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Merge branch 'master' of github.com:LCPQ/quantum_package

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Conflicts:
	src/MOGuess/NEEDED_MODULES
This commit is contained in:
Manu 2014-06-26 15:02:33 +02:00
commit 985562b645
39 changed files with 759 additions and 303 deletions
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8
scripts/generate_h_apply.py
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@ -216,8 +216,9 @@ class H_apply(object):
self.data["size_max"] = str(1024*128) self.data["size_max"] = str(1024*128)
self.data["copy_buffer"] = """ self.data["copy_buffer"] = """
call copy_h_apply_buffer_to_wf call copy_h_apply_buffer_to_wf
selection_criterion_min = selection_criterion_min*0.1d0 selection_criterion_min = min(selection_criterion_min, maxval(select_max))*0.1d0
selection_criterion = selection_criterion_min selection_criterion = selection_criterion_min
call write_double(output_Dets,selection_criterion,'Selection criterion')
""" """
self.data["keys_work"] = """ self.data["keys_work"] = """
e_2_pert_buffer = 0.d0 e_2_pert_buffer = 0.d0
@ -230,8 +231,8 @@ class H_apply(object):
self.data["omp_parallel"] += """& self.data["omp_parallel"] += """&
!$OMP REDUCTION (max:select_max_out)""" !$OMP REDUCTION (max:select_max_out)"""
self.data["skip"] = """ self.data["skip"] = """
if ((i_generator < size(select_max)).and. & if (i_generator < size_select_max) then
(select_max(i_generator) < selection_criterion_min*selection_criterion_factor)) then if (select_max(i_generator) < selection_criterion_min*selection_criterion_factor) then
!$ call omp_set_lock(lck) !$ call omp_set_lock(lck)
do k=1,N_st do k=1,N_st
norm_psi(k) = norm_psi(k) + psi_coef(i_generator,k)*psi_coef(i_generator,k) norm_psi(k) = norm_psi(k) + psi_coef(i_generator,k)*psi_coef(i_generator,k)
@ -241,6 +242,7 @@ class H_apply(object):
!$ call omp_unset_lock(lck) !$ call omp_unset_lock(lck)
cycle cycle
endif endif
endif
select_max(i_generator) = 0.d0 select_max(i_generator) = 0.d0
""" """

4
setup_environment.sh
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@ -23,9 +23,9 @@ export QPACKAGE_ROOT=${QPACKAGE_ROOT}
export PYTHONPATH+=:\${QPACKAGE_ROOT}/scripts export PYTHONPATH+=:\${QPACKAGE_ROOT}/scripts
export PATH+=:\${QPACKAGE_ROOT}/scripts export PATH+=:\${QPACKAGE_ROOT}/scripts
export PATH+=:\${QPACKAGE_ROOT}/bin export PATH+=:\${QPACKAGE_ROOT}/bin
export QPACKAGE_CACHE_URL="http://qmcchem.ups-tlse.fr/files/scemama/quantum_package/cache export QPACKAGE_CACHE_URL="http://qmcchem.ups-tlse.fr/files/scemama/quantum_package/cache"
export PATH+=:${QPACKAGE_ROOT}/irpf90/bin/ export PATH+=:${QPACKAGE_ROOT}/irpf90/bin/
" source ${QPACKAGE_ROOT}/irpf90/bin/irpman
EOF EOF
source quantum_package.rc source quantum_package.rc

2
src/AOs/ASSUMPTIONS.rst
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@ -4,5 +4,5 @@
\int \left(\chi_i({\bf r}) \right)^2 dr = 1 \int \left(\chi_i({\bf r}) \right)^2 dr = 1
* The AO coefficients in the EZFIO files are not normalized * The AO coefficients in the EZFIO files are not necessarily normalized and are normalized after reading
* The AO coefficients and exponents are ordered in increasing order of exponents * The AO coefficients and exponents are ordered in increasing order of exponents

16
src/AOs/README.rst
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@ -54,17 +54,17 @@ Documentation
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#L96>`_
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#L20>`_
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#L97>`_
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#L146>`_
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#L1>`_
@ -73,21 +73,17 @@ Documentation
`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#L2>`_
Number of atomic orbitals Number of atomic orbitals
`ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L96>`_
matrix of the overlap for tha AOs
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#L19>`_
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#L114>`_
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#L136>`_
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#L137>`_
Undocumented Undocumented

56
src/BiInts/README.rst
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@ -36,58 +36,58 @@ Documentation
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#L341>`_
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#L188>`_
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#L147>`_
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#L502>`_
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#L367>`_
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#L647>`_
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#L591>`_
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#L710>`_
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#L830>`_
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#L884>`_
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#L744>`_
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#L614>`_
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#L946>`_
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#L546>`_
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#L633>`_
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)
@ -112,7 +112,7 @@ Documentation
`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#L128>`_
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#L285>`_
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#L33>`_
@ -136,7 +136,11 @@ Documentation
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_bielec_integrals_existing_ik <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L235>`_
Returns multiple integrals <ij|kl> in the MO basis, all
i for j,k,l fixed.
`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L277>`_
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#L153>`_
@ -154,13 +158,13 @@ Documentation
`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 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#L305>`_
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#L307>`_
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#L306>`_
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#L21>`_
@ -169,22 +173,22 @@ Documentation
`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 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#L69>`_
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#L105>`_
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#L87>`_
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#L52>`_
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#L35>`_
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#L18>`_
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#L1>`_

