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some cleanup and commenting of code in oeproperties
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@vtripath65
vtripath65 committed Jun 18, 2024
1 parent b2eb6d9 commit 5cb732a
Showing 1 changed file with 30 additions and 104 deletions.
134 changes: 30 additions & 104 deletions src/modules/quick_oeproperties_module.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -2,6 +2,12 @@
!---------------------------------------------------------------------!
! Created by Etienne Palos on 01/20/2024 !
! Contributor: Vikrant Tripathy !
! !
! Purpose: " Compute electrostatic properties on grid points " !
! !
! Capabilities: !
! - ESP Serial and MPI !
! - EField Serial !
! !
! Copyright (C) 2024-2025 !
! !
Expand All @@ -14,6 +20,7 @@ module quick_oeproperties_module
public :: compute_esp, compute_efield

contains

!----------------------------------------------------------------------------!
! This is the subroutine that "computes" the Electrostatic Potential (ESP) !
! at a given point , V(r) = V_nuc(r) + V_elec(r), and prints it to file.prop !
Expand Down Expand Up @@ -51,17 +58,16 @@ subroutine compute_esp(ierr)

ierr = 0

! Allocates & initiates ESP_NUC and ESP_ELEC arrays
! Allocates ESP_NUC and ESP_ELEC arrays
allocate(esp_nuclear(quick_molspec%nextpoint))
allocate(esp_electronic(quick_molspec%nextpoint))
#ifdef MPIV
allocate(esp_electronic_aggregate(quick_molspec%nextpoint))
#endif


! ESP_ELEC array need initialization as we will be iterating
! over shells and updating ESP_ELEC.
esp_electronic(:) = 0.0d0
#ifdef MPIV
esp_electronic_aggregate(:) = 0.0d0
#endif

RECORD_TIME(timer_begin%TESPGrid)

Expand All @@ -70,15 +76,18 @@ subroutine compute_esp(ierr)
call esp_nuc(ierr, igridpoint, esp_nuclear(igridpoint))
end do

! Computes ESP_ELEC

! Computes ESP_ELEC
! Sum over contributions from different shell pairs
#ifdef MPIV
! MPI parallellization is performed over shell-pairs
! Different processes consider different shell-pairs
do Ish=1,mpi_jshelln(mpirank)
IIsh=mpi_jshell(mpirank,Ish)
do JJsh=IIsh,jshell
call esp_shell_pair(IIsh, JJsh, esp_electronic)
enddo
enddo
! MPI_REDUCE is called to sum over esp_electronic obtained from all the processes
call MPI_REDUCE(esp_electronic, esp_electronic_aggregate, quick_molspec%nextpoint, &
MPI_double_precision, MPI_SUM, 0, MPI_COMM_WORLD, mpierror)
#else
Expand All @@ -91,7 +100,8 @@ subroutine compute_esp(ierr)

RECORD_TIME(timer_end%TESPGrid)
timer_cumer%TESPGrid=timer_cumer%TESPGrid+timer_end%TESPGrid-timer_begin%TESPGrid


! Sum the nuclear and electronic part of ESP and print
if (master) then
call quick_open(iESPFile,espFileName,'U','F','R',.false.,ierr)
#ifdef MPIV
Expand All @@ -110,7 +120,7 @@ subroutine compute_esp(ierr)
end subroutine compute_esp

!---------------------------------------------------------------------------------------------!
! This subroutine formats and prints the ESP data to file.prop !
! This subroutine formats and prints the ESP data to "file.esp" !
!---------------------------------------------------------------------------------------------!
subroutine print_esp(esp_nuclear, esp_electronic, nextpoint, ierr)
use quick_molspec_module, only: quick_molspec
Expand Down Expand Up @@ -195,7 +205,8 @@ end subroutine esp_nuc

!----------------------------------------------------------------------------------!
! This is the subroutine that "computes" the Electric Field (EFIELD) !
! at a given point , E(x,y,z) = E_nuc(x,y,z) + E_elec(x,y,z), printingto file.prop !
! at a given point , E(x,y,z) = E_nuc(x,y,z) + E_elec(x,y,z), printing the !
! result to file.efield !
! !
!----------------------------------------------------------------------------------!
subroutine compute_efield(ierr)
Expand Down Expand Up @@ -225,27 +236,26 @@ subroutine compute_efield(ierr)

ierr = 0

! Allocates & initiates EFIELD_NUC and EFIELD_ELEC arrays
! Allocates efield_nuclear and efield_electronic arrays
allocate(efield_electronic(3,quick_molspec%nextpoint))
allocate(efield_nuclear(3,quick_molspec%nextpoint))

#ifdef MPIV
allocate(efield_electronic_aggregate(3,quick_molspec%nextpoint))
#endif


! Initilizes efield_electronic as it will be updated to account
! for contributions from different shell-pairs
efield_electronic(:,:) = 0.0d0
#ifdef MPIV
efield_electronic_aggregate(:,:) = 0.0d0
#endif

