|
||||
None
|
||||
`ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L1
|
||||
>`_
|
||||
`ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L1>`_
|
||||
interaction nuclear electron
|
||||
|
||||
`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L157
|
||||
>`_
|
||||
`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L157>`_
|
||||
None
|
||||
`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L285
|
||||
>`_
|
||||
`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L285>`_
|
||||
None
|
||||
`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L357
|
||||
>`_
|
||||
`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L357>`_
|
||||
None
|
||||
`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L428
|
||||
>`_
|
||||
`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L428>`_
|
||||
None
|
||||
`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L82
|
||||
>`_
|
||||
`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L82>`_
|
||||
None
|
||||
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L409
|
||||
>`_
|
||||
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L409>`_
|
||||
None
|
||||
`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L473
|
||||
>`_
|
||||
`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L473>`_
|
||||
None
|
||||
`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L457
|
||||
>`_
|
||||
`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L457>`_
|
||||
None
|
||||
`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L486
|
||||
>`_
|
||||
`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L486>`_
|
||||
None
|
||||
`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L502
|
||||
>`_
|
||||
`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L502>`_
|
||||
None
|
||||
`mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L1
|
||||
>`_
|
||||
`mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L1>`_
|
||||
None
|
||||
`save_ortho_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/save_ortho_mos.irp.f#L1
|
||||
>`_
|
||||
`save_ortho_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/save_ortho_mos.irp.f#L1>`_
|
||||
None
|
||||
|
||||
|
||||
|
||||
@ -22,62 +22,50 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/BEGIN_PROVIDER [ double precision, nucl_charge, (nucl_num) ]/;"
|
||||
>`_
|
||||
`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L23>`_
|
||||
Nuclear charges
|
||||
|
||||
`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) ]/;"
|
||||
>`_
|
||||
`nucl_coord <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L55>`_
|
||||
Nuclear coordinates in the format (:, {x,y,z})
|
||||
|
||||
`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) ]/;"
|
||||
>`_
|
||||
`nucl_coord_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L110>`_
|
||||
Transposed array of nucl_coord
|
||||
|
||||
`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 <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L129>`_
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
`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_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L125>`_
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
`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_vec_x <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L126>`_
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
`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_vec_y <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L127>`_
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
`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_vec_z <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L128>`_
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
`nucl_label <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/BEGIN_PROVIDER [ character*(32), nucl_label, (nucl_num) ]/;"
|
||||
>`_
|
||||
`nucl_label <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L41>`_
|
||||
Nuclear labels
|
||||
|
||||
`nucl_num <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/BEGIN_PROVIDER [ integer, nucl_num ]/;"
|
||||
>`_
|
||||
`nucl_num <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L1>`_
|
||||
Number of nuclei
|
||||
|
||||
`nucl_num_aligned <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/&BEGIN_PROVIDER [ integer, nucl_num_aligned ]/;"
|
||||
>`_
|
||||
`nucl_num_aligned <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L2>`_
|
||||
Number of nuclei
|
||||
|
||||
`nuclear_repulsion <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/BEGIN_PROVIDER [ double precision, nuclear_repulsion ]/;"
|
||||
>`_
|
||||
`nuclear_repulsion <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L171>`_
|
||||
Nuclear repulsion energy
|
||||
|
||||
|
||||
|
||||
@ -39,24 +39,19 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L2
|
||||
>`_
|
||||
`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L2>`_
|
||||
Initial CPU and wall times when printing in the output files
|
||||
|
||||
`output_wall_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L1
|
||||
>`_
|
||||
`output_wall_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L1>`_
|
||||
Initial CPU and wall times when printing in the output files
|
||||
|
||||
`write_double <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L49
|
||||
>`_
|
||||
`write_double <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L49>`_
|
||||
Write a double precision value in output
|
||||
|
||||
`write_int <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L64
|
||||
>`_
|
||||
`write_int <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L64>`_
|
||||
Write an integer value in output
|
||||
|
||||
`write_time <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L33
|
||||
>`_
|
||||
`write_time <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L33>`_
|
||||
Write a time stamp in the output for chronological reconstruction
|
||||
|
||||
|
||||
|
||||
@ -10,53 +10,42 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`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_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L146>`_
|
||||
Apply the rotation found by find_rotation
|
||||
|
||||
`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_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L127>`_
|
||||
Find A.C = B
|
||||
|
||||
`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)/;"
|
||||
>`_
|
||||