10
src/Bitmask/README.rst
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@ -57,7 +57,7 @@ Documentation
`full_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L12>`_ `full_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L12>`_
Bitmask to include all possible MOs Bitmask to include all possible MOs
`generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L91>`_ `generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L88>`_
Bitmasks for generator determinants. (N_int, alpha/beta, hole/particle, generator). Bitmasks for generator determinants. (N_int, alpha/beta, hole/particle, generator).
3rd index is : 3rd index is :
* 1 : hole for single exc * 1 : hole for single exc
@ -70,10 +70,10 @@ Documentation
`hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L32>`_ `hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L32>`_
Hartree Fock bit mask Hartree Fock bit mask
`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L182>`_ `i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L174>`_
Current bitmask for the generators Current bitmask for the generators
`i_bitmask_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L190>`_ `i_bitmask_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L182>`_
Current bitmask for the reference Current bitmask for the reference
`n_generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L58>`_ `n_generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L58>`_
@ -82,13 +82,13 @@ Documentation
`n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L3>`_ `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 Number of 64-bit integers needed to represent determinants as binary strings
`n_reference_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L126>`_ `n_reference_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L122>`_
Number of bitmasks for reference Number of bitmasks for reference
`ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L50>`_ `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 Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
`reference_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L159>`_ `reference_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L152>`_
Bitmasks for reference determinants. (N_int, alpha/beta, hole/particle, reference) Bitmasks for reference determinants. (N_int, alpha/beta, hole/particle, reference)
`bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L95>`_ `bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L95>`_

12
src/Bitmask/bitmasks.irp.f
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@ -29,6 +29,18 @@ BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int,4) ]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), cis_ijkl_bitmask, (N_int,4) ]
implicit none
BEGIN_DOC
! Bitmask to include all possible single excitations from Hartree-Fock
END_DOC
integer :: i,j,n
cis_ijkl_bitmask = full_ijkl_bitmask
cis_ijkl_bitmask(:,1) = HF_bitmask(:,1)
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask, (N_int,2)] BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask, (N_int,2)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC

1
src/CIS/ASSUMPTIONS.rst Normal file
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@ -0,0 +1 @@
* The molecular orbitals are assumed orthonormal

9
src/CIS/H_apply.irp.f Normal file
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@ -0,0 +1,9 @@
! Generates subroutine H_apply_cisd
! ----------------------------------
BEGIN_SHELL [ /usr/bin/env python ]
from generate_h_apply import H_apply
H = H_apply("cis",do_double_exc=False)
print H
END_SHELL

8
src/CIS/Makefile Normal file
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@ -0,0 +1,8 @@
default: all
# Define here all new external source files and objects.Don't forget to prefix the
# object files with IRPF90_temp/
SRC=
OBJ=
include $(QPACKAGE_ROOT)/src/Makefile.common

42
src/CIS/README.rst Normal file
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@ -0,0 +1,42 @@
==========
CIS Module
==========
Assumptions
===========
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* The molecular orbitals are assumed orthonormal
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>`_
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_

17
src/CIS/cis.irp.f Normal file
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@ -0,0 +1,17 @@
program cis
implicit none
integer :: i
print *, 'HF = ', HF_energy
print *, 'N_states = ', N_states
call H_apply_cis
print *, 'N_det = ', N_det
do i = 1,N_states
print *, 'energy = ',CI_energy(i)
print *, 'E_corr = ',CI_electronic_energy(i) - ref_bitmask_energy
enddo
psi_coef = ci_eigenvectors
SOFT_TOUCH psi_coef
call save_wavefunction
end

61
src/CIS/super_ci.irp.f Normal file
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@ -0,0 +1,61 @@
program cis
implicit none
integer :: i
call super_CI
end
subroutine super_CI
implicit none
double precision :: E, delta_E, delta_D, E_min
integer :: k
character :: save_char
call write_time(output_hartree_fock)
write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16 )'), &
'====','================','================','================'
write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16 )'), &
' N ', 'Energy ', 'Energy diff ', 'Save '
write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16 )'), &
'====','================','================','================'
E = HF_energy + 1.d0
delta_D = 0.d0
E_min = HF_energy
FREE psi_det psi_coef
call clear_mo_map
N_det = 1
SOFT_TOUCH N_det
mo_coef = eigenvectors_fock_matrix_mo
TOUCH mo_coef
do k=1,n_it_scf_max
delta_E = HF_energy - E
E = HF_energy
if (E < E_min) then
call save_mos
save_char = 'X'
else
save_char = ' '
endif
write(output_hartree_fock,'(I4,X,F16.10, X, F16.10, X, A8 )'),&
k, E, delta_E, save_char
if ( (delta_E < 0.d0).and.(dabs(delta_E) < thresh_scf) ) then
exit
endif
call H_apply_cis
call diagonalize_CI
call set_natural_mos
FREE psi_det psi_coef
call clear_mo_map
N_det = 1
SOFT_TOUCH N_det
mo_coef = eigenvectors_fock_matrix_mo
TOUCH mo_coef
enddo
write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16 )'), &
'====','================','================','================'
call write_time(output_hartree_fock)
end

6
src/DensityMatrix/README.rst
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@ -17,12 +17,6 @@ Documentation
`iunit_two_body_dm_bb <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L4>`_ `iunit_two_body_dm_bb <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L4>`_
Temporary files for 2-body dm calculation Temporary files for 2-body dm calculation
`one_body_dm_a <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L213>`_
Alpha and beta one-body density matrix
`one_body_dm_b <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L214>`_
Alpha and beta one-body density matrix
`two_body_dm_diag_aa <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L170>`_ `two_body_dm_diag_aa <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L170>`_
diagonal part of the two body density matrix diagonal part of the two body density matrix

