fixed gfortran

Notes_CSF/TODO.org

@@ -1,29 +0,0 @@
-* popcnt pour avoir les determinants par NSOMO
-* Trier par Nsomo
-* Tableau (i) -> indice du 1er CFG qui a i SOMO
-* Boucler sur toutes les CFG mono-excitees par rapport a toutes les autres
-
-* p,q,cfg -> 0|1|2|3 (Type d'excitation)
-
-
-222200000000
-000010100101
-p->q
-222200200000
-000000000101
-
-SOMO->SOMO
-
-DOMO -> SOMO
-
-do p in DO
-  do q in not(DO or SO)
-    p->q + 2 DOMO->VMO
-
-
-do p in DO
-  do q in not(DO or SO)
-    p->q + 2 DOMO->VMO
-DOMO -> VMO
-test si bit=1 dans DO
-test si bit=1 dans VO

Notes_CSF/Theory_CFG_CIPSI.org

@@ -1,184 +0,0 @@
-#+TITLE: CFG CIPSI
-#+AUTHOR: Vijay Gopal Chilkuri
-#+EMAIL: vijay.gopal.c@gmail.com
-#+DATE: 2020-12-08 Tue 08:27
-#+startup: latexpreview
-#+STARTUP: inlineimages
-
-
-#+LATEX_HEADER: \usepackage{braket}
-
-* Biblio
-* Theoretical background
-
-  Here we describe the main theoretical background and definitions of the
-  Configuration (CFG) based CIPSI algorithm. The outline of the document is as follows.
-  First, we give some definitions of the CFG many-particle basis follwed by the
-  definitions of the overlap, one-particle, and two-particle matrix-elements. Finally,
-  an algorithm is presented for the sigma-vector (\( \sigma \)-vector defined later) calculation using
-  the CFG basis.
-
-
-** Definitinon of CI basis
-
-    In CFG based CIPSI, the wavefunction is represented in CFG basis
-    as shown in Eq: [[Eq:definebasis1]].
-
-    #+LATEX: \newcommand{\Ncfg}{N_{\text{CFG}}}
-    #+LATEX: \newcommand{\Ncsf}{N_{\text{CSF}}}
-    #+LATEX: \newcommand{\Nsomo}{N_{\text{SOMO}}}
-    #+NAME: Eq:definebasis1
-    \begin{equation}
-    \ket{\Psi} = \sum_{i=1}^{\Ncfg} \sum_{j=1}^{\Ncsf(i)} c_{ij} {^S\ket{\Phi^j_i}}
-    \end{equation}
-
-
-    where the \(\ket{\Phi^j_i}\) represent Configuration State Functions (CSFs)
-    which are expanded in terms of Bonded functions (BFs) as shown in
-    [[Eq:definebasis2]].
-    #+NAME: Eq:definebasis2
-    \begin{equation}
-    \ket{\Phi^j_i} = \sum_k O^{\Nsomo(i)}_{kj} \ket{^S\phi_k(i,j)}
-    \end{equation}
-    where the functions \(\ket{^S\phi_k(i,j)}\) represent the BFs for the CFG
-    \(\ket{^S\Phi_i}\).
-    The coefficients \(O^b_{a,k}\) depend only on the number of SOMOs
-    in \(\Phi_i\).
-
-    Each CFG contains a list of CSFs related to it which describes the
-    spin part of the wavefunction (see Eq: [[Eq:definebasis3]]) which is
-    encoded in the BFs as shown below in Eq: [[Eq:definebasis5]].
-
-
-    #+NAME: Eq:definebasis3
-    \begin{equation}
-    \ket{^S\Phi_i} = \left\{ \ket{^S\Phi^1_i}, \ket{^S\Phi^2_i}, \dots, \ket{^s\Phi^{\Ncsf}_i} \right\}
-    \end{equation}
-
-
-
-    #+NAME: Eq:definebasis4
-    \begin{equation}
-    \mathbf{c}_i = \left\{ c^1_i, c^2_i, \dots, c^{\Ncsf}_i \right\}
-    \end{equation}
-
-
-    Each of the CSFs belonging to the CFG \(\ket{^S\Phi_i}\) have coefficients
-    associated to them as shown in Eq: [[Eq:definebasis4]]. Crucially, the bonded functions
-    defined in Eq: [[Eq:definebasis5]] are not northogonal to each other.
-
-
-    #+NAME: Eq:definebasis5
-    \begin{equation}
-    \ket{^S\phi_k(i,j)} = (a\bar{a})\dots (b\ c) (d (e
-    \end{equation}
-    $i$ is the index of the CFG and $j$ determines the coupling.
-
-
-    The bonded functions are made up of products of slater determinants. There are
-    three types of determinants, first, the closed shell pairs \((a\bar{a})\). Second,
-    the open-shell singlet pairs \((b\ c)\) which are expanded as
-    \((b\ c) = \frac{\ket{b\bar{c}}-\ket{\bar{b}c}}{\sqrt{2}}\). Third, the
-    open-shell SOMOs which are coupled parallel and account for the total spin of the
-    wavefunction \((l (m \dots\). They are shown as open brackets.
-
-** Overlap of the wavefunction
-
-    Once the wavefunction has been expanded in terms of the CSFs, the most fundamental
-    operation is to calculate the overlap between two states. The overlap in the
-    basis of CSFs is defined as shown in Eq: [[Eq:defineovlp1]].
-
-
-    #+NAME: Eq:defineovlp1
-    \begin{equation}
-    \braket{^S\Phi_i|^S\Phi_j} = \sum_{kl} C_i C_j \braket{^S\Psi^k_i|^S\Psi^l_j}
-    \end{equation}
-
-
-    Where the sum is over the CSFs \(k\) and \(l\) corresponding to the \(i\)
-    and \(j\) CFGs respectively. The overlap between the CSFs can be expanded in terms
-    of the BFs using the definition given in Eq: [[Eq:definebasis2]] and
-    Eq: [[Eq:definebasis3]] as given in Eq: [[Eq:defineovlp2]].
-
-
-    #+NAME: Eq:defineovlp2
-    \begin{equation}
-    \braket{^S\Phi^k_i|^S\Phi^l_j} = \sum_m \sum_n \left( O^k_{i,m}\right)^{\dagger} \braket{^S\phi_m(i,k)|^S\phi_n(j,l)} O^l_{j,n}