RECORD_TIME(timer_begin%TEFIELDGrid)

! Computes ESP_NUC
! Computes efield_nuclear
do igridpoint=1,quick_molspec%nextpoint
call efield_nuc(ierr, igridpoint, efield_nuclear(1,igridpoint))
end do

! Computes EField_ELEC
! Computes EField_ELEC by summing over contrbutions from individual shell-pairs

#ifdef MPIV
! do Ish=1,mpi_jshelln(mpirank)
Expand All @@ -264,9 +274,10 @@ subroutine compute_efield(ierr)
end do
#endif

RECORD_TIME(timer_end%TESPGrid)
timer_cumer%TESPGrid=timer_cumer%TESPGrid+timer_end%TESPGrid-timer_begin%TESPGrid
RECORD_TIME(timer_end%TEFIELDGrid)
timer_cumer%TEFIELDGrid=timer_cumer%TEFIELDGrid+timer_end%TEFIELDGrid-timer_begin%TEFIELDGrid

! Sum the nuclear and electronic part of EField and print
if (master) then
! for now, back to 'R' mode
call quick_open(iEFIELDFile,efieldFileName,'U','F','R',.false.,ierr)
Expand All @@ -282,7 +293,6 @@ subroutine compute_efield(ierr)
#endif
end subroutine compute_efield


subroutine efield_nuc(ierr, igridpoint, efield_nuclear_term)
use quick_molspec_module
implicit none
Expand Down Expand Up @@ -1266,86 +1276,14 @@ subroutine efield_1pdm(Ips,Jps,IIsh,JJsh,NIJ1, &
Cgrad2=Cgrad2+Xconstant2*attraxiaoopt(2,itemp1,itemp2,0)
Cgrad3=Cgrad3+Xconstant2*attraxiaoopt(3,itemp1,itemp2,0)

! itemp1new=trans(quick_basis%KLMN(1,III)+1,quick_basis%KLMN(2,III),quick_basis%KLMN(3,III))
! Agrad1=Agrad1+2.0d0*Xconstant2* &
! quick_basis%gcexpo(ips,quick_basis%ksumtype(IIsh))*attraxiao(itemp1new,itemp2,0)
! if(quick_basis%KLMN(1,III).ge.1)then
! itemp1new=trans(quick_basis%KLMN(1,III)-1,quick_basis%KLMN(2,III),quick_basis%KLMN(3,III))
! Agrad1=Agrad1-Xconstant2* &
! quick_basis%KLMN(1,III)*attraxiao(itemp1new,itemp2,0)
! endif
!
! itemp1new=trans(quick_basis%KLMN(1,III),quick_basis%KLMN(2,III)+1,quick_basis%KLMN(3,III))
! Agrad2=Agrad2+2.0d0*Xconstant2* &
! quick_basis%gcexpo(ips,quick_basis%ksumtype(IIsh))*attraxiao(itemp1new,itemp2,0)
! if(quick_basis%KLMN(2,III).ge.1)then
! itemp1new=trans(quick_basis%KLMN(1,III),quick_basis%KLMN(2,III)-1,quick_basis%KLMN(3,III))
! Agrad2=Agrad2-Xconstant2* &
! quick_basis%KLMN(2,III)*attraxiao(itemp1new,itemp2,0)
! endif

! itemp1new=trans(quick_basis%KLMN(1,III),quick_basis%KLMN(2,III),quick_basis%KLMN(3,III)+1)
! Agrad3=Agrad3+2.0d0*Xconstant2* &
! quick_basis%gcexpo(ips,quick_basis%ksumtype(IIsh))*attraxiao(itemp1new,itemp2,0)
! if(quick_basis%KLMN(3,III).ge.1)then
! itemp1new=trans(quick_basis%KLMN(1,III),quick_basis%KLMN(2,III),quick_basis%KLMN(3,III)-1)
! Agrad3=Agrad3-Xconstant2* &
! quick_basis%KLMN(3,III)*attraxiao(itemp1new,itemp2,0)
! endif

! itemp2new=trans(quick_basis%KLMN(1,JJJ)+1,quick_basis%KLMN(2,JJJ),quick_basis%KLMN(3,JJJ))
! Bgrad1=Bgrad1+2.0d0*Xconstant2* &
! quick_basis%gcexpo(jps,quick_basis%ksumtype(JJsh))*attraxiao(itemp1,itemp2new,0)
! if(quick_basis%KLMN(1,JJJ).ge.1)then
! itemp2new=trans(quick_basis%KLMN(1,JJJ)-1,quick_basis%KLMN(2,JJJ),quick_basis%KLMN(3,JJJ))
! Bgrad1=Bgrad1-Xconstant2* &
! quick_basis%KLMN(1,JJJ)*attraxiao(itemp1,itemp2new,0)
! endif