18
src/Dets/README.rst
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@ -152,6 +152,21 @@ Documentation
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L374>`_ `davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L374>`_
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ] Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
`one_body_dm_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L73>`_
One-body density matrix
`one_body_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L1>`_
Alpha and beta one-body density matrix for each state
`one_body_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L2>`_
Alpha and beta one-body density matrix for each state
`save_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L81>`_
Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L99>`_
Weights in the state-average calculation of the density matrix
`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L303>`_ `det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L303>`_
Return an integer*8 corresponding to a determinant index for searching Return an integer*8 corresponding to a determinant index for searching
@ -307,6 +322,9 @@ Documentation
`s_z2_sz <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L37>`_ `s_z2_sz <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L37>`_
Undocumented Undocumented
`save_natorb <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_natorb.irp.f#L1>`_
Undocumented
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L721>`_ `a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L721>`_
Needed for diag_H_mat_elem Needed for diag_H_mat_elem

13
src/Dets/density_matrix.irp.f
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@ -78,10 +78,10 @@ BEGIN_PROVIDER [ double precision, one_body_dm_mo, (mo_tot_num_align,mo_tot_num)
one_body_dm_mo = one_body_dm_mo_alpha + one_body_dm_mo_beta one_body_dm_mo = one_body_dm_mo_alpha + one_body_dm_mo_beta
END_PROVIDER END_PROVIDER
subroutine save_natural_mos subroutine set_natural_mos
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis ! Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
END_DOC END_DOC
character*(64) :: label character*(64) :: label
double precision, allocatable :: tmp(:,:) double precision, allocatable :: tmp(:,:)
@ -92,10 +92,19 @@ subroutine save_natural_mos
label = "Natural" label = "Natural"
call mo_as_eigvectors_of_mo_matrix(tmp,size(tmp,1),size(tmp,2),label) call mo_as_eigvectors_of_mo_matrix(tmp,size(tmp,1),size(tmp,2),label)
deallocate(tmp) deallocate(tmp)
end
subroutine save_natural_mos
implicit none
BEGIN_DOC
! Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
END_DOC
call set_natural_mos
call save_mos call save_mos
end end
BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ] BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC

4
src/Dets/determinants.ezfio_config
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@ -10,3 +10,7 @@ determinants
n_det_max_jacobi integer n_det_max_jacobi integer
threshold_generators double precision threshold_generators double precision
threshold_selectors double precision threshold_selectors double precision
det_num integer
det_occ integer (electrons_elec_alpha_num,determinants_det_num,2)
det_coef double precision (determinants_det_num)

2
src/Dets/determinants.irp.f
View File

@ -56,7 +56,7 @@ BEGIN_PROVIDER [ integer, N_det_max_jacobi ]
if (exists) then if (exists) then
call ezfio_get_determinants_n_det_max_jacobi(N_det_max_jacobi) call ezfio_get_determinants_n_det_max_jacobi(N_det_max_jacobi)
else else
N_det_max_jacobi = 2000 N_det_max_jacobi = 10000
endif endif
call write_int(output_dets,N_det_max_jacobi,'Lapack diagonalization up to') call write_int(output_dets,N_det_max_jacobi,'Lapack diagonalization up to')
ASSERT (N_det_max_jacobi > 0) ASSERT (N_det_max_jacobi > 0)

37
src/Dets/save_for_qmcchem.irp.f Normal file
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@ -0,0 +1,37 @@
subroutine save_dets_qmcchem
use bitmasks
implicit none
character :: c(mo_tot_num)
integer :: i,k
integer, allocatable :: occ(:,:,:), occ_tmp(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: occ, occ_tmp
call ezfio_set_determinants_det_num(N_det)
call ezfio_set_determinants_det_coef(psi_coef_sorted(1,1))
allocate (occ(elec_alpha_num,N_det,2))
! OMP PARALLEL DEFAULT(NONE) &
! OMP PRIVATE(occ_tmp,i,k)&
! OMP SHARED(N_det,psi_det_sorted,elec_alpha_num, &
! OMP occ,elec_beta_num,N_int)
allocate (occ_tmp(N_int*bit_kind_size,2))
occ_tmp = 0
! OMP DO
do i=1,N_det
call bitstring_to_list(psi_det_sorted(1,1,i), occ_tmp(1,1), elec_alpha_num, N_int )
call bitstring_to_list(psi_det_sorted(1,2,i), occ_tmp(1,2), elec_beta_num, N_int )
do k=1,elec_alpha_num
occ(k,i,1) = occ_tmp(k,1)
occ(k,i,2) = occ_tmp(k,2)
enddo
enddo
! OMP END DO
deallocate(occ_tmp)
! OMP END PARALLEL
call ezfio_set_determinants_det_occ(occ)
call write_int(output_dets,N_det,'Determinants saved for QMC')
deallocate(occ)
end

18
src/Full_CI/full_ci.irp.f
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@ -11,7 +11,7 @@ program cisd
pt2 = 1.d0 pt2 = 1.d0
diag_algorithm = "Lapack" diag_algorithm = "Lapack"
do while (maxval(abs(pt2(1:N_st))) > 1.d-4) do while (maxval(abs(pt2(1:N_st))) > 1.d-5)
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st) call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
call diagonalize_CI call diagonalize_CI
call save_wavefunction call save_wavefunction
@ -25,14 +25,16 @@ program cisd
exit exit
endif endif
enddo enddo
! print *, 'Final step' call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)
print *, 'Final step'
! call remove_small_contributions ! call remove_small_contributions
! call diagonalize_CI ! call diagonalize_CI
! print *, 'N_det = ', N_det print *, 'N_det = ', N_det
! print *, 'N_states = ', N_states print *, 'N_states = ', N_states
! print *, 'PT2 = ', pt2 print *, 'PT2 = ', pt2
! print *, 'E = ', CI_energy print *, 'E = ', CI_energy
! print *, 'E+PT2 = ', CI_energy+pt2 print *, 'E+PT2 = ', CI_energy+pt2
! print *, '-----' print *, '-----'
deallocate(pt2,norm_pert) deallocate(pt2,norm_pert)
end end