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L73>`_
|
||||
Find C = A^-1
|
||||
|
||||
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L/subroutine lapack_diag(eigvalues,eigvectors,H,nmax,n)/;"
|
||||
>`_
|
||||
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L158>`_
|
||||
Diagonalize matrix H
|
||||
|
||||
`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)/;"
|
||||
>`_
|
||||
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L1>`_
|
||||
Compute U.S^-1/2 canonical orthogonalization
|
||||
|
||||
`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_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L243>`_
|
||||
Add two polynomials
|
||||
D(t) =! D(t) +( B(t)+C(t))
|
||||
|
||||
`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_poly_multiply <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L271>`_
|
||||
Add a polynomial multiplied by a constant
|
||||
D(t) =! D(t) +( cst * B(t))
|
||||
|
||||
`f_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/double precision function F_integral(n,p)/;"
|
||||
>`_
|
||||
`f_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L345>`_
|
||||
function that calculates the following integral
|
||||
\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#L/subroutine gaussian_product(a,xa,b,xb,k,p,xp)/;"
|
||||
>`_
|
||||
`gaussian_product <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L121>`_
|
||||
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}
|
||||
|
||||
`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_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L163>`_
|
||||
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}
|
||||
|
||||
`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)/;"
|
||||
>`_
|
||||
`give_explicit_poly_and_gaussian <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L46>`_
|
||||
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)
|
||||
into
|
||||
@ -64,112 +53,105 @@ 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_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#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)/;"
|
||||
>`_
|
||||
`give_explicit_poly_and_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L1>`_
|
||||
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)
|
||||
into
|
||||
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#L/double precision function hermite(n,x)/;"
|
||||
>`_
|
||||
`hermite <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L468>`_
|
||||
Hermite polynomial
|
||||
|
||||
`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_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L201>`_
|
||||
Multiply two polynomials
|
||||
D(t) =! D(t) +( B(t)*C(t))
|
||||
|
||||
`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)/;"
|
||||
>`_
|
||||
`recentered_poly2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L300>`_
|
||||
Recenter two polynomials
|
||||
|
||||
`rint <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/double precision function rint(n,rho)/;"
|
||||
>`_
|
||||
`rint <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L373>`_
|
||||
.. math::
|
||||
.br
|
||||
\int_0^1 dx \exp(-p x^2) x^n
|
||||
.br
|
||||
|
||||
`rint1 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/double precision function rint1(n,rho)/;"
|
||||
>`_
|
||||
`rint1 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L524>`_
|
||||
Standard version of rint
|
||||
|
||||
`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)/;"
|
||||
>`_
|
||||
`rint_large_n <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L493>`_
|
||||
Version of rint for large values of n
|
||||
|
||||
`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)/;"
|
||||
>`_
|
||||
`rint_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L417>`_
|
||||
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#L/double precision function overlap_gaussian_x(A_center,B_center,alpha,beta,power_A,power_B,dim)/;"
|
||||
>`_
|
||||
`overlap_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L1>`_
|
||||
.. math::
|
||||
.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
|
||||
.br
|
||||
|
||||
`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,&
|
||||
>`_
|
||||
`overlap_gaussian_xyz <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L37>`_
|
||||
.. math::
|
||||
.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 = S_x S_y S_z
|
||||
.br
|
||||
|
||||
`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)/;"
|
||||
>`_
|
||||
`overlap_x_abs <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L99>`_
|
||||
.. math ::
|
||||
.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
|
||||
.br
|
||||
|
||||
`align_double <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/integer function align_double(n)/;"
|
||||
>`_
|
||||
`align_double <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L65>`_
|
||||
Compute 1st dimension such that it is aligned for vectorization.
|
||||
|
||||
`binom <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/BEGIN_PROVIDER [ double precision, binom, (0:20,0:20) ]/;"
|
||||
>`_
|
||||
`all_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L1>`_
|
||||
Dummy provider to provide all utils
|
||||
|
||||
`binom <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L47>`_
|
||||
Binomial coefficients
|
||||
|
||||
`binom_func <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/double precision function binom_func(i,j)/;"
|
||||
>`_
|
||||
`binom_func <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L16>`_
|
||||
.. math ::
|
||||
.br
|
||||
\frac{i!}{j!(i-j)!}
|
||||
.br
|
||||
|
||||
`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) ]/;"
|
||||
>`_
|
||||
`binom_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L48>`_
|
||||
Binomial coefficients
|
||||
|
||||
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/double precision function dble_fact(n) result(fact2)/;"
|
||||
>`_
|
||||
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L124>`_
|
||||
n!!
|
||||
|
||||
`fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/double precision function fact(n)/;"
|
||||
>`_
|
||||
`fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L80>`_
|
||||
n!
|
||||
|
||||
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/BEGIN_PROVIDER [ double precision, fact_inv, (128) ]/;"
|
||||
>`_
|
||||
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L112>`_
|
||||
1/n!