-    \end{equation}
-
-
-    Therefore, the overlap between two CSFs can be expanded in terms of the overlap
-    between the constituent BFs. The overlap matrix \(S_{mn}\) is of dimension \(\left( N^k_{N_{BF}} , N^l_{N_{BF}} \right)\).
-    The equation shown above (Eq: [[Eq:defineovlp2]]) can be written in marix-form as
-    shown below in Eq: [[Eq:defineovlp3]].
-
-    #+NAME: Eq:defineovlp3
-    \begin{equation}
-    \braket{^S\Phi_i|^S\Phi_j} = \left( C_{i,1} \right)^{\dagger} \mathbf{O}_i\cdot\mathbf{S}_{ij}\cdot\mathbf{O}_j C_{j,1}
-    \end{equation}
-
-
-    Note that the overlap between two CFGs does not depend on the orbital
-    labels. It only depends on the number of Singly Occupied Molecular Orbitals
-    (SOMOs) therefore it can be pretabulated. Actually, it is possible to
-    redefine the CSFs in terms of a linear combination of BFs such that
-    \(S_{ij}\) becomes the identity matrix. In this case, one needs to store the
-    orthogonalization matrix \(\mathbf{\tilde{O}}_i\) which is given by
-    \(\mathbf{O}_i\cdot S^{1/2}_i\) for a given CFG \(i\). Note that the a CFG
-    \(i\) is by definition of an orthonormal set of MOs automatically orthogonal
-    to a CFG \(j\) with a different occupation.
-
-** Definition of matrix-elements
-
-    The matrix-element (ME) evaluation follows a similar logic as the evalulation of
-    the overlap. However, here the metric is the one-, or two-particle operator \(\hat{E}_{pq}\)
-    or \(\hat{E}_{pq}\hat{E}_{rs}\) as shown in Eq: [[Eq:defineme1]] and Eq: [[Eq:defineme2]].
-
-    #+NAME: Eq:defineme1
-    \begin{equation}
-    \braket{^S\Phi^k_i|\hat{O}_{pq}|^S\Phi^l_j} = \left( C_{i,1} \right)^{\dagger} \mathbf{O}_i\cdot\mathbf{A}^{pq}_{ij}\cdot\mathbf{O}_j C_{j,1}
-    \end{equation}
-
-    #+NAME: Eq:defineme2
-    \begin{equation}
-    \braket{^S\Phi^k_i|\hat{O}_{pq,rs}|^S\Phi^l_j} = \sum_K \left( C_{i,1} \right)^{\dagger} \mathbf{O}_i\cdot\mathbf{A}^{pq}_{ik}\cdot\mathbf{O}_k \mathbf{O}_k\cdot\mathbf{A}^{rs}_{kj}\cdot\mathbf{O}_j  C_{j,1}
-    \end{equation}
-
-
-    Where, \(\hat{O}_{pq}\) and \(hat{O}_{pq,rs}\) represent an arbitrary one-, and
-    two-particle operators respectively. Importantly, the one-, and two-particle
-    matrix-element evaluation can be recast into an effecient matrix multiplication
-    form which is crucial for a fast evaluation of the action of the operators
-    \(\hat{O}_{pq}\) and \(hat{O}_{pq,rs}\). The matrix \(\mathbf{A}^{pq}_{ij}\) contains
-    the result of the operation \(\braket{^S\Phi^k_i|\hat{O}_{pq}|^S\Phi^l_j}\) in terms
-    of BFs and is therefore of size \(NCSF(i) \textit{x} NBF(i)\). In this formulation, the determinant basis is entirely avoided.
-    Note that the size and contents of the matrix \(\mathbf{A}^{pq}_{ij}\) depends
-    only on the total number of SOMOs and the total spin \(S\), therefore, an optimal
-    prototyping scheme can be deviced for a rapid calculaiton of these matrix contractions.
-    The resolution of identity (RI) is used to evaluate the two-particle operator since
-    this alleviates the necessacity to explicity construct two-particle matrix-elements
-    \(\braket{^S\Phi^k_i|\hat{O}_{pq,rs}|^S\Phi^l_j}\) directly.
-
-** Sigma-vector evaluation
-
-    Once the \(\mathbf{A}^{pq}_{ij}\) matrices have been constructed for the given
-    selected list of CFGs, the prototype lists for the \(\mathbf{A}^{pq}_{ij}\) matrices
-    can be constructed. Following this, one can proceede to the evaluation of the sigma-vector
-    as defined in the Eq [[Eq:definesigma1]].
-
-
-    #+NAME: Eq:definesigma1
-    \begin{equation}
-    \sigma = \sum_{pq} \tilde{h}_{pq}\hat{E}_{pq}|\ket{^S\Phi^l_j} + \frac{1}{2}\sum_{pq,rs} g_{pq,rs} \hat{E}_{pq}\hat{E}_{rs}|\ket{^S\Phi^l_j}
-    \end{equation}
-
-    The one-electron part of the sigma-vector can be calculated as shown in Eq: [[Eq:defineme1]]
-    and the two-electron part can be calculated using the RI as shown in Eq: [[Eq:defineme2]].
-    The most expensive part involves the two-particle operator as shown on the RHS of Eq: [[Eq:definesigma1]].
-    In this CFG formulation, the cost intensive part of the sigma-vector evaluation has been recast
-    into an efficient BLAS matrix multiplication operation. Therefore, this formulation is the most efficient
-    albeit at the cost of storing the prototype matrices \(\mathbf{A}^{pq}_{ij}\). However, where the total spin
-    is small and the largest number of SOMOs does not exceed 14, the \(\mathbf{A}^{pq}_{ij}\) matrices
-    can be stored in memory.
-
-