42
src/Generators_full/README.rst
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@ -5,3 +5,45 @@ Generators_full Module
All the determinants of the wave function are generators. In this way, the Full CI All the determinants of the wave function are generators. In this way, the Full CI
space is explored. space is explored.
Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L22>`_
For Single reference wave functions, the number of generators is 1 : the
Hartree-Fock determinant
`psi_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L44>`_
For Single reference wave functions, the generator is the
Hartree-Fock determinant
`select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L60>`_
Memo to skip useless selectors
`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L3>`_
Percentage of the norm of the state-averaged wave function to
consider for the generators
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>`_

10
src/Generators_full/generators.irp.f
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@ -57,7 +57,15 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, select_max, (3000) ] BEGIN_PROVIDER [ integer, size_select_max]
implicit none
BEGIN_DOC
! Size of the select_max array
END_DOC
size_select_max = 10000
END_PROVIDER
BEGIN_PROVIDER [ double precision, select_max, (size_select_max) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Memo to skip useless selectors ! Memo to skip useless selectors

33
src/Hartree_Fock/Fock_matrix.irp.f
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@ -260,3 +260,36 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ]
endif endif
END_PROVIDER END_PROVIDER
subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO)
implicit none
integer, intent(in) :: LDFMO ! size(FMO,1)
integer, intent(in) :: LDFAO ! size(FAO,1)
double precision, intent(in) :: FMO(LDFMO,*)
double precision, intent(out) :: FAO(LDFAO,*)
double precision, allocatable :: T(:,:), M(:,:)
! F_ao = S C F_mo C^t S
allocate (T(mo_tot_num_align,mo_tot_num),M(ao_num_align,mo_tot_num))
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
ao_overlap, size(ao_overlap,1), &
mo_coef, size(mo_coef,1), &
0.d0, &
M, size(M,1))
call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, &
M, size(M,1), &
FMO, size(FMO,1), &
0.d0, &
T, size(T,1))
call dgemm('N','T', mo_tot_num,ao_num,mo_tot_num, 1.d0, &
T, size(T,1), &
mo_coef, size(mo_coef,1), &
0.d0, &
M, size(M,1))
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
M, size(M,1), &
ao_overlap, size(ao_overlap,1), &
0.d0, &
FAO, size(FAO,1))
deallocate(T,M)
end

28
src/Hartree_Fock/README.rst
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@ -71,6 +71,9 @@ Documentation
K = Fb - Fa K = Fb - Fa
.br .br
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L263>`_
Undocumented
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L211>`_ `hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L211>`_
Hartree-Fock energy Hartree-Fock energy
@ -83,25 +86,10 @@ Documentation
`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L14>`_ `hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L14>`_
Beta density matrix in the AO basis Beta density matrix in the AO basis
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L31>`_ `run <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L7>`_
Undocumented Undocumented
`insert_new_scf_density_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L19>`_ `scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L2>`_
Undocumented
`it_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L1>`_
Number of the current SCF iteration
`scf_density_matrices <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L9>`_
Density matrices at every SCF iteration
`scf_energies <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L10>`_
Density matrices at every SCF iteration
`scf_interpolation_step <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L64>`_
Undocumented
`scf_iterations <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L89>`_
Undocumented Undocumented
`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>`_
@ -110,12 +98,6 @@ Documentation
`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 Diagonal Fock matrix in the MO basis
`run <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/mo_SCF_iterations.irp.f#L7>`_
Undocumented
`scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/mo_SCF_iterations.irp.f#L2>`_
Undocumented
`do_diis <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L39>`_ `do_diis <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L39>`_
If True, compute integrals on the fly If True, compute integrals on the fly

