Skip to content

Fix array dimension types #8

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Open
edeustua wants to merge 3 commits into
base: dev
Choose a base branch
from
Open

Fix array dimension types #8

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
3 commits
Select commit Hold shift + click to select a range
714a0bc
Fix array dimension types
edeustua Jul 31, 2022
f9c36fe
Fix array creation
edeustua Jul 31, 2022
13b5127
Remove std in static_cast
edeustua Jul 31, 2022
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 1 addition & 1 deletion src/Cal_D3.f
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -84,4 +84,4 @@ subroutine Cal_D3(N0,N1,N2,N3,
D3D2(b,a,i)=-PP
enddo;enddo;enddo
C
end
end subroutine
38 changes: 18 additions & 20 deletions src/cct3.cc
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -47,7 +47,8 @@

#include "fortran.h"
#include <cstdarg>

#include <cstddef>
#include <cmath>

// This allows us to be lazy in getting the spaces in DPD calls
#define ID(x) ints.DPD_ID(x)
Expand Down Expand Up @@ -97,8 +98,8 @@ void create_oei(int* sp_ord_inv, SharedMatrix moH, double* onebody, double ints_
// Walk through moH and save the non-zero values
double tmp_e;
int offset = 0;
int i = 0;
int a = 0;
std::size_t i = 0;
std::size_t a = 0;
for (int h=0; h<moH->nirrep(); ++h) {
for (int m=0; m<moH->rowdim(h); ++m) {
for (int n=0; n<=m; ++n) {
Expand All @@ -118,12 +119,12 @@ void create_oei(int* sp_ord_inv, SharedMatrix moH, double* onebody, double ints_
}
}

void create_tei(int* sp_ord, int nirrep, dpdbuf4& K, double* twobody, double ints_tolerance, int norb)
void create_tei(int* sp_ord, int nirrep, dpdbuf4& K, double* twobody, double ints_tolerance, std::size_t norb)
{
int a = 0;
int b = 0;
int i = 0;
int j = 0;
std::size_t a = 0;
std::size_t b = 0;
std::size_t i = 0;
std::size_t j = 0;
double tmp_e;

for(int h = 0; h < nirrep; ++h){
Expand Down Expand Up @@ -229,9 +230,6 @@ SharedWavefunction cct3(SharedWavefunction ref_wfn, Options& options)
double corl_e_sec = 0.0;
std::array<double, 3> dipole_field = {0.0, 0.0, 0.0};

// Aux vars
int i;

// Integrals for CC
double *onebody = NULL;
double *twobody = NULL;
Expand Down Expand Up @@ -300,10 +298,10 @@ SharedWavefunction cct3(SharedWavefunction ref_wfn, Options& options)
int docc = doccpi.sum();
int norbs = norb.sum();

//std::cout << nalpha << " " << nbeta << "\n";
//std::cout << socc << " " << docc << " " << norbs << "\n";
std::size_t onebody_dim = std::pow(norbs, 2);
std::size_t twobody_dim = std::pow(norbs, 4);


//exit(1);
if (froz > docc) {
throw PSIEXCEPTION("Number of frozen orbitals is too large!");
}
Expand All @@ -314,22 +312,22 @@ SharedWavefunction cct3(SharedWavefunction ref_wfn, Options& options)


// Initialize integral arrays for Fortran
onebody = new double[norbs*norbs];
twobody = new double[norbs*norbs*norbs*norbs];
onebody = new double[onebody_dim];
twobody = new double[twobody_dim];
sp_eigv = new double[norbs];
sp_ord = new int[norbs];
sp_ord_inv = new int[norbs];

for (i = 0; i < norbs; i++) {
for (std::size_t i = 0; i < norbs; i++) {
sp_eigv[i] = 0;
sp_ord[i] = 0;
sp_ord_inv[i] = 0;
}

for (i = 0; i < norbs*norbs; i++) {
for (std::size_t i = 0; i < onebody_dim; i++) {
onebody[i] = 0.0;
}
for (i = 0; i < norbs*norbs*norbs*norbs; i++) {
for (std::size_t i = 0; i < twobody_dim; i++) {
twobody[i] = 0.0;
}

Expand Down Expand Up @@ -359,7 +357,7 @@ SharedWavefunction cct3(SharedWavefunction ref_wfn, Options& options)
0, "MO Ints (AA|AA)");

// Create two electron integral array and sort
create_tei(sp_ord_inv, nirrep, K, twobody, ints_tol, norbs);
create_tei(sp_ord_inv, nirrep, K, twobody, ints_tol, static_cast<std::size_t>(norbs));

global_dpd_->buf4_close(&K);

Expand Down