RELEASE_NOTES.org

@@ -73,7 +73,7 @@
     - Added Shank function
     - Added utilities for periodic calculations
     - Added ~V_ne_psi_energy~
-    - Added ~h_core_huess~ routine
+    - Added ~h_core_guess~ routine
     - Fixed Laplacians in real space (indices)
     - 
 

src/two_body_rdm/two_e_dm_mo.irp.f

@@ -1,4 +1,4 @@
-BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num,1)]
+BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)]
    implicit none
    BEGIN_DOC
    ! two_e_dm_bb_mo(i,j,k,l,istate) =  STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons
@@ -29,12 +29,12 @@ BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num,1)]
       jorb = list_core_inact_act(j)
       do i=1,mo_num
         iorb = list_core_inact_act(i)
-        two_e_dm_mo(iorb,jorb,korb,lorb,1) = state_av_full_occ_2_rdm_spin_trace_mo(i,j,k,l)
+        two_e_dm_mo(iorb,jorb,korb,lorb) = state_av_full_occ_2_rdm_spin_trace_mo(i,j,k,l)
       enddo
      enddo
     enddo
    enddo
-   two_e_dm_mo(:,:,:,:,:) = two_e_dm_mo(:,:,:,:,:) * 2.d0
+   two_e_dm_mo(:,:,:,:) = two_e_dm_mo(:,:,:,:) * 2.d0
 
  END_PROVIDER