119
src/Hartree_Fock/SCF.irp.f
View File

@ -1,108 +1,23 @@
BEGIN_PROVIDER [ integer, it_scf ]
implicit none
BEGIN_DOC
! Number of the current SCF iteration
END_DOC
it_scf = 0
END_PROVIDER
BEGIN_PROVIDER [ double precision, SCF_density_matrices, (ao_num_align,ao_num,2,n_it_scf_max) ] program scf
&BEGIN_PROVIDER [ double precision, SCF_energies, (n_it_scf_max) ] call orthonormalize_mos
implicit none call run
BEGIN_DOC
! Density matrices at every SCF iteration
END_DOC
SCF_density_matrices = 0.d0
SCF_energies = 0.d0
END_PROVIDER
subroutine insert_new_SCF_density_matrix
implicit none
integer :: i,j
do j=1,ao_num
do i=1,ao_num
SCF_density_matrices(i,j,1,it_scf) = HF_density_matrix_ao_alpha(i,j)
SCF_density_matrices(i,j,2,it_scf) = HF_density_matrix_ao_beta(i,j)
enddo
enddo
SCF_energies(it_scf) = HF_energy
end end
subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO) subroutine run
use bitmasks
implicit none implicit none
integer, intent(in) :: LDFMO ! size(FMO,1) double precision :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem,get_mo_bielec_integral
integer, intent(in) :: LDFAO ! size(FAO,1) double precision :: E0
double precision, intent(in) :: FMO(LDFMO,*) integer :: i_it, i, j, k
double precision, intent(out) :: FAO(LDFAO,*)
E0 = HF_energy
thresh_SCF = 1.d-10
call damping_SCF
mo_label = "Canonical"
TOUCH mo_label mo_coef
call save_mos
double precision, allocatable :: T(:,:), M(:,:)
! F_ao = S C F_mo C^t S
allocate (T(mo_tot_num_align,mo_tot_num),M(ao_num_align,mo_tot_num))
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
ao_overlap, size(ao_overlap,1), &
mo_coef, size(mo_coef,1), &
0.d0, &
M, size(M,1))
call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, &
M, size(M,1), &
FMO, size(FMO,1), &
0.d0, &
T, size(T,1))
call dgemm('N','T', mo_tot_num,ao_num,mo_tot_num, 1.d0, &
T, size(T,1), &
mo_coef, size(mo_coef,1), &
0.d0, &
M, size(M,1))
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
M, size(M,1), &
ao_overlap, size(ao_overlap,1), &
0.d0, &
FAO, size(FAO,1))
deallocate(T,M)
end
subroutine SCF_interpolation_step
implicit none
integer :: i,j
double precision :: c
if (it_scf == 1) then
return
endif
call random_number(c)
c = c*0.5d0
do j=1,ao_num
do i=1,ao_num
HF_density_matrix_ao_alpha(i,j) = c*SCF_density_matrices(i,j,1,it_scf-1)+SCF_density_matrices(i,j,1,it_scf) * (1.d0 - c)
HF_density_matrix_ao_beta (i,j) = c*SCF_density_matrices(i,j,2,it_scf-1)+SCF_density_matrices(i,j,2,it_scf) * (1.d0 - c)
enddo
enddo
TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
! call Fock_mo_to_ao(Fock_matrix_mo_alpha, size(Fock_matrix_mo_alpha,1),&
! Fock_matrix_alpha_ao, size(Fock_matrix_alpha_ao,1) )
! call Fock_mo_to_ao(Fock_matrix_mo_beta, size(Fock_matrix_mo_beta,1),&
! Fock_matrix_beta_ao, size(Fock_matrix_beta_ao,1) )
! SOFT_TOUCH Fock_matrix_alpha_ao Fock_matrix_beta_ao Fock_matrix_mo_alpha Fock_matrix_mo_beta
end
subroutine scf_iterations
implicit none
integer :: i,j
do i=1,n_it_scf_max
it_scf += 1
SOFT_TOUCH it_scf
mo_coef = eigenvectors_Fock_matrix_mo
TOUCH mo_coef
call insert_new_SCF_density_matrix
print *, HF_energy
if (SCF_energies(it_scf)>SCF_energies(it_scf-1)) then
call SCF_interpolation_step
endif
if (it_scf>1 ) then
if (dabs(SCF_energies(it_scf)-SCF_energies(it_scf-1)) < thresh_SCF) then
exit
endif
endif
enddo
end end

123
src/Hartree_Fock/damping_SCF.irp.f Normal file
View File

@ -0,0 +1,123 @@
subroutine damping_SCF
implicit none
double precision :: E
double precision, allocatable :: D_alpha(:,:), D_beta(:,:)
double precision :: E_new
double precision, allocatable :: D_new_alpha(:,:), D_new_beta(:,:), F_new(:,:)
double precision, allocatable :: delta_alpha(:,:), delta_beta(:,:)
double precision :: lambda, E_half, a, b, delta_D, delta_E, E_min
integer :: i,j,k
logical :: saving
character :: save_char
allocate( &
D_alpha( ao_num_align, ao_num ), &
D_beta( ao_num_align, ao_num ), &
F_new( ao_num_align, ao_num ), &
D_new_alpha( ao_num_align, ao_num ), &
D_new_beta( ao_num_align, ao_num ), &
delta_alpha( ao_num_align, ao_num ), &
delta_beta( ao_num_align, ao_num ))
do j=1,ao_num
do i=1,ao_num
D_alpha(i,j) = HF_density_matrix_ao_alpha(i,j)
D_beta (i,j) = HF_density_matrix_ao_beta (i,j)
enddo
enddo
call write_time(output_hartree_fock)
write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), '====','================','================','================', '===='
write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), ' N ', 'Energy ', 'Energy diff ', 'Density diff ', 'Save'
write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), '====','================','================','================', '===='
E = HF_energy + 1.d0
E_min = HF_energy
delta_D = 0.d0
do k=1,n_it_scf_max
delta_E = HF_energy - E
E = HF_energy
if ( (delta_E < 0.d0).and.(dabs(delta_E) < thresh_scf) ) then
exit
endif
saving = E < E_min
if (saving) then
call save_mos
save_char = 'X'
E_min = E
else
save_char = ' '
endif
write(output_hartree_fock,'(I4,X,F16.10, X, F16.10, X, F16.10, 3X, A )'), &
k, E, delta_E, delta_D, save_char
D_alpha = HF_density_matrix_ao_alpha
D_beta = HF_density_matrix_ao_beta
mo_coef = eigenvectors_fock_matrix_mo
TOUCH mo_coef
D_new_alpha = HF_density_matrix_ao_alpha
D_new_beta = HF_density_matrix_ao_beta
F_new = Fock_matrix_ao
E_new = HF_energy
delta_alpha = D_new_alpha - D_alpha
delta_beta = D_new_beta - D_beta
lambda = 0.5d0
E_half = 0.d0
do while (E_half > E)
HF_density_matrix_ao_alpha = D_alpha + lambda * delta_alpha
HF_density_matrix_ao_beta = D_beta + lambda * delta_beta
TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
mo_coef = eigenvectors_fock_matrix_mo
TOUCH mo_coef
E_half = HF_energy
if ((E_half > E).and.(E_new < E)) then
lambda = 1.d0
exit
else if ((E_half > E).and.(lambda > 1.d-3)) then
lambda = 0.5d0 * lambda
E_new = E_half
else
exit
endif
enddo
a = (E_new + E - 2.d0*E_half)*2.d0
b = -E_new - 3.d0*E + 4.d0*E_half
lambda = -lambda*b/a
D_alpha = (1.d0-lambda) * D_alpha + lambda * D_new_alpha
D_beta = (1.d0-lambda) * D_beta + lambda * D_new_beta
delta_E = HF_energy - E
do j=1,ao_num
do i=1,ao_num
delta_D = delta_D + &
(D_alpha(i,j) - HF_density_matrix_ao_alpha(i,j))*(D_alpha(i,j) - HF_density_matrix_ao_alpha(i,j)) + &
(D_beta (i,j) - HF_density_matrix_ao_beta (i,j))*(D_beta (i,j) - HF_density_matrix_ao_beta (i,j))
enddo
enddo
delta_D = dsqrt(delta_D/dble(ao_num)**2)
HF_density_matrix_ao_alpha = D_alpha
HF_density_matrix_ao_beta = D_beta
TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
mo_coef = eigenvectors_fock_matrix_mo
TOUCH mo_coef
enddo
write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), '====','================','================','================', '===='
write(output_hartree_fock,*)
call write_double(output_hartree_fock, HF_energy, 'Hartree-Fock energy')
call write_time(output_hartree_fock)
deallocate(D_alpha,D_beta,F_new,D_new_alpha,D_new_beta,delta_alpha,delta_beta)
end