|
||||
|
||||
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/BEGIN_PROVIDER [ double precision, inv_int, (128) ]/;"
|
||||
>`_
|
||||
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L171>`_
|
||||
1/i
|
||||
|
||||
`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/BEGIN_PROVIDER [ integer, nproc ]/;"
|
||||
>`_
|
||||
`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L272>`_
|
||||
Normalizes vector u
|
||||
u is expected to be aligned in memory.
|
||||
|
||||
`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L197>`_
|
||||
Number of current OpenMP threads
|
||||
|
||||
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/subroutine wall_time(t)/;"
|
||||
>`_
|
||||
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L244>`_
|
||||
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>`_
|
||||
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>`_
|
||||
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#L/subroutine write_git_log(iunit)/;"
|
||||
>`_
|
||||
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L157>`_
|
||||
Write the last git commit in file iunit.
|
||||
|
||||
|
||||
|
||||
@ -1,16 +1,16 @@
|
||||
BEGIN_PROVIDER [ logical, all_utils ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Dummy provider to provide all utils
|
||||
END_DOC
|
||||
! Do not move this : it greps itself
|
||||
BEGIN_SHELL [ /bin/bash ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Dummy provider to provide all utils
|
||||
END_DOC
|
||||
! Do not move this : it greps itself
|
||||
BEGIN_SHELL [ /bin/bash ]
|
||||
for i in $(grep "BEGIN_PROVIDER" $QPACKAGE_ROOT/src/Utils/*.irp.f | cut -d ',' -f 2 | cut -d ']' -f 1 | tail --lines=+3 )
|
||||
do
|
||||
echo PROVIDE $i
|
||||
echo PROVIDE $i
|
||||
done
|
||||
END_SHELL
|
||||
|
||||
END_SHELL
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
double precision function binom_func(i,j)
|
||||
@ -209,3 +209,89 @@ BEGIN_PROVIDER [ integer, nproc ]
|
||||
!$OMP END PARALLEL
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
double precision function u_dot_v(u,v,sze)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Compute <u|v>
|
||||
! u and v are expected to be aligned in memory.
|
||||
END_DOC
|
||||
integer, intent(in) :: sze
|
||||
double precision, intent(in) :: u(sze),v(sze)
|
||||
|
||||
integer :: i,t1, t2, t3, t4
|
||||
|
||||
ASSERT (sze > 0)
|
||||
t1 = 0
|
||||
t2 = sze/4
|
||||
t3 = t2+t2
|
||||
t4 = t3+t2
|
||||
u_dot_v = 0.d0
|
||||
!DIR$ VECTOR ALWAYS
|
||||
!DIR$ VECTOR ALIGNED
|
||||
do i=1,t2
|
||||
u_dot_v = u_dot_v + u(t1+i)*v(t1+i) + u(t2+i)*v(t2+i) + &
|
||||
u(t3+i)*v(t3+i) + u(t4+i)*v(t4+i)
|
||||
enddo
|
||||
!DIR$ VECTOR ALWAYS
|
||||
!DIR$ VECTOR ALIGNED
|
||||
do i=t4+t2+1,sze
|
||||
u_dot_v = u_dot_v + u(i)*v(i)
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
double precision function u_dot_u(u,sze)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Compute <u|u>
|
||||
! u is expected to be aligned in memory.
|
||||
END_DOC
|
||||
integer, intent(in) :: sze
|
||||
double precision, intent(in) :: u(sze)
|
||||
|
||||
integer :: i
|
||||
integer :: t1, t2, t3, t4
|
||||
|
||||
ASSERT (sze > 0)
|
||||
t1 = 0
|
||||
t2 = sze/4
|
||||
t3 = t2+t2
|
||||
t4 = t3+t2
|
||||
u_dot_u = 0.d0
|
||||
do i=1,t2
|
||||
u_dot_u = u_dot_u + u(t1+i)*u(t1+i) + u(t2+i)*u(t2+i) + &
|
||||
u(t3+i)*u(t3+i) + u(t4+i)*u(t4+i)
|
||||
enddo
|
||||
do i=t4+t2+1,sze
|
||||
u_dot_u = u_dot_u+u(i)*u(i)
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
subroutine normalize(u,sze)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Normalizes vector u
|
||||
! u is expected to be aligned in memory.
|
||||
END_DOC
|
||||
integer, intent(in) :: sze
|
||||
double precision, intent(inout):: u(sze)
|
||||
double precision :: d
|
||||
double precision, external :: u_dot_u
|
||||
integer :: i
|
||||
|
||||
!DIR$ FORCEINLINE
|
||||
d = 1.d0/dsqrt( u_dot_u(u,sze) )
|
||||
if (d /= 1.d0) then
|
||||
do i=1,sze
|
||||
u(i) = d*u(i)
|
||||
enddo
|
||||
endif
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user