! itemp2new=trans(quick_basis%KLMN(1,JJJ),quick_basis%KLMN(2,JJJ)+1,quick_basis%KLMN(3,JJJ))
! Bgrad2=Bgrad2+2.0d0*Xconstant2* &
! quick_basis%gcexpo(jps,quick_basis%ksumtype(JJsh))*attraxiao(itemp1,itemp2new,0)
! if(quick_basis%KLMN(2,JJJ).ge.1)then
! itemp2new=trans(quick_basis%KLMN(1,JJJ),quick_basis%KLMN(2,JJJ)-1,quick_basis%KLMN(3,JJJ))
! Bgrad2=Bgrad2-Xconstant2* &
! quick_basis%KLMN(2,JJJ)*attraxiao(itemp1,itemp2new,0)
! endif

! itemp2new=trans(quick_basis%KLMN(1,JJJ),quick_basis%KLMN(2,JJJ),quick_basis%KLMN(3,JJJ)+1)
! Bgrad3=Bgrad3+2.0d0*Xconstant2* &
! quick_basis%gcexpo(jps,quick_basis%ksumtype(JJsh))*attraxiao(itemp1,itemp2new,0)
! if(quick_basis%KLMN(3,JJJ).ge.1)then
! itemp2new=trans(quick_basis%KLMN(1,JJJ),quick_basis%KLMN(2,JJJ),quick_basis%KLMN(3,JJJ)-1)
! Bgrad3=Bgrad3-Xconstant2* &
! quick_basis%KLMN(3,JJJ)*attraxiao(itemp1,itemp2new,0)
! endif
enddo
enddo
enddo
enddo

! quick_qm_struct%gradient(iASTART+1) = quick_qm_struct%gradient(iASTART+1)+ AGrad1
! quick_qm_struct%gradient(iASTART+2) = quick_qm_struct%gradient(iASTART+2)+ AGrad2
! quick_qm_struct%gradient(iASTART+3) = quick_qm_struct%gradient(iASTART+3)+ AGrad3

! quick_qm_struct%gradient(iBSTART+1) = quick_qm_struct%gradient(iBSTART+1)+ BGrad1
! quick_qm_struct%gradient(iBSTART+2) = quick_qm_struct%gradient(iBSTART+2)+ BGrad2
! quick_qm_struct%gradient(iBSTART+3) = quick_qm_struct%gradient(iBSTART+3)+ BGrad3

!if(iatom<=natom)then
! quick_qm_struct%gradient(iCSTART+1) = quick_qm_struct%gradient(iCSTART+1)+ CGrad1
! quick_qm_struct%gradient(iCSTART+2) = quick_qm_struct%gradient(iCSTART+2)+ CGrad2
! quick_qm_struct%gradient(iCSTART+3) = quick_qm_struct%gradient(iCSTART+3)+ CGrad3
!else
! One electron-point charge attraction grdients, update point charge gradient vector
! iCSTART = (iatom-natom-1)*3
! quick_qm_struct%ptchg_gradient(iCSTART+1) = quick_qm_struct%ptchg_gradient(iCSTART+1)+ CGrad1
! quick_qm_struct%ptchg_gradient(iCSTART+2) = quick_qm_struct%ptchg_gradient(iCSTART+2)+ CGrad2
! quick_qm_struct%ptchg_gradient(iCSTART+3) = quick_qm_struct%ptchg_gradient(iCSTART+3)+ CGrad3
efield(1) = efield(1)- CGrad1
efield(2) = efield(2)- CGrad2
efield(3) = efield(3)- CGrad3
!endif

End subroutine efield_1pdm

Expand Down Expand Up @@ -1411,20 +1349,9 @@ subroutine efield_shell_pair(IIsh,JJsh,efield_electronic)
* 2.d0 * sqrt(g/Pi)

do igridpoint=1,quick_molspec%nextpoint
! if(quick_basis%katom(IIsh).eq.iatom.and.quick_basis%katom(JJsh).eq.iatom)then
! continue
! else
! if(iatom<=natom)then
! Cx=xyz(1,iatom)
! Cy=xyz(2,iatom)
! Cz=xyz(3,iatom)
! Z=-1.0d0*quick_molspec%chg(iatom)
! else
Cx=quick_molspec%extxyz(1,igridpoint)
Cy=quick_molspec%extxyz(2,igridpoint)
Cz=quick_molspec%extxyz(3,igridpoint)
! Z=-1.0d0*quick_molspec%extchg(iatom-natom)
! endif

PCsquare = (Px-Cx)**2 + (Py -Cy)**2 + (Pz -Cz)**2

Expand All @@ -1433,7 +1360,6 @@ subroutine efield_shell_pair(IIsh,JJsh,efield_electronic)
call FmT(Maxm,U,aux)
do L = 0,maxm
aux(L) = -1.0d0*aux(L)*constant
! aux(L) = aux(L)*constant*Z
attraxiao(1,1,L)=aux(L)
enddo

Expand Down

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