23
src/Hartree_Fock/mo_SCF_iterations.irp.f
View File

@ -1,23 +0,0 @@
program scf
call orthonormalize_mos
call run
end
subroutine run
use bitmasks
implicit none
double precision :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem,get_mo_bielec_integral
double precision :: E0
integer :: i_it, i, j, k
E0 = HF_energy
thresh_SCF = 1.d-10
call damping_SCF
mo_label = "Canonical"
TOUCH mo_label mo_coef
call save_mos
end

11
src/MOGuess/README.rst
View File

@ -9,12 +9,13 @@ Needed Modules
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_ * `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_ * `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_ * `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_ * `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_ * `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
Documentation Documentation
============= =============
@ -22,19 +23,19 @@ 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.
`h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L/subroutine h_core_guess/;">`_ `h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_
Undocumented Undocumented
`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L/BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)]/;">`_ `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 matrix of the coefficients of the mos generated by the
orthonormalization by the S^{-1/2} canonical transformation of the aos 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_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#L/BEGIN_PROVIDER [double precision, ao_ortho_lowdin_overlap, (ao_num_align,ao_num)]/;">`_ `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 overlap matrix of the ao_ortho_lowdin
supposed to be the Identity 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#L/BEGIN_PROVIDER [double precision, ao_ortho_lowdin_nucl_elec_integral, (mo_tot_num_align,mo_tot_num)]/;">`_ `ao_ortho_lowdin_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/pot_mo_ortho_lowdin_ints.irp.f#L1>`_
Undocumented Undocumented

5
src/MOs/README.rst
View File

@ -36,12 +36,15 @@ Documentation
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
`cholesky_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/cholesky_mo.irp.f#L1>`_ `cholesky_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/cholesky_mo.irp.f#L1>`_
Cholesky decomposition of MO Density matrix to Cholesky decomposition of AO Density matrix to
generate MOs generate MOs
`mo_density_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/cholesky_mo.irp.f#L44>`_ `mo_density_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/cholesky_mo.irp.f#L44>`_
Density matrix in MO basis Density matrix in MO basis
`mo_density_matrix_virtual <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/cholesky_mo.irp.f#L64>`_
Density matrix in MO basis (virtual MOs)
`mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L22>`_ `mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L22>`_
Molecular orbital coefficients on AO basis set Molecular orbital coefficients on AO basis set
mo_coef(i,j) = coefficient of the ith ao on the jth mo mo_coef(i,j) = coefficient of the ith ao on the jth mo

1
src/MOs/mos.ezfio_config
View File

@ -1,5 +1,4 @@
mo_basis mo_basis
ao_num integer
mo_tot_num integer mo_tot_num integer
mo_coef double precision (ao_basis_ao_num,mo_basis_mo_tot_num) mo_coef double precision (ao_basis_ao_num,mo_basis_mo_tot_num)
mo_label character*(64) mo_label character*(64)

2
src/Makefile.config.example
View File

@ -1,6 +1,6 @@
OPENMP =1 OPENMP =1
PROFILE =0 PROFILE =0
DEBUG = 1 DEBUG = 0
IRPF90_FLAGS+= --align=32 IRPF90_FLAGS+= --align=32
FC = ifort -g FC = ifort -g

2
src/Output/output.irp.f
View File

@ -55,7 +55,7 @@ subroutine write_double(iunit,value,label)
integer, intent(in) :: iunit integer, intent(in) :: iunit
double precision :: value double precision :: value
character*(*) :: label character*(*) :: label
character*(64), parameter :: f = '(A50,G16.8)' character*(64), parameter :: f = '(A50,G24.16)'
character*(50) :: newlabel character*(50) :: newlabel
write(newlabel,'(A,A)') '* ',trim(label) write(newlabel,'(A,A)') '* ',trim(label)
write(iunit,f) newlabel, value write(iunit,f) newlabel, value

