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few modifs

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This commit is contained in:
Abdallah Ammar 2024-11-28 18:41:00 +01:00
parent e43a56e042
commit 1a091a0707
4 changed files with 18 additions and 14 deletions
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7
src/RPA/phRRPA.f90
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@ -32,6 +32,7 @@ subroutine phRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,
integer :: i integer :: i
integer :: ispin integer :: ispin
logical :: dRPA logical :: dRPA
double precision :: t1, t2
double precision :: lambda double precision :: lambda
double precision,allocatable :: Aph(:,:) double precision,allocatable :: Aph(:,:)
double precision,allocatable :: Bph(:,:) double precision,allocatable :: Bph(:,:)
@ -72,10 +73,16 @@ subroutine phRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,
ispin = 1 ispin = 1
!call wall_time(t1)
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,Aph) call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,Aph)
!call wall_time(t2)
!print *, "wall time for A on CPU (sec) = ", t2 - t1
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph) if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph)
!call wall_time(t1)
call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
!call wall_time(t2)
!print *, "wall time diag A on CPU (sec) = ", t2 - t1
call print_excitation_energies('phRPA@RHF','singlet',nS,Om) call print_excitation_energies('phRPA@RHF','singlet',nS,Om)
call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)

1
src/cuda/src/diag_dense_dsy_mat.cu
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@ -10,6 +10,7 @@ extern "C" void diag_dn_dsyevd(int n, int *info, double *W, double *A) {
cusolverDnHandle_t cusolverH = NULL; cusolverDnHandle_t cusolverH = NULL;
cusolverEigMode_t jobz = CUSOLVER_EIG_MODE_VECTOR; // Compute eigenvalues and eigenvectors cusolverEigMode_t jobz = CUSOLVER_EIG_MODE_VECTOR; // Compute eigenvalues and eigenvectors
cublasFillMode_t uplo = CUBLAS_FILL_MODE_UPPER; // Upper triangular part of the matrix is stored cublasFillMode_t uplo = CUBLAS_FILL_MODE_UPPER; // Upper triangular part of the matrix is stored
//cublasFillMode_t uplo = CUBLAS_FILL_MODE_LOWER; // Upper triangular part of the matrix is stored
int lwork = 0; int lwork = 0;
double *work = NULL; double *work = NULL;

4
src/cuda/src/ph_drpa_tda_sing.c
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@ -83,10 +83,6 @@ void ph_drpa_tda_sing(int nO, int nBas, int nS, double *h_eps, double *h_ERI,
"cudaMemcpy", __FILE__, __LINE__); "cudaMemcpy", __FILE__, __LINE__);
check_Cuda_Errors(cudaMemcpy(h_Omega, d_Omega, nS * sizeof(double), cudaMemcpyDeviceToHost), check_Cuda_Errors(cudaMemcpy(h_Omega, d_Omega, nS * sizeof(double), cudaMemcpyDeviceToHost),
"cudaMemcpy", __FILE__, __LINE__); "cudaMemcpy", __FILE__, __LINE__);
cudaEventRecord(start, 0);
diag_dn_dsyevd(nS, d_info, d_Omega, d_A);
check_Cuda_Errors(cudaGetLastError(), "cudaGetLastError", __FILE__, __LINE__);
cudaEventRecord(stop, 0); cudaEventRecord(stop, 0);
cudaEventSynchronize(stop); cudaEventSynchronize(stop);
cudaEventElapsedTime(&elapsedTime, start, stop); cudaEventElapsedTime(&elapsedTime, start, stop);

20
src/utils/read_dipole_integrals.f90
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@ -20,7 +20,7 @@ subroutine read_dipole_integrals(working_dir,nBas,R)
double precision,intent(out) :: R(nBas,nBas,ncart) double precision,intent(out) :: R(nBas,nBas,ncart)
integer :: status, ios integer :: ios
character(len=256) :: file_path character(len=256) :: file_path
@ -29,9 +29,9 @@ subroutine read_dipole_integrals(working_dir,nBas,R)
R(:,:,:) = 0d0 R(:,:,:) = 0d0
file_path = trim(working_dir) // '/int/x.dat' file_path = trim(working_dir) // '/int/x.dat'
open(unit=21, file=file_path, status='old', action='read', iostat=status) open(unit=21, file=file_path, status='old', action='read', iostat=ios)
if(status /= 0) then if(ios /= 0) then
print *, "Error opening file: ", file_path print *, "Error opening file: ", file_path
stop stop
@ -39,7 +39,7 @@ subroutine read_dipole_integrals(working_dir,nBas,R)
else else
do do
read(21, '(I5, I5, E25.17)', iostat=ios) mu, nu, Dip read(21, '(I7, I7, E25.17)', iostat=ios) mu, nu, Dip
if(ios /= 0) exit if(ios /= 0) exit
R(mu,nu,1) = Dip R(mu,nu,1) = Dip
R(nu,mu,1) = Dip R(nu,mu,1) = Dip
@ -52,9 +52,9 @@ subroutine read_dipole_integrals(working_dir,nBas,R)
! --- ! ---
file_path = trim(working_dir) // '/int/y.dat' file_path = trim(working_dir) // '/int/y.dat'
open(unit=22, file=file_path, status='old', action='read', iostat=status) open(unit=22, file=file_path, status='old', action='read', iostat=ios)
if(status /= 0) then if(ios /= 0) then
print *, "Error opening file: ", file_path print *, "Error opening file: ", file_path
stop stop
@ -62,7 +62,7 @@ subroutine read_dipole_integrals(working_dir,nBas,R)
else else
do do
read(22, '(I5, I5, E25.17)', iostat=ios) mu, nu, Dip read(22, '(I7, I7, E25.17)', iostat=ios) mu, nu, Dip
if(ios /= 0) exit if(ios /= 0) exit
R(mu,nu,2) = Dip R(mu,nu,2) = Dip
R(nu,mu,2) = Dip R(nu,mu,2) = Dip
@ -75,9 +75,9 @@ subroutine read_dipole_integrals(working_dir,nBas,R)
! --- ! ---
file_path = trim(working_dir) // '/int/z.dat' file_path = trim(working_dir) // '/int/z.dat'
open(unit=23, file=file_path, status='old', action='read', iostat=status) open(unit=23, file=file_path, status='old', action='read', iostat=ios)
if(status /= 0) then if(ios /= 0) then
print *, "Error opening file: ", file_path print *, "Error opening file: ", file_path
stop stop
@ -85,7 +85,7 @@ subroutine read_dipole_integrals(working_dir,nBas,R)
else else
do do
read(23, '(I5, I5, E25.17)', iostat=ios) mu, nu, Dip read(23, '(I7, I7, E25.17)', iostat=ios) mu, nu, Dip
if(ios /= 0) exit if(ios /= 0) exit
R(mu,nu,3) = Dip R(mu,nu,3) = Dip
R(nu,mu,3) = Dip R(nu,mu,3) = Dip