20
src/Perturbation/README.rst
View File

@ -82,7 +82,7 @@ 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.
`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/Moller_plesset.irp.f#L/subroutine pt2_moller_plesset(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st)/;">`_ `pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/Moller_plesset.irp.f#L1>`_
compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
.br .br
for the various n_st states. for the various n_st states.
@ -92,7 +92,7 @@ Documentation
e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies) e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies)
.br .br
`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L/subroutine pt2_epstein_nesbet(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)/;">`_ `pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L1>`_
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
.br .br
for the various N_st states. for the various N_st states.
@ -102,7 +102,7 @@ Documentation
e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> ) e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
.br .br
`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L/subroutine pt2_epstein_nesbet_2x2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)/;">`_ `pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L43>`_
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
.br .br
for the various N_st states. for the various N_st states.
@ -112,7 +112,7 @@ Documentation
c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert> c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
.br .br
`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_sc2.irp.f#L/subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)/;">`_ `pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_sc2.irp.f#L2>`_
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
.br .br
for the various N_st states, for the various N_st states,
@ -135,23 +135,23 @@ Documentation
.br .br
H_pert_diag = <HF|H|det_pert> c_pert H_pert_diag = <HF|H|det_pert> c_pert
`repeat_all_e_corr <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_sc2.irp.f#L/double precision function repeat_all_e_corr(key_in)/;">`_ `repeat_all_e_corr <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_sc2.irp.f#L90>`_
Undocumented Undocumented
`fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L/subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,coef_pert_buffer, &>`_ `fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L1>`_
Fill the H_apply buffer with determiants for the selection Fill the H_apply buffer with determiants for the selection
`remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L/subroutine remove_small_contributions/;">`_ `remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L84>`_
Remove determinants with small contributions. N_states is assumed to be Remove determinants with small contributions. N_states is assumed to be
provided. provided.
`selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L/BEGIN_PROVIDER [ double precision, selection_criterion ]/;">`_ `selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L71>`_
Threshold to select determinants. Set by selection routines. Threshold to select determinants. Set by selection routines.
`selection_criterion_factor <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L/&BEGIN_PROVIDER [ double precision, selection_criterion_factor ]/;">`_ `selection_criterion_factor <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L73>`_
Threshold to select determinants. Set by selection routines. Threshold to select determinants. Set by selection routines.
`selection_criterion_min <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L/&BEGIN_PROVIDER [ double precision, selection_criterion_min ]/;">`_ `selection_criterion_min <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L72>`_
Threshold to select determinants. Set by selection routines. Threshold to select determinants. Set by selection routines.

58
src/SC2/README.rst
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@ -8,67 +8,9 @@ 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.
`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/SC2/SC2.irp.f#L1>`_
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
`repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/SC2/SC2.irp.f#L169>`_
Undocumented
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/SC2/cisd_SC2.irp.f#L1>`_ `cisd <http://github.com/LCPQ/quantum_package/tree/master/src/SC2/cisd_SC2.irp.f#L1>`_
Undocumented Undocumented
`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/SC2/diagonalize_CI_SC2.irp.f#L19>`_
Eigenvectors/values of the CI matrix
`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/SC2/diagonalize_CI_SC2.irp.f#L18>`_
Eigenvectors/values of the CI matrix
`ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/SC2/diagonalize_CI_SC2.irp.f#L1>`_
N_states lowest eigenvalues of the CI matrix
`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/SC2/diagonalize_CI_SC2.irp.f#L38>`_
Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix
`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/SC2/pert_sc2.irp.f#L2>`_
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
.br
for the various N_st states,
.br
but with the correction in the denominator
.br
comming from the interaction of that determinant with all the others determinants
.br
that can be repeated by repeating all the double excitations
.br
: you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
.br
that could be repeated to this determinant.
.br
In addition, for the perturbative energetic contribution you have the standard second order
.br
e_2_pert = <psi_i|H|det_pert>^2/(Delta_E)
.br
and also the purely projected contribution
.br
H_pert_diag = <HF|H|det_pert> c_pert
`repeat_all_e_corr <http://github.com/LCPQ/quantum_package/tree/master/src/SC2/pert_sc2.irp.f#L82>`_
Undocumented
Needed Modules Needed Modules

93
src/Selectors_full/README.rst
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@ -2,3 +2,96 @@
Selectors_full Module Selectors_full Module
===================== =====================
Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L27>`_
energy of correlation per determinant respect to the Hartree Fock determinant
.br
for the all the double excitations in the selectors determinants
.br
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
.br
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
.br
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
`double_index_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L4>`_
degree of excitation respect to Hartree Fock for the wave function
.br
for the all the selectors determinants
.br
double_index_selectors = list of the index of the double excitations
.br
n_double_selectors = number of double excitations in the selectors determinants
`e_corr_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L28>`_
energy of correlation per determinant respect to the Hartree Fock determinant
.br
for the all the double excitations in the selectors determinants
.br
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
.br
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
.br
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
`exc_degree_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L3>`_
degree of excitation respect to Hartree Fock for the wave function
.br
for the all the selectors determinants
.br
double_index_selectors = list of the index of the double excitations
.br
n_double_selectors = number of double excitations in the selectors determinants
`n_double_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L5>`_
degree of excitation respect to Hartree Fock for the wave function
.br
for the all the selectors determinants
.br
double_index_selectors = list of the index of the double excitations
.br
n_double_selectors = number of double excitations in the selectors determinants
`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L26>`_
For Single reference wave functions, the number of selectors is 1 : the
Hartree-Fock determinant
`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L48>`_
Determinants on which we apply <i|H|psi> for perturbation.
`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L49>`_
Determinants on which we apply <i|H|psi> for perturbation.
`psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L21>`_
Undocumented
`threshold_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L3>`_
Percentage of the norm of the state-averaged wave function to
consider for the selectors
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>`_

3
src/SingleRefMethod/README.rst
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@ -19,6 +19,9 @@ Documentation
For Single reference wave functions, the generator is the For Single reference wave functions, the generator is the
Hartree-Fock determinant Hartree-Fock determinant
`select_max <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod/generators.irp.f#L43>`_
Memo to skip useless selectors
Needed Modules Needed Modules

1
src/SingleRefMethod/generators.irp.f
View File

@ -28,6 +28,7 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
call get_excitation_degree(HF_bitmask,psi_det(1,1,j),degree,N_int) call get_excitation_degree(HF_bitmask,psi_det(1,1,j),degree,N_int)
if (degree == 0) then if (degree == 0) then
k = j k = j
exit
endif endif
end do end do

122
src/Utils/LinearAlgebra.irp.f
View File

@ -48,7 +48,6 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
stop stop
endif endif
!$OMP PARALLEL DEFAULT(NONE) & !$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(S_half,U,D,Vt,n,C,m) & !$OMP SHARED(S_half,U,D,Vt,n,C,m) &
!$OMP PRIVATE(i,j,k) !$OMP PRIVATE(i,j,k)
@ -178,7 +177,7 @@ subroutine apply_rotation(A,LDA,R,LDR,B,LDB,m,n)
call dgemm('N','N',m,n,n,1.d0,A,LDA,R,LDR,0.d0,B,LDB) call dgemm('N','N',m,n,n,1.d0,A,LDA,R,LDR,0.d0,B,LDB)
end end
subroutine lapack_diag(eigvalues,eigvectors,H,nmax,n) subroutine lapack_diagd(eigvalues,eigvectors,H,nmax,n)
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Diagonalize matrix H ! Diagonalize matrix H
@ -244,3 +243,122 @@ subroutine lapack_diag(eigvalues,eigvectors,H,nmax,n)
enddo enddo
deallocate(A,eigenvalues) deallocate(A,eigenvalues)
end end
subroutine lapack_diag(eigvalues,eigvectors,H,nmax,n)
implicit none
BEGIN_DOC
! Diagonalize matrix H
!
! H is untouched between input and ouptut
!
! eigevalues(i) = ith lowest eigenvalue of the H matrix
!
! eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
!
END_DOC
integer, intent(in) :: n,nmax
double precision, intent(out) :: eigvectors(nmax,n)
double precision, intent(out) :: eigvalues(n)
double precision, intent(in) :: H(nmax,n)
double precision,allocatable :: eigenvalues(:)
double precision,allocatable :: work(:)
double precision,allocatable :: A(:,:)
integer :: lwork, info, i,j,l,k, liwork
allocate(A(nmax,n),eigenvalues(n))
! print*,'Diagonalization by jacobi'
! print*,'n = ',n
A=H
lwork = 2*n*n + 6*n+ 1
allocate (work(lwork))
lwork = -1
call DSYEV( 'V', 'U', n, A, nmax, eigenvalues, work, lwork, &
info )
if (info < 0) then
print *, irp_here, ': DSYEV: the ',-info,'-th argument had an illegal value'
stop 2
endif
lwork = int( work( 1 ) )
deallocate (work)
allocate (work(lwork))
call DSYEV( 'V', 'U', n, A, nmax, eigenvalues, work, lwork, &
info )
deallocate(work)
if (info < 0) then
print *, irp_here, ': DSYEV: the ',-info,'-th argument had an illegal value'
stop 2
else if( info > 0 ) then
write(*,*)'DSYEV Failed'
stop 1
end if
eigvectors = 0.d0
eigvalues = 0.d0
do j = 1, n
eigvalues(j) = eigenvalues(j)
do i = 1, n
eigvectors(i,j) = A(i,j)
enddo
enddo
deallocate(A,eigenvalues)
end
subroutine lapack_partial_diag(eigvalues,eigvectors,H,nmax,n,n_st)
implicit none
BEGIN_DOC
! Diagonalize matrix H
!
! H is untouched between input and ouptut
!
! eigevalues(i) = ith lowest eigenvalue of the H matrix
!
! eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
!
END_DOC
integer, intent(in) :: n,nmax,n_st
double precision, intent(out) :: eigvectors(nmax,n)
double precision, intent(out) :: eigvalues(n)
double precision, intent(in) :: H(nmax,n)
double precision,allocatable :: work(:)
integer ,allocatable :: iwork(:), isuppz(:)
double precision,allocatable :: A(:,:)
integer :: lwork, info, i,j,l,k,m, liwork
allocate(A(nmax,n))
A=H
lwork = 2*n*n + 6*n+ 1
liwork = 5*n + 3
allocate (work(lwork),iwork(liwork),isuppz(2*N_st))
lwork = -1
liwork = -1
call DSYEVR( 'V', 'I', 'U', n, A, nmax, 0.d0, 0.d0, 1, n_st, 1.d-10, m, eigvalues, eigvectors, nmax, isuppz, work, lwork, &
iwork, liwork, info )
if (info < 0) then
print *, irp_here, ': DSYEVR: the ',-info,'-th argument had an illegal value'
stop 2
endif
lwork = int( work( 1 ) )
liwork = iwork(1)
deallocate (work,iwork)
allocate (work(lwork),iwork(liwork))
call DSYEVR( 'V', 'I', 'U', n, A, nmax, 0.d0, 0.d0, 1, n_st, 1.d-10, m, eigvalues, eigvectors, nmax, isuppz, work, lwork, &
iwork, liwork, info )
deallocate(work,iwork)
if (info < 0) then
print *, irp_here, ': DSYEVR: the ',-info,'-th argument had an illegal value'
stop 2
else if( info > 0 ) then
write(*,*)'DSYEVR Failed'
stop 1
end if
deallocate(A)
end

6
src/Utils/README.rst
View File

@ -92,7 +92,7 @@ Documentation
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#L472>`_ `hermite <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L477>`_
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#L201>`_
@ -108,10 +108,10 @@ Documentation
\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#L528>`_ `rint1 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L533>`_
Standard version of rint Standard version of rint
`rint_large_n <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L497>`_ `rint_large_n <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L502>`_
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#L421>`_ `rint_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L421>`_